A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries
artículo científico publicado en 2012
A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory
article
A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry
article
A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin−Orbit Effects for Reaction Dynamics
article
A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms.
artículo científico publicado en 2005
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2020
A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents
article
A Universal Organic Solvation Model
article
A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method
article
A class IV charge model for molecular excited states
article
A comparative analysis of variational methods for inelastic and reactive scattering
article
A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects
artículo científico publicado en 2008
A comparative study of potential energy surfaces for CH3+H2↔CH4+H
article
A converged full-dimensional calculation of the vibrational energy levels of (HF)2
article
A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”
scholarly article published in Computer Physics Communications
A direct test of the vibrationally adiabatic theory of chemical reactions
article
A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3
article by Antonio J. C. Varandas et al published June 1987 in Journal of Chemical Physics
A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
article
A general small-curvature approximation for transition-state-theory transmission coefficients
article
A high‐barrier potential energy surface for F+H2→HF+H
A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions
article by Bruce C. Garrett & Donald Truhlar published 15 November 1983 in Journal of Chemical Physics
A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction
article
A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories
A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies
A new ab initio potential energy surface for hydrogen atom on ruthenium(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of hydrogen and deuterium
artículo científico publicado en 1990
A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2→Na(3s 2S)+H2 or NaH+H
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
artículo científico publicado en 2006
A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations
A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations
article
A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons
A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions
artículo científico publicado en 2012
A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction
artículo científico publicado en 2016
A separable rotation approximation for the calculation of chemical reaction rates
article by Steven L. Mielke et al published December 1993 in Chemical Physics Letters
A simple approximation for the vibrational partition function of a hindered internal rotation
article
A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant
scientific article published in 1990
A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy
article
A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals
artículo científico publicado en 2008
A universal approach to solvation modeling
artículo científico publicado en 2008
A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents
article
A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies
A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies
ABCRATE: A program for the calculation of atom-diatom reaction rates
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution
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artículo científico publicado el 1 de diciembre de 1992
Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System
article
Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule
article
Ab initio Hartree-Fock calculations of electronic wave functions for the c³πu state of H2
Ab initio cross sections for excitation of the 2p state of hydrogen by electron impact at intermediate energies
Ab initio effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons
article published in 1976
Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions
article
Ab initio reaction paths and direct dynamics calculations
article
Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III.N2
article
Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3
article published in 1990
Abinitiocalculation of the vibrational energy transfer rate of H2in Ar using Monte Carlo classical trajectories and the forced quantum oscillator model
article
Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials
Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds
Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions
Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions
Accurate dipole moments from Hartree–Fock calculations by means of class IV charges
Accurate partial resonance widths for collinear reactive collisions
article by David W. Schwenke & Donald Truhlar published 15 July 1987 in Journal of Chemical Physics
Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H
article
Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations
article
Accurate, smooth, local, energy-dependent optical potentials for electron scattering
article
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.
artículo científico publicado en 2018
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.
artículo científico publicado en 2007
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants
artículo científico publicado en 2006
Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory
Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+
Adiabatic polarization potentials for electron scattering by N2 and CO
Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
article
Aggregation of Alkyllithiums in Tetrahydrofuran
Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3pstate of sodium by hydrogen molecules
article
Algorithm for locating narrow resonances in coupled-channel quantal scattering calculations
Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics.
artículo científico publicado en 2008
Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent
scholarly article by Bruce C. Garrett et al published March 1988 in The journal of physical chemistry
All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte.
artículo científico publicado en 2017
Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties
scholarly article
An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors
artículo científico publicado en 2016
An MIMD strategy for quantum mechanical reactive scattering calculations
An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer
article
An approximate potential energy surface for HeI2 collisions
An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogs
scientific article published in 1991
An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics
artículo científico publicado en 2012
An improved calculation of the transition state for the F + H2 reaction
article
An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions
artículo científico publicado en 2015
An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′
An improved potential energy surface for the degenerate rearrangement of (HF)2
article
An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials
Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He
article
Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentat
artículo científico publicado en 2013
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
artículo científico publicado en 2017
Analytic Potential Energy Functions for Aluminum Clusters
scholarly article by Ahren W. Jasper et al published July 2004 in Journal of Physical Chemistry
Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles
scholarly article by Ahren W. Jasper et al published March 2005 in Journal of Physical Chemistry
Analytic gradients for state-averaged multiconfiguration pair-density functional theory
artículo científico publicado en 2020
Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H
Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges
article
Anchor Points Reactive Potential for Bond-Breaking Reactions
artículo científico publicado en 2014
Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum
article
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.
artículo científico publicado en 2017
Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree–Fock theory, and density functional theory
article
Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy
Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters
Application of the Quasiminimum Principle to Calculations on Electron Scattering by Atomic Hydrogen
Application of the Statistical Phase‐Space Theory to the Reaction K+HCl→KCl+H and to Inelastic Scattering
Application of the configuration-interaction method and the random phase approximation to theAb Initio calculation of electronic excitation energies of H2o
Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical
article
Application of the matrix-effective-potential formalism to electron-neon scattering at 150 - 700-eV impact energy and comparison to optical-potential calculations
scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 June 1982 in Physical Review A
Application of the variational least squares method to inelastic scattering
article by Joseph Abdallah & Donald Truhlar published 15 June 1974 in Journal of Chemical Physics
Applications and validations of the Minnesota density functionals
Approximations for the exchange potential in electron scattering
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
article published in 2006
Are Molecular Orbitals Delocalized?
Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces?
Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method
artículo científico publicado en 2004
Army ants tunneling for classical simulations
Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results
artículo científico publicado en 2013
Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions
Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation
Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal−Ligand Bonding
Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases
article published in 2006
Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins
artículo científico publicado en 2019
Assessment of Model Chemistries for Noncovalent Interactions
artículo científico publicado en 2006
Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.
artículo científico publicado en 2017
Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4).
artículo científico publicado en 2008
Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene
artículo científico publicado en 2008
Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters
article by Erin E. Dahlke & Donald Truhlar published June 2006 in Journal of Physical Chemistry
Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers
artículo científico publicado en 2008
Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory
artículo científico publicado en 2020
Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water
artículo científico publicado en 2016
Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings
artículo científico publicado en 2013
Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz Exposed to Atomic and Molecular Oxygen
Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis
scientific article published in 2007
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals
scientific article published on 09 September 2019
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.
artículo científico publicado en 2018
B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule
artículo científico publicado en 2015
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory
artículo científico publicado en 2016
Basis-set extrapolation
Benchmark Ab Initio Calculations of the Barrier Height and Transition-State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and Its Use to Assess the Performance of Density Functionals
article by Oksana Tishchenko & Donald Truhlar published 19 September 2012 in Journal of Physical Chemistry Letters
Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate
Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
article
Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods
artículo científico publicado en 2012
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
scholarly article by Yan Zhao et al published March 2005 in Journal of Physical Chemistry A
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods
scholarly article by Yan Zhao et al published April 2006 in Journal of Physical Chemistry A
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods
artículo científico publicado en 2009
Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights
Benchmark calculations of thermal reaction rates. I. Quantal scattering theory
Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
article published in 2007
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization
artículo científico publicado en 2018
Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆
Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Mult
article published in 2012
Blind test of density-functional-based methods on intermolecular interaction energies
artículo científico publicado en 2016
Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases†
Bond‐distance and bond‐angle constraints in reaction‐path dynamics calculations
article
Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.
artículo científico publicado en 2017
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
artículo científico publicado en 2014
Calcium vapor adsorption on the metal-organic framework NU-1000: structure and energetics
article
Calculated product-state distributions for the reaction H + D2 → HD + D at relative translational energies 0.55 and 1.30 eV
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
artículo científico publicado en 2019
Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction
article
Calculation of partial widths and isotope effects for reactive resonances by a reaction‐path Hamiltonian model: Test against accurate quantal results for a twin‐saddle point system
article
Calculation of reaction rates and kinetic isotope effects for dissociative chemisorption of H2 and D2 on Ni(100), Ni(110), and Ni(111) surfaces
article
Calculation of semiconductor band gaps with the M06-L density functional
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models
artículo científico publicado en 2013
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2021
Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD↔OD+H and O+HD↔OH+D
Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
artículo científico publicado en 2017
Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical
artículo científico publicado en 2005
Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase
article
Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions
article
Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst
article by Hsiao-Ching Yang et al published 8 August 2011 in Organometallics
Carbon tunneling from a single quantum state
artículo científico publicado en 2003
Cerium Metal–Organic Framework for Photocatalysis
artículo científico publicado en 2018
Challenges for large scale simulation: general discussion
scientific article published on 23 November 2020
Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states
article
Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange
article
Charge Model 4 and Intramolecular Charge Polarization
article
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
article
Chemical Reactivity in the Ground and the Excited State
Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances
artículo científico publicado en 2014
Chemical reaction thresholds are resonances
article by Ronald S. Friedman et al published September 1991 in Chemical Physics Letters
Chemical reactivity: Inverse solvent design
artículo científico publicado en 2013
Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions
artículo científico publicado en 2013
Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method
article
Class IV charge models: A new semiempirical approach in quantum chemistry
article
Classical S matrix: Application of the Bessel uniform approximation to a chemical reaction
Classical S matrix: Application to classically forbidden vibrational excitation for He+HBr and H+Br2
article
Classical S matrix: numerical applications to classically allowed chemical reactions
article by James W. Duff & Donald Truhlar published April 1974 in Chemical Physics
Classical generalized transition-state theory. Application to a collinear reaction with two saddle points
article published in 1981
Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories
article
Close‐coupling calculations of differential cross sections for elastic scattering and rotational excitation of hydrogen molecules by electrons at 10 and 40 eV
Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln−m ↔ Aln with n = 2−60 and m = 1−8
Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm+ Aln−m↔ Alnwithn= 2−60 andm= 1−8
Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.
artículo científico publicado en 2004
Collapsed close-coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace.
artículo científico publicado en 1985
Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory
article
Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm.
artículo científico publicado en 2010
Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry
artículo científico publicado en 2012
Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.
artículo científico publicado en 2017
Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase
artículo científico publicado en 2007
Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction
article
Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method
Combining Wave Function Methods with Density Functional Theory for Excited States
artículo científico publicado en 2018
Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].
artículo científico publicado en 2016
Comment on “More accurate generalized gradient approximation for solids”
scholarly article in Physical Review B, vol. 78 no. 19, November 2008
Comment on “Optical conversion of conical intersection to avoided crossing” by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
artículo científico publicado en 2011
Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state
artículo científico publicado en 2010
Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
article
Comparative assessment of density functional methods for 3d transition-metal chemistry.
artículo científico publicado en 2006
Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all J
scientific article published in 1989
Comparison of convergence for the schwinger, optimized anomaly-free, and optimized minimum-norm variational methods for potential scattering
Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
article
Comparison of local exchange potentials for electron–N2 scattering
Comparison of local‐exchange approximations for intermediate‐energy electron–molecule differential cross sections
Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H2→HD+H
scholarly article by Normand C. Blais et al published 15 July 1989 in Journal of Chemical Physics
Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D
article
Completely L2Golden Rule method for resonance energies and widths
Complex generalized minimal residual algorithm for iterative solution of quantum‐mechanical reactive scattering equations
Complex optical potential model for electron–molecule scattering, elastic scattering, and rotational excitation of H2 at 10–100 eV
article
Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms
artículo científico publicado en 2015
Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl
article
Compressed-State Multistate Pair-Density Functional Theory
artículo científico publicado en 2020
Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface
article
Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis
artículo científico publicado en 2017
Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes
article by Bo Wang et al published 18 June 2015 in Journal of Physical Chemistry
Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential
article by Pablo Jaque et al published April 2007 in Journal of Physical Chemistry C
Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms
artículo científico publicado en 2017
Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000
article
Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials
article published in 2007
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights
article published in 2011
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
artículo científico publicado en 2010
Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions
artículo científico publicado en 2008
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
article by Paul Winget et al published 2000 in Physical Chemistry Chemical Physics
Computational electrochemistry: prediction of liquid-phase reduction potentials.
artículo científico publicado en 2014
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization
scholarly article by Jingyun Ye et al published April 2018 in Journal of Catalysis
Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole
artículo científico publicado en 2015
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants
artículo científico publicado en 2011
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries
article
Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.
artículo científico publicado en 2013
Conditions for the definition of a strictly diabatic electronic basis for molecular systems
Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6
Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
artículo científico publicado en 2014
Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories
article
Conservation of Angular Momentum in Direct Nonadiabatic Dynamics
artículo científico publicado en 2020
Consistent van der Waals radii for the whole main group
artículo científico publicado en 2009
Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory
scholarly article by Aleksandr V. Marenich et al published 19 November 2012 in Angewandte Chemie International Edition
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
article by Yan Zhao & Donald Truhlar published 14 May 2008 in Journal of Chemical Physics
Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
article
Continuum exchange integrals for algebraic variational calculations of electron-atom scattering using slater-type orbitals as basis functions
scholarly article by Joseph Abdallah & Donald Truhlar published May 1975 in Computer Physics Communications
Contracted basis functions for variational solutions of quantum mechanical reactive scattering problems
article published in 1990
Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations
Convenient determination of resonance states in atomic collisions
Converged calculations of rotational energy transfer in HF?HF collisions
Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules
article
Converged close coupling calculations for V-V energy transfer: 2HF(v=1)?HF(v=2)+HF(v=0)
article published in 1986
Converged quantum dynamics calculations for the F+H2 reaction on the well‐studied M5 potential‐energy surface
article
Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection
article
Converged three-dimensional quantum mechanical reaction probabilities and delay times for the F+H2 reaction on a potential energy surface with a realistic exit valley
Converged three‐dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces
Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane
article
Convergence of L2 methods for scattering problems
Convergence of variational calculations of the ground-state energy of HF dimer
article
Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights
Convex Arrhenius plots and their interpretation
artículo científico publicado en 2001
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol
scientific article published on 18 November 2020
Correction to "Dual Lithiophilic Structure for Uniform Li Deposition"
artículo científico publicado en 2020
Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions".
artículo científico publicado en 2015
Correction to Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2015
Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
artículo científico publicado en 2015
Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).
artículo científico publicado en 2015
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
artículo científico publicado en 2015
Correlated Capped Subsystem Method for the Calculation of Substituent Effects on Bond Energies
Correlated capped subsystem calculations as a way to include electron correlation locally: a test for substituent effects on bond energies
article published in 1996
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
artículo científico publicado en 2016
Correlation and solvation effects on heterocyclic equilibria in aqueous solution
scientific article published in 1993
Correlation balance in basis sets for electronic structure calculations
Coupled quasidiabatic potential energy surfaces for LiFH
Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes
article published in 2009
Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase
artículo científico publicado en 2007
Criterion of minimum state density in the transition state theory of bimolecular reactions
Critical Properties of Aluminum
scholarly article by Divesh Bhatt et al published April 2006 in Journal of the American Chemical Society
Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.
artículo científico publicado en 2009
Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics
article
Current Status of Transition-State Theory
Current status of transition-state theory
article
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix
artículo científico publicado en 2021
Degeneracy-corrected perturbation theory for electronic structure calculations
Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion
artículo científico publicado en 2017
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking
artículo científico publicado en 2008
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
Density Functionals for Inorganometallic and Organometallic Chemistry
article
Density Functionals for Noncovalent Interaction Energies of Biological Importance
article published in 2007
Density Functionals with Broad Applicability in Chemistry
Density functional approximations for charge transfer excitations with intermediate spatial overlap
Density functional solvation model based on CM2 atomic charges
article
Density functional study of CO and NO adsorption on Ni-doped MgO(100)
Density functional study of methyl radical association kinetics.
artículo científico publicado en 2008
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
Density functional theory for transition metals and transition metal chemistry
artículo científico publicado en 2009
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
artículo científico publicado en 2018
Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange
article
Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2reaction
article
Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures
artículo científico publicado en 2005
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
article
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
article by Yan Zhao et al published March 2006 in Journal of Chemical Theory and Computation
Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.
artículo científico publicado en 2013
Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions
Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y .fwdarw. CH3X + Y- (X, Y = Cl, Br, I)
scientific article published in 1995
Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
article
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
artículo científico publicado en 2013
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.
artículo científico publicado en 2017
Diabatization based on the dipole and quadrupole: The DQ method
artículo científico publicado en 2014
Differential and Integral Cross Sections for Excitation of the 2¹P State of Helium by Electron Impact
article published in 1970
Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations
scholarly article by Jack G. Lauderdale & Donald Truhlar published December 1985 in Surface Science
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2021
Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.
artículo científico publicado en 2010
Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen
article
Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam
Direct calculation of the equilibrium value of the energy of activation for dissociation of molecular hydrogen by argon and evidence for the important contribution of collisional dissociation from low vibrational quantum numbers and high rotational q
article
Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions
article
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen
artículo científico publicado en 2019
Direct diabatization based on nonadiabatic couplings: the N/D method
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
article published in 2002
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions
article
Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals
artículo científico publicado en 2009
Dispersion-equation approach to obtaining complex optical potentials for electron scattering
Dispersion-equation approach to obtaining polarization potentials for quantum-mechanical electron-scattering calculations
Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies
Dissociation potential for breaking a CH bond in methane
article published in 1985
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
artículo científico publicado en 2015
Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?
article by Michael D. Hack et al published January 2000 in Journal of Physical Chemistry A
Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions?
Does DFT+U mimic hybrid density functionals?
article published in 2016
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?
artículo científico publicado en 2017
Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
Dual Lithiophilic Structure for Uniform Li Deposition
artículo científico publicado en 2019
Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam
artículo científico publicado en 2017
Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections
artículo científico publicado en 2017
Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity
artículo científico publicado en 2017
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
artículo científico publicado en 1990
Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K
artículo científico publicado en 1981
Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F2 and Cl2
article
Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes
article
Dynamics of gas-phase reactions of muonium
article
Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations
article
Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation
article
Editorial
Editorial
Effect of Charge Polarization on Inelastic Scattering: Differential and Integral Cross Sections for Excitation of the 2¹S State of Helium by Electron Impact
Effect of bending potential on calculated product‐state distributions for the reaction H+D2 → HD+D
Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions
article by James W. Duff et al published 15 March 1975 in Journal of Chemical Physics
Effect of energy dependence of the density of states on pressure-dependent rate constants
artículo científico publicado en 2018
Effect of hydration and dimerization of the formamidine rearrangement
artículo científico publicado en 1991
Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl
artículo científico publicado en 1990
Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H
Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces
article by Steven E. Wonchoba & Donald Truhlar published 15 December 1993 in Journal of Chemical Physics
Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6
artículo científico publicado en 2019
Effective potential approach to electron-molecule scattering theory
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
Effects of O18 isotopic substitution on the rotational spectra and potential splitting in the OH–OH2 complex: Improved measurements for O16H–O16H2 and O18H–O18H2, new measurements for the mixed isotopic forms, and ab initio calculations of the
Effects of the Pauli principle on electron scattering by open‐shell targets
article published in 1976
Efficient Approach to Reactive Molecular Dynamics with Accurate Forces
article
Efficient Diffuse Basis Sets for Density Functional Theory
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians
article by Hai Lin et al published May 2004 in Journal of Physical Chemistry A
Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene
artículo científico publicado en 2017
Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.
artículo científico publicado en 2009
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
artículo científico publicado en 2013
Eigenmode analysis of vibrational and rotational energy relaxation in nonlinear systems
article
Electron Scattering by Molecules with and without Vibrational Excitation. IV. Elastic Scattering and Excitation of the First Vibrational Level for N2 and CO at 20 eV
article
Electron Scattering by Molecules with and without Vibrational Excitation. V. Elastic Scattering and Nonresonant Vibrational Excitation of N2 at 30–83 eV
article
Electron Scattering with and without Vibrational Excitation. VIII. Comment on a Theory of Small-Energy-Transfer Collisions Dominated by Long-Range Forces
article
Electron scattering by CO2: Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy
Electron scattering by N2 at 5 and 10 eV: Rotational–vibrational close‐coupling calculations and crossed beam studies of vibrational excitation
article
Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials
article
Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30–75 eV
article published in 1976
Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
article
Electronic decoherence time for non-Born-Oppenheimer trajectories
Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol
Electronically nonadiabatic trajectories: Continuous surface switching II
article by Michael D. Hack & Donald Truhlar published 15 February 2001 in Journal of Chemical Physics
Electron–molecule scattering at intermediate energy. Centrifugal-dominant channel decoupling and the INDOX polarized SCF model applied to N2 at 50 eV
article
Electrostatic component of solvation: Comparison of SCRF continuum models
article
Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges
article by Hannah R. Leverentz et al published 9 June 2009 in Journal of Chemical Theory and Computation
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
article by Erin E. Dahlke & Donald Truhlar published July 2007 in Journal of Chemical Theory and Computation
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
article by Erin E. Dahlke & Donald Truhlar published January 2007 in Journal of Chemical Theory and Computation
Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems
artículo científico publicado en 2011
Electrostatically Embedded Many-Body Expansion for Simulations
article by Erin E. Dahlke & Donald Truhlar published January 2008 in Journal of Chemical Theory and Computation
Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides
artículo científico publicado en 2013
Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.
artículo científico publicado en 2008
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
artículo científico publicado en 2012
Embedded diatomics-in-molecules: a method to include delocalized electronic interactions in the treatment of covalent chemical reactions at metal surfaces
article published in 1989
Embedded‐cluster model for the effect of phonons on hydrogen surface diffusion on copper
article
Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine
Energetics of van der Waals adsorption on the metal-organic framework NU-1000 with Zr6-oxo, hydroxo, and aqua nodes
artículo científico publicado en 2017
Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models
article
Energy transfer through exciplex funnel states
article by Steven L. Mielke et al published July 1993 in Journal of the American Chemical Society
Energy-dependent polarization potential, dispersion-relation absorption potential, and matrix effective potential for electron-neon scattering at 10 — 100 eV
scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 August 1982 in Physical Review A
Energy‐adapted basis sets for quantal scattering calculations
Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks
Enhancement of the Reaction Cross Section of He+H2+→HeH++H by Vibrational Excitation of H2+According to the Statistical Phase‐Space Theory
article
Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
Entropic Contributions to Free Energies of Solvation
Entropic Effects on the Free Energies of Clusters in Silane Plasmas
Erratum and Addendum: Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions [J. Chem. Phys. 82, 4543 (1985)]
scholarly article published in Journal of Chemical Physics
Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]
scholarly article published in Chemical Physics Letters
Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)].
artículo científico publicado en 2016
Erratum: A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3s2S)+H2 or NaH+H [J. Chem. Phys. 96, 2895 (1992)]
scholarly article published in Journal of Chemical Physics
Erratum: Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule
scholarly article published in Journal of Chemical Physics
Erratum: Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3 [J. Chem. Phys. 93, 1761 (1990)]
scholarly article published in Journal of Chemical Physics
Erratum: Energy-dependent polarization potential, dispersion-relation absorption potential, and matrix effective potential for electron-neon scattering at 10-100 eV
scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 November 1983 in Physical Review A
Erratum: Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2
artículo científico publicado en 1979
Erratum: Generalized valence‐bond investigation of the reaction H+Br2→HBr+Br
scholarly article published in Journal of Chemical Physics
Erratum: Investigation of the assumptions of the multiple‐scattering method for electron–molecule scattering cross sections [J. Chem. Phys. 72, 3206 (1980)]
scholarly article published in Journal of Chemical Physics
Erratum: Many-body tight-binding model for aluminum nanoparticles [Phys. Rev. B71, 045423 (2005)]
article
Erratum: Monte Carlo trajectories: The reaction H+Br2→HBr+Br
article
Erratum: Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K [J. Chem. Phys. 86, 2697 (1987)]
scholarly article published in Journal of Chemical Physics
Erratum: Multiple potential energy surfaces for reactions of species in degenerate electronic states
article
Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method
artículo científico publicado en 2012
Erratum: Stabilization calculations of resonance energies for chemical reactions [J. Chem. Phys. 76, 1790 (1982)]
scholarly article published in Journal of Chemical Physics
Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 82, 2418 (1985); 84, 4113(E) (1986)]
scholarly article published in Journal of Chemical Physics
Erratum: Test of approximate methods for the calculation of the static potential for electron scattering by CO
scholarly article published in Journal of Chemical Physics
Erratum: Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’ [J. Chem. Phys. 90, 3102 (1989)]
scholarly article published in Journal of Chemical Physics
Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)]
article
Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)]
scholarly article published in Journal of Chemical Physics
Erratum: “Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. 116, 5424 (2002)]
scholarly article published in Journal of Chemical Physics
Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]
scholarly article published in Journal of Chemical Physics
Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]
scholarly article published in Journal of Chemical Physics
Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)]
scholarly article published in Journal of Chemical Physics
Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study” [J. Chem. Phys. 115, 7945 (2001)]
scholarly article published in Journal of Chemical Physics
Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]
scholarly article published in Journal of Chemical Physics
Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers
article by Erin E. Dahlke et al published January 2008 in Journal of Chemical Theory and Computation
Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2Reaction
Exact quantum dynamics and tests of the distorted-wave approximation for the O(3P)+ HD reaction
article
Exact quantum mechanical reaction probabilities and rate constants for the isotopic collinear H+H2 reactions
article
Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface
Exact tunneling calculations
scientific article published in 1971
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2022
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem
scientific article published on 28 July 2021
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
Exciplex funnel resonances in chemical reaction dynamics: The nonadiabatic tunneling case associated with an avoided crossing at a saddle point
article
Excitation spectra of retinal by multiconfiguration pair-density functional theory
Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution
article
Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin
article
Explanation of the Source of Very Large Errors in Many Exchange–Correlation Functionals for Vanadium Dimer
scholarly article by Wenjing Zhang et al published 30 May 2014 in Journal of Chemical Theory and Computation
Explanation of the Unusual Temperature Dependence of the Atmospherically Important OH + H2S → H2O + HS Reaction and Prediction of the Rate Constant at Combustion Temperatures
scientific article published in 2007
Explicit polarization: a quantum mechanical framework for developing next generation force fields
artículo científico publicado en 2014
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
artículo científico publicado en 2008
Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy
artículo científico publicado en 2018
Extended separated-pair approximation for transition metal potential energy curves
scientific article published on 01 March 2020
Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur.
artículo científico publicado en 2008
Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1)
Extension of the platform of applicability of the SM5.42R universal solvation model
article
Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method
article
Extrapolation of high-order correlation energies: the WMS model
article
Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
article by Ahren W. Jasper et al published April 2002 in Journal of Chemical Physics
Finite difference boundary value method for solving one-dimensional eigenvalue equations
Finite-difference boundary-value method for determination of resonance widths in atomic collisions
Fixed-nuclei and laboratory-frame formalisms for electron scattering by a spherical top, with full incorporation of symmetry
article published in 1987
Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries
artículo científico publicado en 2018
Force field variations along the torsional coordinates of CH3OH and CH3CHO
Forcing Conservation of Particle Flux in Perturbation-Theory Calculations of Inelastic Scattering
article
Foreword
Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
artículo científico publicado en 2012
Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra
artículo científico publicado en 2017
Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Alnwithn= 2−60
Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell
artículo científico publicado en 2010
Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands
article
Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters
artículo científico publicado en 2010
From Force Fields to Dynamics: Classical and Quantal Paths
scientific article published in Science
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole
artículo científico publicado en 2017
Full-dimensional multi-state simulation of the photodissociation of thioanisole
artículo científico publicado en 2017
Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol
artículo científico publicado en 2019
Full‐response pseudochannels: A new method for converging coupled‐channels scattering calculations. Theory and examples
article
Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2
Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing
General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane
article
General method for removing resonance singularities in quantum mechanical perturbation theory
article published in 1996
General parameterized SCF model for free energies of solvation in aqueous solution
article
General parameterized SCF model for free energies of solvation in aqueous solution [Erratum to document cited in CA115(20):216293p]
scholarly article published in Journal of the American Chemical Society
General potential-energy function for H/Ni and dynamics calculations of surface diffusion, bulk diffusion, subsurface-to-surface transport, and absorption
article
Generalized Born Solvation Model SM12.
artículo científico publicado en 2012
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
article by Roberto Peverati et al published 25 July 2011 in Journal of Physical Chemistry Letters
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics
article published in 2004
Generalized born fragment charge model for solvation effects as a function of reaction coordinate
article
Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals
artículo científico publicado en 2005
Generalized newton variational principle-ℒ︁2 amplitude density treatment of the 3-dimensional quantal reaction F + H2 → HF(vf) + H: Comparison of reaction probabilities and state-to-state collisional delay times for zero and nonzero total angul
Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect
article by Bruce C. Garrett & Donald Truhlar published 15 March 1980 in Journal of Chemical Physics
Generalized transition state theory in terms of the potential of mean force
Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions
scientific article published in 1979
Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products
scientific article published in 1979
Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules
Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules
Generalized valence‐bond investigation of the reaction H+Br2→HBr+Br
article published in 1978
Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems
artículo científico publicado en 2017
Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7
Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations
artículo científico publicado en 2011
Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics.
artículo científico publicado en 2007
Global ab initio ground-state potential energy surface of N4.
artículo científico publicado en 2013
Global control of suprathreshold reactivity by quantized transition states
scientific article published in 1991
Global potential‐energy surfaces for H2Cl
Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction
artículo científico publicado en 2016
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions
artículo científico publicado en 2010
Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides
H+H2Thermal Reaction: A Convergence of Theory and Experiment
artículo científico publicado en 2003
HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies.
artículo científico publicado en 2016
HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
Hartree-Fock generalized oscillator strengths for electron impact excitation of the 2¹P state of helium
Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations
artículo científico publicado en 2019
High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations
High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations
High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H
article
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomi
article
Homogeneous nucleation with magic numbers: Aluminum
scholarly article by Steven L. Girshick et al published 7 October 2009 in Journal of Chemical Physics
How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?
artículo científico publicado en 2021
How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?
artículo científico publicado en 2012
How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points
article published in 2000
How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?
article
How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?
How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
artículo científico publicado en 2011
How Well Can New-Generation Density Functionals Describe Protonated Epoxides Where Older Functionals Fail?
article by Yan Zhao & Donald Truhlar published January 2007 in Journal of Organic Chemistry
How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?
article by Yan Zhao & Donald Truhlar published February 2008 in Journal of Physical Chemistry A
How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?
artículo científico publicado en 2017
How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion
article
How accurate are electronic structure methods for actinoid chemistry?
article
How enzymes work: analysis by modern rate theory and computer simulations
artículo científico publicado en 2004
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?
How well can new-generation density functional methods describe stacking interactions in biological systems?
artículo científico publicado en 2005
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
article
Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects
artículo científico publicado en 2003
Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions.
artículo científico publicado en 2006
Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants.
artículo científico publicado en 2015
Hydrogen Atom Transfers in B12 Enzymes
Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical
Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene
artículo científico publicado en 2018
Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.
artículo científico publicado en 2017
Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
artículo científico publicado en 1999
Importance of Quantum Effects for C−H Bond Activation Reactions
article published in 1997
Importance of long-range forces and short-range forces in electron scattering: Elastic scattering by N2 at 10 and 30 eV
article
Importance of quartic anharmonicity for bending partition functions in transition-state theory
article published in 1979
Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase
artículo científico publicado en 2003
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L.
artículo científico publicado en 2012
Improved Density Functionals for Water
Improved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions†
article
Improved Predictive Tools for Structural Properties of Metal-Organic Frameworks
scientific article published on 28 March 2020
Improved algorithm for corner-cutting tunneling calculations
Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H
Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins
artículo científico publicado en 2010
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules
article
Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane
article
Improved methods for semiempirical solvation models
article
Improved potential energy surfaces for the reaction O(3P)+H2→OH+H
Improved techniques for outgoing wave variational principle calculations of converged state‐to‐state transition probabilities for chemical reactions
article
Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations
article by Ahren W. Jasper & Donald Truhlar published February 2003 in Chemical Physics Letters
Improved treatment of threshold contributions in variational transition-state theory
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme
artículo científico publicado en 2015
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
article
Including Charge Penetration Effects in Molecular Modeling
article
Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations
artículo científico publicado en 2013
Including Tunneling in Non-Born-Oppenheimer Simulations
artículo científico publicado en 2014
Inclusion of nonequilibrium continuum solvation effects in variational transition state theory
Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force
article
Incorporation of a QM/MM buffer zone in the variational double self-consistent field method
artículo científico publicado en 2008
Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
artículo científico
Incorporation of quantum effects in generalized-transition-state theory
Infinite basis limits in electronic structure theory
article published in 1999
Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods.
artículo científico publicado en 2005
Infinite‐order sudden approximation for rotational excitation of hydrogen molecules by electrons in the energy range 10–40 eV
Infrared absorption line strengths of the Na⋯FH van der Waals molecule
Intermediate coupling probability matrix approach to chemical reactions. Dependence of the reaction cross section for potassium + hydrochloric acid .far. potassium chloride + hydrogen on initial translational and vibrational energy
article
Internal-state nonequilibrium effects for a fast, second-order reaction
Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates
article
Interpolated Variational Transition-State Theory by Mapping
article published in 1998
Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K
Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations
article
Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs
Interpretation of ortho–para hydrogen conversion
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods
artículo científico publicado en 2020
Introductory lecture: nonadiabatic effects in chemical dynamics
artículo científico publicado en 2004
Investigation of the shape of the imaginary part of the optical-model potential for electron scattering by rare gases
article
Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?
artículo científico publicado en 2018
Iterative methods for solving the non-sparse equations of quantum mechanical reactive scattering
article
Kinetic isotope effects for the reactions of muonic helium and muonium with H2.
artículo científico publicado en 2011
Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br
Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory
artículo científico publicado en 2016
Kinetics of hydrogen-transfer isomerizations of butoxyl radicals
artículo científico publicado en 2010
Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical
Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State
artículo científico publicado en 2012
Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
artículo científico publicado en 2018
Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry
artículo científico publicado en 2018
Kinetics of the Toluene Reaction with OH Radical
scientific article published on 29 May 2019
Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more
artículo científico publicado en 2013
Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in iso
L2 amplitude density method for multichannel inelastic and rearrangement collisions
article
L2golden rule method to calculate partial widths for the decay of resonance states
article by Susan C. Tucker & Donald Truhlar published 15 March 1988 in Journal of Chemical Physics
Large entropic effects on the thermochemistry of silicon nanodusty plasma constituents
artículo científico publicado en 2014
Large tunneling effects in the migration of chemisorbed hydrogen on a metal
artículo científico publicado en 1985
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
scientific article published in 2022
Lateral confinement of image electron wave function by an interfacial dipole lattice
Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions
article
Legendre moment method for calculating differential scattering cross sections from classical trajectories with Monte Carlo initial conditions
Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6.
artículo científico publicado en 2014
Localized Active Space Pair-Density Functional Theory
artículo científico publicado en 2021
Localized Gaussian wave packet methods for inelastic collisions involving anharmonic oscillators
Localized second-order optical potential for electron scattering in terms of imaginary-frequency susceptibilities
article by Steven M. Valone et al published 1 June 1982 in Physical Review A
Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional
Long-standing themes in computational chemical dynamics
article
Low‐energy electron–molecule scattering: Comparison of coupled channel treatments of e−N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential
M06-SX screened-exchange density functional for chemistry and solid-state physics
scientific article published on 17 January 2020
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases
scientific article published on 03 April 2020
M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications
scientific article published on 05 August 2019
MC-PDFT can calculate singlet-triplet splittings of organic diradicals
artículo científico publicado en 2018
MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations
article by Patton L. Fast & Donald Truhlar published July 2000 in Journal of Physical Chemistry A
MIDI! basis set for silicon, bromine, and iodine
scholarly article by Jiabo Li et al published 12 May 1998 in Theoretical Chemistry Accounts
MIDIX basis set for the lithium atom: Accurate geometries and atomic partial charges for lithium compounds with minimal computational cost
article published in 2001
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
artículo científico publicado en 2016
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
article by Haoyu S Yu et al published 1 August 2016 in Chemical Science
MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
article
MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
article
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory
article
Many-body tight-binding model for aluminum nanoparticles
article
Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods
article
Matrix effective potential for electronic response in electron scattering with application to He at 30–400 eV impact energy
article
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).
artículo científico publicado en 2015
Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes
artículo científico publicado en 2016
Mechanisms and free energies of enzymatic reactions
artículo científico publicado en 2006
Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling†
Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts
article
Metal-organic charge transfer can produce biradical states and is mediated by conical intersections
artículo científico publicado en 2010
Minimally augmented Karlsruhe basis sets
Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories
MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries
article published in 2018
Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects
article
Model potentials for electron scattering: Converged close coupling calculations for the differential cross section fore−N2at 30–50 eV
article
Model space diabatization for quantum photochemistry
artículo científico publicado en 2015
Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride
scientific article published in 1994
Modeling free energies of solvation in olive oil.
artículo científico publicado en 2008
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.
artículo científico publicado en 2014
Modeling the kinetics of bimolecular reactions
artículo científico publicado en 2006
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
artículo científico publicado en 2015
Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling
article by Titus V. Albu et al published September 2001 in Journal of Physical Chemistry A
Molecular Modeling of Combustion Kinetics. The Abstraction of Primary and Secondary Hydrogens by Hydroxyl Radical
article published in 1997
Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution
Molecular modeling of solvation. Cl−(D2O)
Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene
article
Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria
article published in 1991
Monte Carlo trajectories: Alignment of HBr rotational angular momentum as a function of scattering angle for the reaction H+Br2→HBr+Br
Monte Carlo trajectories: Dynamics of the reaction F+D2 on a semiempirical valence‐bond potential energy surface
article
Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K
Monte Carlo trajectory calculations of the energy of activation for collision‐induced dissociation of H2 by Ar as a function of rotational energy
Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation
Monte Carlo trajectory study of Ar+H2collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering
Monte Carlo trajectory study of Ar+H2collisions: Thermally averaged vibrational transition rates at 4500 °K
article
More reliable partial atomic charges when using diffuse basis sets
article
Multi-Coefficient Correlation Method for Quantum Chemistry
scholarly article by Patton L. Fast et al published July 1999 in Journal of Physical Chemistry A
Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
article
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
article
Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions
article
Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature depen
artículo científico publicado en 2015
Multi-state pair-density functional theory
scientific article published on 17 September 2020
Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals
artículo científico publicado en 2011
Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
article
Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity
article published in 2012
Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions: The Benzene Dimer
Multicoefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4Reaction and Its12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment
Multiconfiguration Density-Coherence Functional Theory
artículo científico publicado en 2021
Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.
artículo científico publicado en 2006
Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2014
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings
artículo científico publicado en 2022
Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.
artículo científico publicado en 2017
Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
article
Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
artículo científico publicado en 2015
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
artículo científico publicado en 2017
Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
artículo científico publicado en 2015
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
artículo científico publicado en 2017
Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
scientific article published on 04 April 2019
Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).
artículo científico publicado en 2015
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
artículo científico publicado en 2016
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
article by Yongho Kim et al published 8 February 2000 in Journal of Chemical Physics
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.
artículo científico publicado en 2017
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.
artículo científico publicado en 2018
Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics
artículo científico publicado en 2015
Multiconfigurational Effects on the Density Coherence
scientific article published on 21 October 2020
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
artículo científico publicado en 2006
Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments
artículo científico publicado en 2012
Multilevel geometry optimization
Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
scientific article published on 18 June 2019
Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical
Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States
article
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2
scientific article published on 20 June 2018
Multireference Model Chemistries for Thermochemical Kinetics
article
Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion
scientific article published on 07 November 2019
Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity
article published in 2012
NWChem: Past, present, and future
artículo científico publicado en 2020
Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions
artículo científico publicado en 2015
Nanosolids, Slushes, and Nanoliquids: Characterization of Nanophases in Metal Clusters and Nanoparticles
scientific article published in 2008
Nanothermodynamics of metal nanoparticles
Narrow Subthreshold Quantum Mechanical Resonances in the Li + HF → H + LiF Reaction†
article
Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
artículo científico publicado en 2019
New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions
article
New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules
New Perspectives in Theoretical Chemistry
New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures
article
New approaches to study excited states in density functional theory: general discussion
artículo científico publicado en 2020
New approaches to the quantum-mechanical treatment of charge polarization in intermediate-energy electron scattering
article published in 1980
New density-functional approximations and beyond: general discussion
scientific article published on 24 November 2020
New method for estimating widths of scattering resonances from real stabilization graphs
article
New methods for calculating scattering cross sections for rearrangement collisions
New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides
artículo científico publicado en 2013
New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system
article
New techniques for the study of non-equilibrium effects in non-first-order systems
New variational principles for photodissociation:L2amplitude density and scattered wave methods
article
New version of program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices
Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters
article
Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching.
artículo científico publicado en 2005
Non-Born-Oppenheimer molecular dynamics of Na⋯FH photodissociation
article
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
artículo científico publicado en 2004
Non-Born−Oppenheimer Molecular Dynamics
article
Non-Hermitian Multiconfiguration Molecular Mechanics.
artículo científico publicado en 2009
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping
artículo científico publicado en 2022
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2022
Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride
artículo científico publicado en 2006
Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4.
artículo científico publicado en 2013
Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II
Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution
artículo científico publicado en 1999
Nonequilibrium effects in chemical kinetics. Straight-line paths for homonuclear diatomic dissociation-recombination process
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole
artículo científico publicado en 2015
Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.
artículo científico publicado en 2017
Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.
artículo científico publicado en 2005
Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals
artículo científico publicado en 2015
Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions
Numerical evaluation of matrix elements over eigenfunctions of one-dimensional vibrational problems
article
Obtaining the right orbitals is the first step to calculating accurate binding energies for Cu+ ion
article by Benjamin J Lynch & Donald Truhlar published July 2002 in Chemical Physics Letters
On the Interfragment Exchange in the X-Pol Method
artículo científico publicado en 2010
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
artículo científico publicado en 2010
On the Upper Limits of Oxidation States in Chemistry
artículo científico publicado en 2018
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X3 Jahn–Teller systems
On the multidimensional surface intersection problem and classical trajectory surface hopping
article by C. Alden Mead & Donald Truhlar published 15 January 1986 in Journal of Chemical Physics
On the nonexistence of strictly diabatic molecular electronic bases
On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking
artículo científico publicado en 2017
On-Top Ratio for Atoms and Molecules
artículo científico publicado en 2019
OpenMolcas: From Source Code to Insight
artículo científico publicado en 2019
Optical model for electron scattering by ar at 30-3000 eV: Test of the adiabatic model for charge polarization and a quasi-free scattering model for inelastic effects
article
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
artículo científico publicado en 2012
Optimization of vibrational coordinates, with an application to the water molecule
article
Optimized calculations of reaction paths and reaction‐path functions for chemical reactions
article by Vasilios S. Melissas et al published 15 April 1992 in Journal of Chemical Physics
Optimizing the performance of the multiconfiguration molecular mechanics method.
artículo científico publicado en 2006
Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments
scientific article published on 05 July 2019
Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework
article
Oscillators with quartic anharmonicity: Approximate energy levels
Oxidation State 10 Exists
Oxidation State 10 Exists
artículo científico publicado en 2016
Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites
artículo científico publicado en 2014
Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential
article
PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model
article
POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
article
POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
article
POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
article
POTLIB 2001: A potential energy surface library for chemical systems
article by Ronald J Duchovic et al published April 2002 in Computer Physics Communications
Pairwise solute descreening of solute charges from a dielectric medium
Parabolic tunneling calculations
Parallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibria
Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions
article
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP
article
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.
artículo científico publicado en 2018
Parametrization of a Universal Solvation Model for Molecules Containing Silicon
article
Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium
article
Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K
article
Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential
article
Partial Ionic Character beyond the Pauling Paradigm: Metal Nanoparticles
Partial widths of feshbach funnel resonances in the Na(3p) � H2 exciplex
article by Steven L. Mielke et al published 13 March 1993 in International Journal of Quantum Chemistry
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths
PdnCO (n= 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling
article
Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru
article by Anant D. Kulkarni & Donald Truhlar published 12 July 2011 in Journal of Chemical Theory and Computation
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals
artículo científico publicado en 2011
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
Performance of SM8 on a test to predict small-molecule solvation free energies
scientific article published on 26 June 2008
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
article
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
article
Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
artículo científico publicado en 2012
Permutationally Restrained Diabatization by Machine Intelligence
scientific article published on 06 January 2021
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane
artículo científico publicado en 2009
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation
article
Perspective: Kohn-Sham density functional theory descending a staircase
artículo científico publicado en 2016
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
artículo científico
Phase Behavior of Elemental Aluminum Using Monte Carlo Simulations
scholarly article by Divesh Bhatt et al published December 2006 in Journal of Physical Chemistry
Phase space prediction of product branching ratios: canonical competitive nonstatistical model
artículo científico publicado en 2009
Phenomenological manifestations of large-curvature tunneling in hydride-transfer reactions
Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBr
Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling
artículo científico publicado en 2014
Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study
Physical Molecular Mechanics Method for Damped Dispersion.
artículo científico publicado en 2017
Polarization Effects in Aqueous and Nonaqueous Solutions
Polarization and absorption effects in electron-helium scattering at 30-400 eV
article
Polarization of the nucleic acid bases in aqueous solution
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
artículo científico publicado en 2013
Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations
artículo científico publicado en 2011
Polarized Molecular Orbital Model Chemistry. II. The PMO Method
artículo científico publicado en 2011
Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H
article by Alan D. Isaacson et al published February 1982 in Journal of Chemical Physics
Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4.
artículo científico
Potential energy surface of triplet N2O2.
artículo científico publicado en 2016
Potential energy surface of triplet O4
Potential energy surfaces for O + O2 collisions
artículo científico publicado en 2017
Potential energy surfaces for polyatomic reaction dynamics
article
Potential energy surfaces of NaFH
article
Potential energy surfaces of quintet and singlet O4.
artículo científico publicado en 2017
Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis
artículo científico publicado en 2005
Practical computation of electronic excitation in solution: vertical excitation model
article
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering
scholarly article by Melissa S. Reeves et al published 15 August 1993 in Journal of Chemical Physics
Predicting Adsorption Coefficients at Air−Water Interfaces Using Universal Solvation and Surface Area Models
article published in 2004
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds
artículo científico publicado en 2020
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.
artículo científico publicado en 2016
Predicting aqueous free energies of solvation as functions of temperature.
artículo científico publicado en 2006
Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.
artículo científico publicado en 2017
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation
artículo científico publicado en 2016
Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH
artículo científico publicado en 2014
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
artículo científico publicado en 2010
Prediction of Soil Sorption Coefficients Using a Universal Solvation Model
article
Probability densities for quantum-mechanical collision resonances in reactive scattering
Product state distributions for inelastic and reactive H+D2 collisions as functions of collision energy
Program ACRL to calculate differential and integral cross sections adapted to run on IBM computers
article published in 1974
Program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices
Program for evaluation of non-exchange type integrals required in electron-atom scattering theory using slater-type orbitals as basis functions
Projection operator method for geometry optimization with constraints
Propagation method for the solution of the arrangement‐channel coupling equations for reactive scattering in three dimensions
Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation
Pseudochannel approach to scattering problems: The calculation of coupling elements from ground-state expectation values
scientific article published on 01 February 1986
Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-" [J. Chem. Phys. 148, 124305 (2018)]
artículo científico publicado en 2018
Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
QM/MM: what have we learned, where are we, and where do we go from here?
article by Hai Lin & Donald Truhlar published 8 July 2006 in Theoretical Chemistry Accounts
Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum
Quantum Chemical Analysis ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution
artículo científico publicado en 1998
Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution
article
Quantum Dynamics of Hydride Transfer in Enzyme Catalysis
article
Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving
artículo científico publicado en 2019
Quantum Mechanical Continuum Solvation Models for Ionic Liquids
article
Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction
scientific article published in 1999
Quantum Mechanical Dynamics of Hydride Transfer in Polycyclic Hydroxy Ketones in the Condensed Phase
scientific article published in 2001
Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates
Quantum Mechanical Threshold Resonances for Unsymmetric Potential Energy Barriers
Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions
scholarly article by Donald Truhlar published 1970 in Journal of Chemical Physics
Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential
artículo científico publicado en 2013
Quantum chemical conformational analysis of glucose in aqueous solution
article
Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase
artículo científico publicado en 2002
Quantum free‐energy calculations: A three‐dimensional test case
article
Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions
article
Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions
article
Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations
Quantum mechanical differential and integral cross sections for state‐to‐state vibrational excitation of I2 by He
article
Quantum mechanical force field for water with explicit electronic polarization
artículo científico publicado en 2013
Quantum mechanical interference effects on vibrational excitation in the reaction D+H2→HD+H: Delay times and dependence of the vibrational enhancement on angular momentum
article
Quantum mechanical methods for enzyme kinetics
artículo científico publicado en 2001
Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperature
artículo científico publicado en 2005
Quantum mechanical study of elastic scattering and rotational excitation of CO by electrons
Quantum mechanical tunneling in methylamine dehydrogenase
Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis
article
Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction
Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals
article
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
article
Quantum-Mechanical and Experimental Study of the Excitation of the 2¹P State of He by Electron Impact at 29-40 eV
Quantum-dynamical characterization of reactive transition states
Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H
article
Quasiclassical predictions of final vibrational state distributions in reactive and nonreactive collisions
article
Quasiclassical trajectory calculation of the state‐specified differential cross sections and opacity functions for F+H2 → HF(v′)+H
Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold
article
Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→H+HI, including dependence on initial vibrati
article published in 1978
Quasiclassical trajectory studies of vibrational enhancement of collision-induced dissociation in collinear collisions
article
Quasifree-scattering model for the imaginary part of the optical potential for electron scattering
article
Quenching of the resonance state of potassium by muonium
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
artículo científico publicado en 2014
Rapid convergence of basis set expansions for quantum mechanical reactive amplitude densities: channel-dependent expansion lengths
article published in 1990
Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculations
Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry
artículo científico publicado en 2019
Rational fraction analytic continuation method for complex resonance energies in multidimensional systems
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation
Reaction of SO2 with OH in the atmosphere
artículo científico publicado en 2017
Reaction path power series analysis of NH3 inversion
article
Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model
article
Reaction rates for O + HD ? OH + D and O + HD ? OD + H
Reaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas‐phase rate coefficient
article
Reaction-Path Dynamics in Redundant Internal Coordinates
article
Reaction-path Hamiltonian model of partial widths for vibrationally elastic and inelastic decay of adiabatically trapped reactive resonances
article
Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2
article
Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase
artículo científico publicado en 2003
Reactions of hydrogen atom with hydrogen peroxide
artículo científico publicado en 2007
Reaction‐path analysis of the effect of monomer excitation on the tunneling splitting of the hydrogen fluoride dimer
article
Reaction‐path analysis of the tunneling splitting in fluxional molecules: Application to the degenerate rearrangement of hydrogen fluoride dimer
article
Reaction‐path interpolation models for variational transition state theory
article
Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates
article
Rearrangement Collisions: Effect of Core Terms, Nonorthogonality, and Conservation of Particle Flux on Approximate Theories
Recent progress in atomic and molecular collisions and the interface with electronic structure theory
Recommendation of Orbitals for <i>G</i><sub>0</sub><i>W</i><sub>0</sub> Calculations on Molecules and Crystals
artículo científico publicado en 2022
Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
artículo científico publicado en 2005
Reduced Mass in the One-Dimensional Treatment of Tunneling
Reduced and quenched polarizabilities of interior atoms in molecules
article
Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry.
artículo científico publicado en 2001
Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution
scholarly article by Elric Engelage et al published 9 October 2018 in Chemistry—A European Journal
Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions
artículo científico publicado en 2016
Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity
artículo científico publicado en 2018
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
article by Donald Truhlar & C. Alden Mead published 3 September 2003 in Physical Review A
Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose
article
Reply to Comment on Molecular Mechanics for Chemical Reactions
Reply to Comment on “A Universal Approach to Solvation Modeling”
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
artículo científico publicado en 2007
Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models
artículo científico publicado en 2012
Resonance state approach to quantum mechanical variational transition state theory
Revised M06 density functional for main-group and transition-metal chemistry
article published in the Proceedings of the National Academy of Sciences of the United States of America
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
artículo científico publicado en 2017
Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
artículo científico publicado en 2019
Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3
article published in 2003
Role of a Modulator in the Synthesis of Phase-Pure NU-1000.
artículo científico publicado en 2017
Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2reactions
Rotational energy transfer in collisions of internally excited molecules. Effect of initial conditions and potential energy surface
Rotationally and orbitally adiabatic basis sets for electron-molecule scattering
SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance
article
SCF treatment of charge polarization effects in intermediate‐energy electron scattering calculations with applications to N2
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
article
Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess
scientific article published on 22 June 2020
Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights
scientific article published in 1986
Screened Electrostatic Interactions in Molecular Mechanics
artículo científico publicado en 2014
Screened Electrostatically Embedded Many-Body Method
article by Jeremy O. B. Tempkin et al published 11 August 2011 in Journal of Physical Chemistry Letters
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
artículo científico publicado en 2012
Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems.
artículo científico publicado en 2006
Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework
artículo científico publicado en 2019
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
artículo científico publicado en 2007
Self-Interaction Error in Density Functional Theory: An Appraisal
artículo científico publicado en 2018
Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD
Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia
Semiclassical self-consistent-field method for reactive resonances
Semiclassical treatment of rainbow maxima in differential cross sections for inelastic scattering
article by Donald Truhlar published 1973 in Journal of Chemical Physics
Semiclassical tunneling calculations
Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2
article
Semiclassical vibrationally adiabatic model for resonances in reactive collisions
article
Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine
scientific article published on 01 June 2020
Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction
artículo científico publicado en 2004
Separated-pair approximation and separated-pair pair-density functional theory† †Electronic supplementary information (ESI) available: Optimized structures of all molecules. Details of the active spaces used in CASSCF and SP computations. See DOI: 1
artículo científico publicado en 2015
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations
artículo científico publicado en 2016
Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces
artículo científico publicado en 2022
Simple Approximation of Core-Correlation Effects on Binding Energies
article by Patton L. Fast & Donald Truhlar published May 1999 in Journal of Physical Chemistry A
Simple perturbation theory estimates of equilibrium constants from force fields
article
Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization
scholarly article by Jingyun Ye et al published October 2017 in Journal of Catalysis
Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).
artículo científico publicado en 2013
Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.
artículo científico publicado en 2007
Single-root, real-basis-function method with correct branch-point structure for complex resonances energies
article
Singlet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) molecules
article
Singlet−Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes
scientific article published in 1997
Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n(+) Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy
artículo científico publicado en 2016
Size-selective supramolecular chemistry in a hydrocarbon nanoring
artículo científico publicado en 2007
Small Representative Benchmarks for Thermochemical Calculations
Small Representative Benchmarks for Thermochemical Calculations
article published in 2003
Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase
artículo científico publicado en 2005
Small‐curvature adiabatic approximation for reaction‐path reduced‐dimensionality effective Hamiltonian
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
artículo científico publicado en 2021
Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent
artículo científico publicado en 2009
Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl
scientific article published in 1991
Solvent-dependent transition states for decarboxylations.
artículo científico publicado en 2001
Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies
artículo científico publicado en 2010
Spectroscopic analysis of transition state energy levels: Bending–rotational spectrum and lifetime analysis of H3 quasibound states
article
Spin–Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce<sup>+</sup>, and the Bond Dissociation Energy of CeH<sup>+</sup> Proves to Be Challenging for Theory
artículo científico publicado en 2021
Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient
article published in 2011
Stabilization calculations of resonance energies for chemical reactions
Stabilization methods for quantum mechanical resonance states of four-body systems
article published in 2000
State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
artículo científico publicado en 2019
State-Selected Reaction of Muonium with Vibrationally Excited H2
article
State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine
artículo científico publicado en 2019
State-interaction pair-density functional theory
artículo científico publicado en 2018
State-to-state cross sections for electron impact on N2. Close coupling and polarized Born calculations for rotational and vibrational excitation and pure elastic scattering at nonresonant energies
article
State‐selected chemical reaction dynamics at the S matrix level: Final‐state specificities of near‐threshold processes at low and high energies
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State‐to‐state cross sections for elastic and inelastic electron scattering by N2 at 20–35 eV, including resonant enhancement of vibrational excitation
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State‐to‐state differential and integral cross sections for vibrational‐rotational excitation and elastic scattering of electrons by N2 at 5–50 eV: Calculations using extended‐basis‐set Hartree–Fock wave functions
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Stationarity principle for quantum-mechanical resonance states
artículo científico publicado en 1990
Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum
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Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
artículo científico publicado en 2012
Statistical thermodynamics of bond torsional modes
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Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations
article by Benjamin A. Ellingson et al published 28 August 2006 in Journal of Chemical Physics
Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.
artículo científico publicado en 2011
Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H
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Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti
artículo científico publicado en 2008
Steric effects and solvent effects on SN2 reactions
artículo científico publicado en 2009
Storage management strategies in large-scale quantum dynamics calculations
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Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions
Strong correlation in density functional theory: general discussion
artículo científico publicado en 2020
Structural Distortion of CH3I in an Ion-Dipole Precursor Complex
articulo cientifico
Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.
artículo científico publicado en 2016
Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent
artículo científico publicado en 2002
Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln(2 ≤n≤ 65) Particles
scientific article published in 2007
Study of mixture effects in the nonequilibrium kinetics of homonuclear diatomic dissociation and recombination
Supercomputer Chemistry At the University of Minnesota
Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications
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Surface diffusion of H on Ni(100): Interpretation of the transition temperature
artículo científico publicado en 1995
Surface diffusion of H, D, and T on a metal surface: The role of metal motions in the kinetic isotope effects
Surface diffusion of hydrogen on copper: the effect of phonon-adsorbate coupling on the diffusion rate
scholarly article by Thanh N. Truong & Donald Truhlar published November 1987 in The journal of physical chemistry
Symmetry numbers and chemical reaction rates
article by Antonio Fernández-Ramos et al published 11 July 2007 in Theoretical Chemistry Accounts
Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach
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Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase
artículo científico publicado en 2009
Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase
artículo científico publicado en 2007
Systematic Analysis of Bond Energies Calculated by the Integrated Molecular Orbital−Molecular Orbital Method
Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.
artículo científico publicado en 2017
Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change
artículo científico publicado en 2005
Temperature dependence of the activation energy: D+H2
Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br
article
Test of Massey's method for calculating the static potential for electron scattering by N2
Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction
article
Test of bond-order methods for predicting the position of the minimum-energy path for hydrogen atom transfer reactions
artículo científico publicado en 1972
Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’
article by Gillian C. Lynch et al published 15 March 1989 in Journal of Chemical Physics
Test of the infinite-order sudden approximation for electron scattering at intermediate energy
Test of the linear sum rule for vibrational energy transfer by trajectory calculations
article
Test of variational transition state theory against accurate quantal results for a reaction with very large reaction‐path curvature and a low barrier
Test of variational transition state theory and multidimensional semiclassical transmission coefficients methods against accurate quantal rate constants for H + H2/HD, D + H2, and O + H2/D2/HD, including intra- and intermolecular kinetic isotope effe
article
Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state
article by Bruce C. Garrett et al published September 1985 in Journal of Chemical Physics
Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms
article published in 2014
Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
artículo científico publicado en 2013
Tests of INDO/1s and INDOXI/1s methods for the calculation of the static potential for electron scattering by CO
Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2
article
Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction
scholarly article published 15 December 2002
Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/
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Tests of semiclassical treatments of vibrational-translational energy transfer collinear collisions of helium with hydrogen molecules
article
Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.
artículo científico publicado en 2010
Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states
article
Tests of the quasiclassical trajectory cross‐correlation moment method against accurate quantum dynamics for V–V energy transfer in HF–HF collisions
Tests of the semiclassical polarization approximation for electron scattering by helium and neon
scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 January 1983 in Physical Review A
The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods
artículo científico publicado en 2005
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
artículo científico publicado en 2009
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications.
artículo científico publicado en 2016
The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
article by Patton L. Fast et al published 22 June 1999 in Journal of Chemical Physics
The H + D2 reaction: Quasiclassical simulation of nascent HD ro-vibrational state distributions under experimentally probed high-energy conditions
article
The Hartree-Fock dissociation of F2
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
artículo científico publicado en 2023
The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge-Transfer Reactions
article published in 2001
The Structure of Silica Surfaces Exposed to Atomic Oxygen
The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion
article
The accuracy of the Pitzer–Gwinn method for partition functions of anharmonic vibrational modes
article
The calculation of highly excited bound‐state energy levels for a triatomic molecule by using three‐arrangement basis sets and contracted basis functions
article
The calculation of kinetic isotope effects based on a single reaction path
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study
artículo científico publicado en 2010
The definition of reaction coordinates for reaction‐path dynamics
article
The direct calculation of diabatic states based on configurational uniformity
The effect of Wigner singularities on low‐temperature vibrational relaxation rates
article
The effect of a conical intersection on cross sections for collision‐induced dissociation
The effect of transition-state bond angle on vibrational energy release in chemical reactions
article
The effect of vibrational-rotational disequilibrium on the rate constant for an atom-transfer reaction
article
The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects: Hydrogen diffusion on Ni
article
The existence of straight‐line paths, invariant vectors, and invariant tensors characterizing nonequilibrium state distributions during chemical reactions
artículo científico
The final state and velocity distribution of the reaction D+H2→HD+H as a function of scattering angle
The importance of ensemble averaging in enzyme kinetics
artículo científico publicado en 2015
The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects
article
The incorporation of quantum effects in enzyme kinetics modeling
artículo científico publicado en 2002
The muonic He atom and a preliminary study of the reaction
The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H
article
The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy
article
The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer
The quenching of Na(3 2P) by H2: Interactions and dynamics
article
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry
artículo científico publicado en 2011
The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations
article by Ahren W. Jasper et al published 22 July 2001 in Journal of Chemical Physics
The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions
The valence and Rydberg states of dienes
artículo científico publicado en 2020
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
scientific article published on June 2008
Thermal and state-selected rate constant calculations for O(3p) + H2 ? OH + H and isotopic analogs
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
article
Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen
Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies
article
Thermochemical kinetic analysis of tunneling and the incorporation of tunneling contributions in thermochemical kinetics
artículo científico publicado en 1989
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal
artículo científico publicado en 2012
Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm
scholarly article by Kaining Duanmu et al published 7 November 2016 in Journal of Physical Chemistry C
Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding
artículo científico publicado en 2008
Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering
Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface
Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ)
article by Normand C. Blais & Donald Truhlar published August 1983 in Journal of Chemical Physics
Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles.
artículo científico publicado en 2007
Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange
artículo científico publicado en 2020
Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl
article
Transition state theory for enzyme kinetics
artículo científico publicado en 2015
Transition states of spin-forbidden reactions
artículo científico publicado en 2018
Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization
article
Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model
artículo científico publicado en 2013
Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions
article published in 2010
Tunneling in the Presence of a Bath: A Generalized Transition State Theory Approach
Two new potential energy surfaces for the F+H2reaction
Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations
artículo científico publicado en 2015
Unexpected "Spontaneous" Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles
scientific article published on 03 December 2020
Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability
artículo científico publicado en 2013
Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere
article published in the Proceedings of the National Academy of Sciences of the United States of America
Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.
artículo científico publicado en 2009
Universal reaction field model based on ab initio Hartree–Fock theory
article
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
artículo científico publicado en 2009
Use of Block Hessians for the Optimization of Molecular Geometries
Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl
article
Use of consistent phase conventions in calculating angular distributions of scattering cross sections and application to electron-hydrogen-atom inelastic scattering
Use of contracted basis functions in algebraic variational scattering calculations
scholarly article by Joseph Abdallah & Donald Truhlar published July 1974 in Journal of Chemical Physics
Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH2
article by Gillian C. Lynch et al published June 1991 in Journal of Chemical Physics
Use of semiclassical collision theory to compare analytic fits to the interaction potential for vibrational excitation of H2 by He
artículo científico publicado en 1975
Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation
artículo científico publicado en 2011
Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering
article
Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
artículo científico publicado en 2011
VBSM: A Solvation Model Based on Valence Bond Theory†
article
Valence bond theory for chemical dynamics
article
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
artículo científico publicado en 2013
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2018
Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles
artículo científico publicado en 2009
Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces
artículo científico publicado en 2016
Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters
Validation of electronic structure methods for isomerization reactions of large organic molecules
article
Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer
article
Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval
article
Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters
Variational Transition State Theory
Variational Transition State Theory and Tunneling Calculations with Reorientation of the Generalized Transition States for Methyl Cation Transfer
Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions
Variational basis-set calculations of accurate quantum mechanical reaction probabilities
article
Variational reaction path algorithm
article published in 1998
Variational reactive scattering calculations: computational optimization strategies
Variational transition state theory
Variational transition state theory and tunneling calculations of potential energy surface effects on the reaction of O(3P) with H2
Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl
article by Bruce C. Garrett et al published April 1983 in Journal of Chemical Physics
Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system
article
Variational transition state theory calculations for an atom–radical reaction with no saddle point: O+OH
Variational transition state theory calculations of thermal rate coefficients for the O(3P)+HCl reaction
Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent
Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces
article by Susan C. Tucker et al published May 1985 in Journal of Chemical Physics
Variational transition state theory without the minimum-energy path
Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs
article
Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions
article
Variational transition state theory: theoretical framework and recent developments
artículo científico publicado en 2017
Variational transition-state theory
Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions
article
Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines
artículo científico publicado en 2012
Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane
article
Vibrational Excitation in CO by Electron Impact in the Energy Range 10-90 eV
artículo científico publicado en 1974
Vibrational Excitation in CO by Electron Impact in the Energy Range 10-90 eV
Vibrational energy transfer and an improved information-theoretic moment method. Comparison of the accuracy of several methods for determining state-to-state transition probabilities from quasiclassical trajectories
article
Vibrational matrix elements of the quadrupole moment functions of H2, N2 and CO
article
Vibrationally adiabatic models for reactive tunneling
article
WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations
article
Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects
artículo científico publicado en 2013
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
article
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
artículo científico publicado en 2019
What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?
What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?
artículo científico publicado en 2012
What causes aqueous acceleration of the Claisen rearrangement?
article published in 1992
What is the best semiclassical method for photochemical dynamics of systems with conical intersections?
article
What is the effect of variational optimization of the transition state on .alpha.-deuterium secondary kinetic isotope effects? A prototype: CD3H + H .dblarw. CD3 + H2
scientific article published in 1990
Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate
artículo científico publicado en 2012
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
artículo científico publicado en 2009
Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity
artículo científico publicado en 2015
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
artículo científico publicado en 2022
Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2reaction
article
Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory
article
Über Oxidationszahl-Obergrenzen in der Chemie
ℒ2Calculations of accurate quantal-dynamical reactive scattering transition probabilities and their use to test semiclassical applications
article