List of works - David Sherrill

1-Silavinylidene: The First Unsaturated Silylene

scientific article published in February 1995

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

scientific article published on 14 April 2009

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

scientific article published in August 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?

scientific article published on 22 May 2003

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

scientific article

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

scientific article published on 01 July 2020

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

scientific article published in September 2007

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

scientific article published on 10 May 2013

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

scientific article published on 9 August 2011

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

scientific article

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

scientific article published on 5 January 2016

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

scientific article published on 7 December 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.

scientific article published on 20 July 2012

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

scientific article published on 7 February 2014

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

scientific article published in March 2010

Acetylene: Synergy between theory and experiment

scientific article published in June 1993

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

scientific article

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

scientific article published on 01 September 2006

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

scientific article published in February 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.

scientific article published in September 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

scientific article published in 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

scientific article published in 2016

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

scientific article published in May 2016

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

scientific article

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

scientific article published in May 2013

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

scientific article published on December 2014

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

scientific article published on 01 February 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.

scientific article published on November 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

scientific article published on 01 August 2009

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

scientific article published on 15 May 2018

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

scientific article published on 13 August 2015

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

scientific article published on 2 December 2010

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

scientific article published on 19 November 2008

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

scientific article published on 8 November 2012

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

scientific article published in April 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

scientific article published on 21 November 2011

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

scientific article published on 22 April 1998

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

scientific article published on 13 March 2007

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

scientific article published on 27 November 2012

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

scientific article

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

scientific article published in October 2014

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

scientific article published on 2 November 2017

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

scientific article published in April 1992

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

scientific article published in May 2015

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

scientific article published in May 2014

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

scientific article published in August 2015

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

scientific article published in December 2012

Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions

scientific article published in January 1996

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

scientific article published on 13 December 2013

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

scientific article published on 22 December 1997

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

scientific article published on 8 December 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.

scientific article published on 16 November 2015

Computations of Noncovalent π Interactions

scientific article published on 6 January 2009

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

scientific article

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

scientific article published on 30 December 2014

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

scientific article published on 01 October 2019

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

scientific article published in July 2010

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

scientific article published in October 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

scientific article published on 01 February 2011

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

scientific article

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

scientific article published on May 2013

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

scientific article published on 02 November 2011

Do Deuteriums Form Stronger CH−π Interactions?

scientific article published on 27 August 2012

Editorial: Reflections on fifty years of density functional theory.

scientific article published in May 2014

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

scientific article published on 01 March 2020

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

scientific article published on September 14, 2010

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

scientific article published on 16 December 2020

Electronic structure software

scientific article published on 01 August 2020

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

scientific article published on 26 December 2012

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

scientific article (publication date: 15 September 1998)

Energy component analysis of π interactions.

scientific article published on 28 September 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

scientific article published on 7 August 2014

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

scientific article (publication date: 11 September 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.

scientific article

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

scientific article published on 22 October 2000

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

scientific article

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

scientific article published in 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.

scientific article published in November 2004

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

scientific article published in March 2005

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

scientific article published on 8 February 2005

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

scientific article

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

scientific article published on 15 June 2005

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

scientific article published on 7 August 2006

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

scientific article published in March 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

scientific article published on 10 October 2010

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

scientific article published in August 2005

Iterative Coupled-Cluster Methods on Graphics Processing Units

scientific article published on 19 February 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.

scientific article published in November 2011

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

scientific article published on 7 March 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.

scientific article

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

scientific article

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

scientific article

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

scientific article published in February 1995

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

scientific article published on 20 December 2005

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

scientific article published on 01 September 2012

Optimization of MCSCF excited states using directions of negative curvature

scientific article published in March 2002

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

scientific article published in November 2014

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

scientific article published in August 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

scientific article published on 01 July 2009

PSI4Education: Computational Chemistry Labs Using Free Software

scientific article published in January 2015

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

scientific article published on 22 February 2002

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

scientific article

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

scientific article

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

scientific article published on 01 May 2020

Psi4: an open-source ab initio electronic structure program

article

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

scientific article

Python implementation of the restrained electrostatic potential charge model

scientific article published in 2019

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

scientific article published in 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.

scientific article published in September 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.

scientific article

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

scientific article

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

scientific article published in March 2010

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

scientific article published on September 22, 2011

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

scientific article published on 2 July 2015

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

scientific article published in September 2000

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

scientific article published on 22 December 1998

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

scientific article

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

scientific article published on 15 January 1998

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

scientific article published in October 2011

Substituent effects in parallel-displaced pi-pi interactions.

scientific article published on 15 February 2008

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

scientific article

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

scientific article published in April 2009

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

scientific article published in October 2001

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

scientific article published in 2001

Techniques for high-performance construction of Fock matrices

scientific article published on 01 January 2020

Tensor hypercontraction. II. Least-squares renormalization.

scientific article published in December 2012

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

scientific article published in October 2017

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

scientific article published on 19 September 2014

The Configuration Interaction Method: Advances in Highly Correlated Approaches

scientific article published in 1999

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

scientific article published on 4 April 2017

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

scientific article published in March 2005

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

scientific article published on 13 October 1997

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

scientific article published in February 1996

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

scientific article published in 2011

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

scientific article published on 10 January 2004

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

scientific article published on 01 April 2006

The energy computation paradox and ab initio protein folding

scientific article

The Ã 1A‘ state of isocyanogen (CNCN)

scientific article published on 15 June 1994

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

scientific article published in June 1996

TheX̃3B1,ã1A1,b̃1B1, andc̃1A1Electronic States of CH2

scientific article published in January 1996

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

scientific article published on 25 September 2018

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

scientific article published in November 2013

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

scientific article

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.

scientific article published in August 2003

X̃3B1, ã1A1, b̃1B1, and c̃1Electronic States of

scientific article published in May 1998

List of works by David 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.