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Lista de obras de Martin Head-Gordon

A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (C

artículo científico publicado en 2016

A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation.

artículo científico publicado en 2006

A General Sparse Tensor Framework for Electronic Structure Theory.

artículo científico publicado en 2017

A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations.

artículo científico publicado en 2014

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

artículo científico publicado en 2005

A benchmark dataset for Hydrogen Combustion

artículo científico publicado en 2022

A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacity

scientific article published on 29 March 2016

A correlated electron view of singlet fission

artículo científico publicado en 2013

A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: oxidation state dependent plasticity and the formation of a singlet diradicaloid

artículo científico publicado en 2008

A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2.

artículo científico publicado en 2005

A deterministic alternative to the full configuration interaction quantum Monte Carlo method. ⬇️

artículo científico publicado en 2016

A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

article by Martin Head-Gordon et al published March 1994 in Chemical Physics Letters

A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer

artículo científico publicado en 2006

A fifth-order perturbation comparison of electron correlation theories

article

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches

artículo científico publicado en 2014

A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking ⬇️

artículo científico publicado el 21 de septiembre de 2012

A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory

artículo científico publicado en 2011

A local correlation model that yields intrinsically smooth potential-energy surfaces

artículo científico publicado en 2005

A localized basis that allows fast and accurate second-order Moller-Plesset calculations

artículo científico publicado en 2005

A near linear-scaling smooth local coupled cluster algorithm for electronic structure

artículo científico publicado en 2006

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

artículo científico publicado en 2020

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

scholarly article by Fenglai Liu published in October 2010

A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock

artículo científico publicado en 2015

A strategy for obtaining a more accurate transition state estimate using the growing string method

article

A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals

artículo científico publicado en 2008

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

artículo científico publicado en 2016

A theoretical study of alanine dipeptide and analogs

A tractable and accurate electronic structure method for static correlations: the perfect hextuples model

artículo científico publicado en 2010

A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models ⬇️

artículo científico publicado el 28 de septiembre de 2010

Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid

scholarly article by Ana M. Grana et al published March 1995 in The journal of physical chemistry

Ab Initio Calculations on the Electronically Excited States of Small Helium Clusters ⬇️

artículo científico publicado el 12 de agosto de 2010

Ab Initio Molecular Dynamics with Dual Basis Set Methods ⬇️

artículo científico publicado el 4 de noviembre de 2010

Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation.

artículo científico publicado en 2017

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

scientific article published on 27 February 2017

Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity

artículo científico publicado en 2006

Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI.

artículo científico publicado en 2012

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation

artículo científico publicado en 2005

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters

artículo científico publicado en 2005

Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol

Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry

scholarly article by Timothy J. Lee et al published March 1999 in Spectrochimica Acta Part A

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

artículo científico publicado en 2020

Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion.

artículo científico publicado en 2014

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

Advanced Potential Energy Surfaces for Molecular Simulation

artículo científico publicado en 2016

Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package

scholarly article by Martin Head-Gordon & et al. et al. published 26 September 2006 in ChemInform

Advances in methods and algorithms in a modern quantum chemistry program package.

artículo científico publicado en 2006

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

artículo científico publicado en 2016

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

artículo científico publicado en 2005

An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals

artículo científico publicado en 2004

An efficient self-consistent field method for large systems of weakly interacting components.

artículo científico publicado en 2006

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level ⬇️

artículo científico publicado el 14 de enero de 2012

An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals

artículo científico publicado en 2015

An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations.

artículo científico publicado en 2004

An improved J matrix engine for density functional theory calculations

artículo científico publicado en 2000

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

artículo científico publicado en 2007

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

artículo científico publicado en 2008

Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

artículo científico publicado en 2016

Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs

artículo científico publicado en 2011

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4.

artículo científico publicado en 2004

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

artículo científico publicado en 2017

Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers

artículo científico publicado en 2019

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

artículo científico publicado en 2016

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex

artículo científico publicado en 2014

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.

artículo científico publicado en 2017

Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene

artículo científico publicado en 2012

Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions

artículo científico publicado en 2015

Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis ⬇️

artículo científico publicado el 13 de agosto de 2013

Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set.

artículo científico publicado en 2012

Automated Transition State Searches without Evaluating the Hessian

artículo científico publicado en 2012

Auxiliary basis expansions for large-scale electronic structure calculations

artículo científico publicado en 2005

Back Cover: Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media (ChemElectroChem 1/2016)

article by Shannon Klaus et al published January 2016 in ChemElectroChem

Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests ⬇️

artículo científico publicado el 28 de septiembre de 2011

Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

scientific article published on 05 June 2020

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

artículo científico publicado en 2015

Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

scientific article published on 01 October 2019

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism

scientific article published on 27 August 2018

Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water.

artículo científico publicado en 2015

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

artículo científico publicado en 2020

Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-.

artículo científico publicado en 2005

Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach

artículo científico publicado en 2015

Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments

artículo científico publicado en 2020

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Changes in polarization dictate necessary approximations for modeling electronic deexcitation intensity: Application to x-ray emission

artículo científico publicado en 2022

Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3

Characterization of electronically excited states in anionic acetonitrile clusters ⬇️

artículo científico publicado el 4 de abril de 2011

Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin.

artículo científico publicado en 2002

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

artículo científico publicado en 2013

Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization.

artículo científico publicado en 2005

Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

artículo científico publicado en 2017

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-.

artículo científico publicado en 2006

Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.

artículo científico publicado en 2011

Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments

artículo científico publicado en 2003

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission

artículo científico publicado en 2007

Chemistry on the computer

article published in 2008

Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases

artículo científico publicado en 2019

Clarifying the quantum mechanical origin of the covalent chemical bond

artículo científico publicado en 2020

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

artículo científico publicado en 2017

Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-All

artículo científico publicado en 2015

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

scientific article published on 01 May 2018

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

artículo científico publicado en 2016

Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.

artículo científico publicado en 2014

Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation.

artículo científico publicado en 2015

Compressed intramolecular dispersion interactions

scientific article published on 01 January 2020

Compressed representation of dispersion interactions and long-range electronic correlations.

artículo científico publicado en 2017

Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction

Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction

artículo científico publicado en 2015

Computational Interstellar Chemistry

Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI

Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required

artículo científico publicado en 2015

Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer

scientific article published on 27 May 2020

Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst ⬇️

artículo científico publicado el 8 de marzo de 2012

Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required

artículo científico publicado en 2014

Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions

artículo científico publicado en 2006

Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions

Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment

artículo científico publicado en 2007

Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models ⬇️

artículo científico publicado en 2016

Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes.

artículo científico publicado en 2014

Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer

artículo científico publicado en 2017

Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

artículo científico publicado en 2017

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂.

artículo científico publicado en 2015

Current status of the AMOEBA polarizable force field

artículo científico publicado en 2010

Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations

artículo científico publicado en 2003

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories

artículo científico publicado en 2004

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.

artículo científico publicado en 2016

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

artículo científico publicado en 2018

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

artículo científico publicado en 2020

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

artículo científico publicado en 2008

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

artículo científico publicado en 2019

Direct observation of photoinduced bent nitrosyl excited-state complexes

artículo científico publicado en 2008

Dispersion-corrected Møller-Plesset second-order perturbation theory

artículo científico publicado en 2009

Dissociative Photoionization of Glycerol and its Dimer Occurs Predominantly via a Ternary Hydrogen-Bridged Ion–Molecule Complex ⬇️

artículo científico publicado el 11 de septiembre de 2013

Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes

artículo científico publicado en 2019

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

artículo científico publicado en 2009

Dual-basis analytic gradients. 1. Self-consistent field theory

artículo científico publicado en 2006

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations

artículo científico publicado en 2006

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.

artículo científico publicado en 2017

Effects of Brønsted-acid site proximity on the oligomerization of propene in H-MFI

Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexes.

artículo científico publicado en 2009

Effects of ligands and spin-polarization on the preferred conformation of distannynes

scientific article published on 16 July 2008

Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller-Plesset Perturbation Theory and Application to Anion-π Interactions

artículo científico publicado en 2016

Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives

scientific article published on 28 August 2018

Efficient evaluation of the Coulomb force in density-functional theory calculations

artículo científico publicado en 2001

Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme

Efficient exploration of reaction paths via a freezing string method

artículo científico publicado en 2011

Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals

artículo científico publicado en 2014

Electron donation in the water-water hydrogen bond

artículo científico publicado en 2009

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations

Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

artículo científico publicado en 2020

Electronic structures and reaction dynamics of open-shell species

artículo científico publicado en 2009

Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions.

artículo científico publicado en 2014

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

artículo científico publicado en 1998

Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

artículo científico publicado en 2018

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-· and Pyridine and Imidazole

scientific article published on 29 October 2019

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals.

artículo científico publicado en 2018

Energy decomposition analysis in an adiabatic picture.

artículo científico publicado en 2017

Energy decomposition analysis of single bonds within Kohn-Sham density functional theory

artículo científico publicado en 2017

Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)].

artículo científico publicado en 2015

Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)]

article

Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]

scholarly article published in Journal of Chemical Physics

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis ⬇️

artículo científico publicado el 10 de octubre de 2012

Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene

artículo científico publicado en 2001

Excitation energy transfer in condensed media

artículo científico publicado en 2001

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

scientific article published on 17 February 2020

Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

artículo científico publicado en 2000

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

artículo científico publicado en 2019

Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media

article

Experimental and Theoretical Study of n-Butanal Self-Condensation over Ti Species Supported on Silica

Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen

Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu

scientific article published on 01 March 2019

Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals

artículo científico publicado en 2021

Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO42– (H2O)n=3–7: An Electronic Structure Approach ⬇️

artículo científico publicado el 2 de septiembre de 2011

Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method

artículo científico publicado en 2012

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections.

artículo científico publicado en 2014

Extracting dominant pair correlations from many-body wave functions.

artículo científico publicado en 2004

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

artículo científico publicado en 2020

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes

artículo científico publicado en 2004

Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering

artículo científico publicado en 2011

Fast evaluation of a linear number of local exchange matrices

Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity

artículo científico publicado en 2007

Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates.

artículo científico publicado en 2005

Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

artículo científico publicado en 2015

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy

artículo científico publicado en 2023

Finding Our Way in the Dark Proteome

artículo científico publicado en 2016

First-principles, quantum-mechanical simulations of electron solvation by a water cluster.

artículo científico publicado en 2006

Formation and Stability of C6H3+ Isomers

article

Front Cover: Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory (ChemPhysChem 4/2018)

Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.

artículo científico publicado en 2014

Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars

artículo científico publicado en 2019

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

artículo científico publicado en 2018

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

artículo científico publicado en 2020

Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron?

article published in 2011

Hartree-Fock exchange computed using the atomic resolution of the identity approximation.

artículo científico publicado en 2008

Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

artículo científico publicado en 2009

Hetero-bimetallic metal–organic polyhedra

artículo científico publicado en 2015

Heterogenized Pyridine-Substituted Cobalt(II) Phthalocyanine Yields Reduction of CO2 by Tuning the Electron Affinity of the Co Center

scientific article published on 23 January 2020

High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols

artículo científico publicado en 2016

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach

scientific article published on 17 January 2020

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

artículo científico publicado en 2016

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

artículo científico publicado en 2018

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

artículo científico publicado en 2018

How diradicaloid is a stable diradical?

artículo científico publicado en 2003

How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions

Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments

artículo científico publicado en 2014

Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength

artículo científico publicado en 2014

Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

artículo científico publicado en 2016

Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks

artículo científico publicado en 2013

Improved Fermi operator expansion methods for fast electronic structure calculations

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications

artículo científico publicado en 2011

Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

artículo científico publicado en 2014

Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster

article

Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules

scientific article published in Astronomy and Astrophysics

Insights into hydrocarbon chain and aromatic ring formation in the interstellar medium: computational study of the isomers of C_4_H_3_^+^ C_6_H_3_^+^ and C_6_H_5_^+^ and their formation pathways ⬇️

artículo científico publicado en 2016

Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI

Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study.

artículo científico publicado en 2008

Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines

artículo científico publicado en 2010

Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations

artículo científico publicado en 2004

Introduction to proceedings of Molecular Quantum Mechanics 2010: from methylene to DNA and beyond

artículo científico publicado en 2010

Investigation of a diagnostic for perturbation theory. Comparison to the T1 diagnostic of coupled-cluster theory

article published in 1995

Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?

artículo científico publicado en 2018

Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

artículo científico publicado en 2019

LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.

artículo científico publicado en 2009

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

Linear scaling density fitting.

artículo científico publicado en 2006

Localized orbital theory and ammonia triborane.

artículo científico publicado en 2007

Locating multiple self-consistent field solutions: an approach inspired by metadynamics

artículo científico publicado en 2008

Long-range corrected double-hybrid density functionals.

artículo científico publicado en 2009

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

artículo científico publicado en 2008

M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites.

artículo científico publicado en 2014

MP2 energy evaluation by direct methods

artículo científico publicado en 1988

Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach

artículo científico publicado en 2019

Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V.

artículo científico publicado en 2015

Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3

artículo científico publicado en 2019

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

artículo científico publicado en 2011

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes

artículo científico publicado en 2014

Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine

artículo científico publicado en 2017

Mechanistic Insights into Co and Fe Quaterpyridine-Based CO<sub>2</sub> Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct Pathways

artículo científico publicado en 2021

Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models

artículo científico publicado en 2017

Metal-Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

artículo científico publicado en 2020

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

artículo científico publicado en 2020

Modeling Molecules under Pressure with Gaussian Potentials

artículo científico publicado en 2020

Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods ⬇️

artículo científico publicado el 23 de septiembre de 2010

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

scientific article published on 02 April 2020

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

artículo científico publicado en 2020

Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

scientific article published on 30 July 2019

Mutually polarizable QM/MM model with in situ optimized localized basis functions

scientific article published on 01 February 2019

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

scientific article published on 27 April 2022

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods

artículo científico publicado en 2005

Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets

artículo científico publicado en 2009

Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals

scientific article published on 01 May 2019

Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis

scientific article published in 2022

Non-orthogonal configuration interaction for the calculation of multielectron excited states

artículo científico publicado en 2014

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

scientific article published on 01 July 2018

Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces

scientific article published on 23 May 2018

Note: The performance of new density functionals for a recent blind test of non-covalent interactions.

artículo científico publicado en 2016

Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C-N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine.

artículo científico publicado en 2017

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

artículo científico publicado en 2018

On the nature of electron correlation in C60 ⬇️

artículo científico publicado el 21 de noviembre de 2011

On the nature of unrestricted orbitals in variational active space wave functions.

artículo científico publicado en 2006

Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet

scientific article published on 01 December 2018

Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals

artículo científico publicado en 2008

Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

artículo científico publicado en 2017

Orbital optimized double-hybrid density functionals

artículo científico publicado en 2013

Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules

artículo científico publicado en 2007

Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods

artículo científico publicado en 2010

Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index

artículo científico publicado en 2021

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphe

artículo científico publicado en 2009

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

artículo científico publicado en 2017

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

artículo científico publicado en 2015

Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

artículo científico publicado en 2021

Post-modern valence bond theory for strongly correlated electron spins

artículo científico publicado en 2011

Predicting excitation energies of twisted intramolecular charge-transfer states with time-dependent density functional theory: Comparison with experimental measurements in the gas-phase and solvents ranging from hexanes to acetonitrile

scientific article published on 20 August 2020

Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis

scientific article published on 01 July 2019

Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation

artículo científico publicado en 2016

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

artículo científico publicado en 2016

Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

artículo científico publicado en 2020

Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations

artículo científico publicado en 2019

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

artículo científico publicado en 2016

Q-Chem 2.0: a high-performanceab initio electronic structure program package

artículo científico publicado en 2000

Quantifying the Role of Orbital Contraction in Chemical Bonding.

artículo científico publicado en 2017

Quantum Chemical Evidence for an Intramolecular Charge-Transfer State in the Carotenoid Peridinin of Peridinin−Chlorophyll−Protein

artículo científico publicado en 2003

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

article published in 2019

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

scientific article published on 10 October 2019

Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons

Quantum mechanical modeling of catalytic processes

artículo científico publicado en 2011

Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory

artículo científico publicado en 2007

Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction

artículo científico publicado en 2009

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

artículo científico publicado en 2008

Reaction field cavity optimization: A born-again Born model for ionic hydration

artículo científico publicado en 1999

Reaction mechanism of the selective reduction of CO2 to CO by a tetraaza [CoIIN4H]2+ complex in the presence of protons

artículo científico publicado en 2018

Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware

artículo científico publicado en 2022

Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers

artículo científico publicado en 2018

Regularized orbital-optimized second-order perturbation theory

artículo científico publicado en 2013

Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers

artículo científico publicado en 2013

Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

artículo científico publicado en 2018

Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory

artículo científico publicado en 2015

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

artículo científico publicado en 2012

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

artículo científico publicado en 2009

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons ⬇️

artículo científico publicado el 28 de octubre de 2012

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

artículo científico publicado en 2015

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

artículo científico publicado en 2022

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions

artículo científico publicado en 2005

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

artículo científico publicado en 2004

Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods

artículo científico publicado en 2007

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds

artículo científico publicado en 2005

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

artículo científico publicado en 2017

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations

artículo científico publicado en 2006

Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

artículo científico publicado en 2000

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites

artículo científico publicado en 2011

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

artículo científico publicado en 2016

Semiempirical double-hybrid density functional with improved description of long-range correlation

artículo científico publicado en 2008

Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactions

artículo científico publicado en 2014

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

artículo científico publicado en 2014

Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem

artículo científico publicado en 1998

Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially-Hydrolyzed Framework Sites in Zeolites and Zeotypes

artículo científico publicado en 2020

Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions.

artículo científico publicado en 2015

Simulated Photoelectron Spectra of the Cyanide-Water Anion via Quasiclassical Molecular Dynamics ⬇️

artículo científico publicado el 15 de marzo de 2011

Simulated quantum computation of molecular energies

artículo científico publicado en 2005

Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations

artículo científico publicado en 2017

Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

artículo científico publicado en 2014

Single-reference ab initio methods for the calculation of excited states of large molecules

artículo científico publicado en 2005

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

artículo científico publicado en 2016

Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

artículo científico publicado en 1998

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

artículo científico publicado en 2021

Solvent Mediated Excited State Proton Transfer in Indigo Carmine

scientific article published on 08 May 2020

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

artículo científico publicado en 2003

Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid

artículo científico publicado en 2009

Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules

artículo científico publicado en 2014

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules

artículo científico publicado en 2017

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

artículo científico publicado en 2013

Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters

artículo científico publicado en 2015

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

scientific article published on 01 June 2018

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

artículo científico publicado en 2008

Systematic optimization of long-range corrected hybrid density functionals

artículo científico publicado en 2008

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

scientific article published on 19 December 2019

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

artículo científico publicado en 2016

Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction

Tailoring the Cooperative Acid-Base Effects in Silica-Supported Amine Catalysts: Applications in the Continuous Gas-Phase Self-Condensation ofn-Butanal

Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO<sub>2</sub> Reduction Catalyzed by Iron Porphyrins

artículo científico publicado en 2022

The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers

artículo científico publicado en 2009

The Ground State Electronic Energy of Benzene

artículo científico publicado en 2020

The Performance of Density Functionals for Sulfate-Water Clusters

artículo científico publicado en 2013

The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

scientific article published on 01 December 2019

The Role of the S1State of Carotenoids in Photosynthetic Energy Transfer: The Light-Harvesting Complex II of Purple Bacteria

artículo científico publicado en 2001

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins

The exchange energy of a uniform electron gas experiencing a new, flexible range separation

artículo científico publicado en 2009

The formulation and performance of a perturbative correction to the perfect quadruples model

artículo científico publicado en 2011

The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

artículo científico publicado en 2008

The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted.

artículo científico publicado en 2009

The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states

The perfect quadruples model for electron correlation in a valence active space

artículo científico publicado en 2009

The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

artículo científico publicado en 2013

The role of hydroxyl group acidity on the activity of silica-supported secondary amines for the self-condensation of n-butanal

artículo científico publicado en 2014

The spin-flip extended single excitation configuration interaction method

artículo científico publicado en 2008

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

artículo científico publicado en 2003

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA

Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation

artículo científico publicado en 2007

Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states

artículo científico publicado en 2010

Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes

artículo científico publicado en 2007

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

artículo científico publicado en 2016

Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

artículo científico publicado en 2019

Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

artículo científico publicado en 2020

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

artículo científico publicado en 2017

Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

Time-dependent density functional theory for radicals

scientific article (publication date: March 1999)

Toward a systematic molecular orbital theory for excited states

article

Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy

artículo científico publicado en 2019

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model.

artículo científico publicado en 2009

Transition state-finding strategies for use with the growing string method.

artículo científico publicado en 2009

Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory

scientific article published on 01 June 2019

Two-body coupled cluster expansions

article

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory.

artículo científico publicado en 2017

Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding

scientific article published on 01 April 2018

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

artículo científico publicado en 2018

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

artículo científico publicado en 2007

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals

artículo científico publicado en 2013

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

artículo científico publicado en 2005

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.

artículo científico publicado en 2016

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

artículo científico publicado en 2013

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

artículo científico publicado en 2016

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

artículo científico publicado en 2020

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

artículo científico publicado en 2019

Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission.

artículo científico publicado en 2017

Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe

artículo científico publicado en 2005

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

article by Shaama Mallikarjun Sharada et al published 2 March 2015 in Molecular Physics

Weak Interligand Interactions with Major Structural Consequences in Rh(CO)2(CF3COO)3

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2

scientific article published on 01 March 2019

What Is the Price of Open-Source Software?

artículo científico publicado en 2015

What Is the Structure of the Naphthalene-Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations

artículo científico publicado en 2015

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds

scientific article published on 11 September 2019

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds

What is the nature of the long bond in the TCNE22−π-dimer?

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

artículo científico publicado en 2022

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

artículo científico publicado en 2016

ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

artículo científico publicado en 2014

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