Lista de obras - Cd Sherrill - Dominio Público Uruguay

1-Silavinylidene: The First Unsaturated Silylene

artículo científico publicado en 1995

A Versatile Co(bisalen) Unit for Homogeneous and Heterogeneous Cooperative Catalysis in the Hydrolytic Kinetic Resolution of Epoxides

artículo científico publicado en 2009

A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions.

artículo científico publicado en 2004

A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III

A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

artículo científico publicado en 2003

A tyrosine-rich cell surface protein in the diatom Amphora coffeaeformis identified through transcriptome analysis and genetic transformation

artículo científico publicado en 2014

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

artículo científico publicado en 2020

Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane

artículo científico publicado en 2007

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

artículo científico publicado en 2013

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP.

artículo científico publicado en 2011

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

artículo científico publicado en 2016

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

artículo científico publicado en 2016

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals.

artículo científico publicado en 2012

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

artículo científico publicado en 2012

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

artículo científico publicado en 2014

Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.

artículo científico publicado en 2010

Acetylene: Synergy between theory and experiment

artículo científico publicado en 1993

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

Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes

artículo científico publicado en 2006

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

artículo científico publicado en 2010

An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

artículo científico publicado en 2009

Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones

artículo científico publicado en 2018

Analysis of transition state stabilization by non-covalent interactions in the Houk–List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory

artículo científico publicado en 2016

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

artículo científico publicado en 2016

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

artículo científico publicado en 2017

Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.

artículo científico publicado en 2013

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

artículo científico publicado en 2014

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

artículo científico publicado en 2020

Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals

scientific article published on 14 March 2008

Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.

artículo científico publicado en 2010

Assessing the performance of density functional theory for the electronic structure of metal-salens: the d2-metals

scientific article published on 01 July 2008

Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals

artículo científico publicado en 2009

Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes

artículo científico publicado en 2018

Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration.

artículo científico publicado en 2015

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

artículo científico publicado en 2010

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

artículo científico publicado en 2008

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

artículo científico publicado en 2012

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

artículo científico publicado en 2010

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

artículo científico publicado en 2011

Benchmark configuration interaction spectroscopic constants for X 1Σg+ C2 and X 1Σ+ CN+

artículo científico publicado en 1998

Bond Breaking in Quantum Chemistry: A Comparison of Single- and Multi-Reference Methods

artículo científico publicado en 2007

Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions

artículo científico publicado en 2012

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

artículo científico publicado en 2017

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

artículo científico publicado en 2014

Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex.

artículo científico publicado en 2017

Closs's diradical: some surprises on the potential energy hypersurface

artículo científico publicado en 1992

Co(III) complexes of tetradentate X3L type ligands: Synthesis, electronic structure, and reactivity

artículo científico publicado en 2015

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.

artículo científico publicado en 2014

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding.

artículo científico publicado en 2015

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.

artículo científico publicado en 2012

Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions

artículo científico publicado en 1996

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

artículo científico publicado en 2013

Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide

artículo científico publicado en 1997

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

artículo científico publicado en 2016

Competition Between π-π and C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes.

artículo científico publicado en 2015

Computations of Noncovalent π Interactions

artículo científico publicado en 2009

Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

artículo científico publicado en 2016

Counterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen

artículo científico publicado en 2014

CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism

artículo científico publicado en 2019

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

artículo científico publicado en 2010

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.

artículo científico publicado en 2016

Density-fitted singles and doubles coupled cluster on graphics processing units

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

artículo científico publicado en 2011

Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu.

artículo científico publicado en 2008

Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

artículo científico publicado en 2013

Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]

artículo científico publicado en 2011

Do Deuteriums Form Stronger CH−π Interactions?

artículo científico publicado en 2012

Editorial: Reflections on fifty years of density functional theory.

artículo científico publicado en 2014

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

artículo científico publicado en 2020

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals ⬇️

artículo científico publicado el 14 de septiembre de 2010

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

artículo científico publicado en 2020

Electronic structure software

scientific article published on 01 August 2020

Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.

artículo científico publicado en 2012

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 component analysis of π interactions.

artículo científico publicado en 2012

Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

artículo científico publicado en 2014

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

artículo científico publicado en 2002

Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems.

artículo científico publicado en 2013

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

artículo científico publicado en 2000

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes

artículo científico publicado en 2011

Frontiers in electronic structure theory

scientific article published on 01 March 2010

Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion

artículo científico publicado en 1998

Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methods.

artículo científico publicado en 2004

General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water

artículo científico publicado en 2005

High accuracy ab initio studies of Li6+, Li6−, and three isomers of Li6

artículo científico publicado en 2005

High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

artículo científico publicado en 2006

Hybrid correlation models based on active-space partitioning: Correcting second-order Møller–Plesset perturbation theory for bond-breaking reactions

artículo científico publicado en 2005

Hybrid correlation models based on active-space partitioning: Seeking accurate O(N5) ab initio methods for bond breaking

artículo científico publicado en 2006

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.

artículo científico publicado en 2008

Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)

scientific article published on 04 June 2019

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

artículo científico publicado en 2010

Investigations into the Stability of Tethered Palladium(II) Pincer Complexes during Heck Catalysis

artículo científico publicado en 2005

Iterative Coupled-Cluster Methods on Graphics Processing Units

artículo científico publicado en 2016

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

artículo científico publicado en 2011

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

artículo científico publicado en 2014

Low-lying singlet excited states of isocyanogen

Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysis.

artículo científico publicado en 2009

Mechanisms of H2O desorption from amorphous solid water by 157-nm irradiation: an experimental and theoretical study.

artículo científico publicado en 2013

Models of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB data.

artículo científico publicado en 2007

N8: A Structure Analogous to Pentalene, and Other High-Energy Density Minima

artículo científico publicado en 1995

On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions

artículo científico publicado en 2005

On the relationship between bond-length alternation and many-electron self-interaction error

artículo científico publicado en 2012

Optimization of MCSCF excited states using directions of negative curvature

artículo científico publicado en 2002

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

artículo científico publicado en 2014

Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.

artículo científico publicado en 2013

Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers

scientific article published on 10 August 2011

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

artículo científico publicado en 2009

PSI4Education: Computational Chemistry Labs Using Free Software

artículo científico publicado en 2015

Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals

artículo científico publicado en 2002

Potential energy curves for cation-pi interactions: off-axis configurations are also attractive

artículo científico publicado en 2009

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

artículo científico publicado en 2017

Psi4 1.4: Open-source software for high-throughput quantum chemistry

artículo científico publicado en 2020

Psi4: an open-source ab initio electronic structure program

article

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

artículo científico publicado en 2018

Python implementation of the restrained electrostatic potential charge model

artículo científico publicado en 2019

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

artículo científico publicado en 2000

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.

artículo científico publicado en 2011

Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide

scientific article published on 16 January 2013

Quantum-mechanical evaluation of π-π versus substituent-π interactions in π stacking: direct evidence for the Wheeler-Houk picture.

artículo científico publicado en 2014

Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD.

artículo científico publicado en 2017

Redox-active ligands facilitate bimetallic O2 homolysis at five-coordinate oxorhenium(V) centers.

artículo científico publicado en 2010

Role of Long-Range Intermolecular Forces in the Formation of Inorganic Nanoparticle Clusters ⬇️

artículo científico publicado el 22 de septiembre de 2011

Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State

artículo científico publicado en 2015

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

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

artículo científico publicado en 1998

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition.

artículo científico publicado en 2014

Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis

artículo científico publicado en 1998

Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory

artículo científico publicado en 2011

Substituent effects in parallel-displaced pi-pi interactions.

artículo científico publicado en 2008

Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

artículo científico publicado en 2004

Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control.

artículo científico publicado en 2009

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

artículo científico publicado en 2001

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

artículo científico publicado en 2001

Techniques for high-performance construction of Fock matrices

scientific article published on 01 January 2020

Tensor hypercontraction. II. Least-squares renormalization.

artículo científico publicado en 2012

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

artículo científico publicado en 2017

The CH−π Interactions of Methyl Ethers as a Model for Carbohydrate–N-Heteroarene Interactions

artículo científico publicado en 2014

The Configuration Interaction Method: Advances in Highly Correlated Approaches

artículo científico publicado en 1999

The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions.

artículo científico publicado en 2017

The X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2: a comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks.

artículo científico publicado en 2005

The X˜ 1 A 1 , a˜ 3 B 1 , a˜ 1 B˜ 1 , and B˜ 1 A 1 electronic states of SiH 2

artículo científico publicado en 1997

The anomalous behavior of the Zeeman anticrossing spectra of Ã 1Au acetylene: Theoretical considerations

artículo científico publicado en 1996

The bigger, the better: Ring-size effects of macrocyclic oligomeric Co(iii)-salen catalysts

artículo científico publicado en 2011

The electron and nuclear orbitals model: current challenges and future prospects

artículo científico publicado en 2004

The electronic structure of oxo-Mn(salen): single-reference and multireference approaches

artículo científico publicado en 2006

The energy computation paradox and ab initio protein folding

artículo científico publicado en 2011

The Ã 1A‘ state of isocyanogen (CNCN)

artículo científico publicado en 1994

The Ã 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the Ã state

artículo científico publicado en 1996

TheX̃3B1,ã1A1,b̃1B1, andc̃1A1Electronic States of CH2

artículo científico publicado en 1996

Tipping the Balance between S-π and O-π Interactions

artículo científico publicado en 2018

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations.

artículo científico publicado en 2013

Understanding Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi.

artículo científico publicado en 2018

Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions

X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper(I)--phenanthroline complexes.

artículo científico publicado en 2003

X̃3B1, ã1A1, b̃1B1, and c̃1Electronic States of

artículo científico publicado en 1998

Lista de obras de Cd Sherrill

1-Silavinylidene: The First Unsaturated Silylene

A Versatile Co(bisalen) Unit for Homogeneous and Heterogeneous Cooperative Catalysis in the Hydrolytic Kinetic Resolution of Epoxides

A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions.

A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III

A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

A tyrosine-rich cell surface protein in the diatom Amphora coffeaeformis identified through transcriptome analysis and genetic transformation

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals.

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.

Acetylene: Synergy between theory and experiment

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

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

Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones

Analysis of transition state stabilization by non-covalent interactions in the Houk–List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals

Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.

Assessing the performance of density functional theory for the electronic structure of metal-salens: the d2-metals

Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals

Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes

Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration.

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

Benchmark configuration interaction spectroscopic constants for X 1Σg+ C2 and X 1Σ+ CN+

Bond Breaking in Quantum Chemistry: A Comparison of Single- and Multi-Reference Methods

Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex.

Closs's diradical: some surprises on the potential energy hypersurface

Co(III) complexes of tetradentate X3L type ligands: Synthesis, electronic structure, and reactivity

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding.

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.

Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

Competition Between π-π and C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes.

Computations of Noncovalent π Interactions

Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

Counterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen

CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.

Density-fitted singles and doubles coupled cluster on graphics processing units

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu.

Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]

Do Deuteriums Form Stronger CH−π Interactions?

Editorial: Reflections on fifty years of density functional theory.

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals ⬇️

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Electronic structure software

Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.

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

Energy component analysis of π interactions.

Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems.