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List of works by 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

scientific article published on 2 February 2016

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

scientific article

A General Sparse Tensor Framework for Electronic Structure Theory.

scientific article

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

scientific article published in February 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

scientific article published in September 2005

A benchmark dataset for Hydrogen Combustion

scientific article published in 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

scientific article published on 21 February 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

scientific article published on 4 March 2008

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

scientific article published in September 2005

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on September 21, 2012

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

scientific article

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

scientific article

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

scientific article

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

scientific article published in August 2006

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

scientific article published on 23 December 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

scientific article published in March 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

scientific article published on 9 February 2008

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

scientific article published on 4 April 2016

A theoretical study of alanine dipeptide and analogs

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

scientific article published on July 2010

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

scientific article published on September 28, 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 ⬇️

scientific article published on August 12, 2010

Ab Initio Molecular Dynamics with Dual Basis Set Methods ⬇️

scientific article published on 01 November 2010

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

scientific article published on 8 May 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

scientific article published in June 2006

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

scientific article published on 15 November 2012

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

scientific article

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

scientific article published on 14 November 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

scientific article published on 01 October 2020

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

scientific article published on 2 May 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

scientific article published on 11 August 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.

scientific article

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.

scientific article

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

scientific article published in November 2005

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

scientific article published in November 2004

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

scientific article

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

scientific article published on January 14, 2012

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

scientific article

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

scientific article published in June 2004

An improved J matrix engine for density functional theory calculations

scientific article published in June 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

scientific article (publication date: 15 April 2007)

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

scientific article published in May 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

scientific article

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

scientific article published in October 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.

scientific article published in March 2004

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

scientific article

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

scientific article published on 08 July 2019

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

scientific article published on 6 October 2016

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

scientific article published in March 2014

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

scientific article

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

scientific article published on 21 December 2012

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

scientific article

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

scientific article published on August 13, 2013

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

scientific article published on 27 November 2012

Automated Transition State Searches without Evaluating the Hessian

scientific article

Auxiliary basis expansions for large-scale electronic structure calculations

scientific article

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 ⬇️

scientific article published on September 28, 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

scientific article published in April 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.

scientific article published on 9 June 2015

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

scientific article published on 12 March 2020

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

scientific article

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

scientific article

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

scientific article published on 03 March 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

scientific article published in 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 ⬇️

scientific article published on April 4, 2011

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

scientific article published in October 2002

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

scientific article published on 12 September 2013

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

scientific article

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

scientific article

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

scientific article published in October 2006

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

scientific article published in January 2011

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

scientific article

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission

scholarly article

Chemistry on the computer

article published in 2008

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

scientific article published on 19 July 2019

Clarifying the quantum mechanical origin of the covalent chemical bond

scientific article published on 29 September 2020

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

scientific article published in October 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

scientific article

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

scientific article published on 27 May 2016

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

scientific article published in July 2014

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

scientific article published in February 2015

Compressed intramolecular dispersion interactions

scientific article published on 01 January 2020

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

scientific article

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

scientific article published on 23 November 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

scientific article

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 ⬇️

scientific article published on March 8, 2012

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

scientific article published in October 2014

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

scientific article published on 13 February 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

scientific article

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

scientific article published on 01 October 2016

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

scientific article published in May 2014

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

scientific article

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

scientific article published on 10 January 2017

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

scientific article published on 11 August 2015

Current status of the AMOEBA polarizable force field

scientific article

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

scientific article published on 8 April 2003

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

scientific article published in December 2004

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

scientific article

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

scientific article published on 19 October 2018

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

scientific article published on 30 June 2020

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

scientific article

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

scientific article published on 26 August 2019

Direct observation of photoinduced bent nitrosyl excited-state complexes

scientific article

Dispersion-corrected Møller-Plesset second-order perturbation theory

scientific article published in September 2009

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

scientific article published on September 11, 2013

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

scientific article published on 01 February 2019

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

scientific article published in January 2009

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

scientific article published in December 2006

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

scientific article published in August 2006

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

scientific article

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.

scientific article published in August 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

scientific article

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

scientific article published on 15 April 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

scientific article

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

scientific article published on 22 December 2014

Electron donation in the water-water hydrogen bond

scientific article

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

scientific article published on 01 January 2020

Electronic structures and reaction dynamics of open-shell species

scientific article published on 21 May 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.

scientific article published in April 2014

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

scientific article published on 17 September 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.

scientific article published in February 2018

Energy decomposition analysis in an adiabatic picture.

scientific article

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

scientific article published on 20 November 2017

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

scientific article published in October 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 ⬇️

scientific article published on October 10, 2012

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

scientific article published in January 2001

Excitation energy transfer in condensed media

scientific article published on 15 February 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

scientific article published on 22 October 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

scientific article published on 01 December 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

scientific article published on 12 August 2021

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

scientific article published on September 2, 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

scientific article published in February 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.

scientific article published in May 2014

Extracting dominant pair correlations from many-body wave functions.

scientific article published in July 2004

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

scientific article published on 08 October 2020

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

scientific article published in March 2004

Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering

scientific article published on 10 January 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

scientific article published in September 2007

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

scientific article

Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials

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

scientific article published in July 2015

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

scientific article published on 04 May 2023

Finding Our Way in the Dark Proteome

scientific article published on 07 July 2016

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

scholarly article

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.

scientific article published on 13 July 2014

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

scientific article published on 01 July 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

scientific article published on 17 December 2018

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

scientific article published on 06 April 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.

scientific article published in March 2008

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

scientific article published in September 2009

Hetero-bimetallic metal–organic polyhedra

scientific article published on 30 October 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

scientific article published on 17 November 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?

scientific article

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

scientific article published on 21 March 2018

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

scientific article published on 01 August 2018

How diradicaloid is a stable diradical?

scientific article published in April 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

scientific article published on 4 December 2014

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

scientific article published on 9 December 2014

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

scientific article published on 4 April 2016

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

scientific article published on 10 January 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

scientific article

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

scientific article published in July 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 ⬇️

scientific article published in the Astrophysical Journal

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.

scientific article published on 19 April 2008

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

scientific article published on 22 November 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

scientific article published in October 2004

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

scientific article published on 10 October 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?

scientific article published on 17 January 2018

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

scientific article published on 01 September 2019

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

scientific article published on 19 October 2009

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

Linear scaling density fitting.

scientific article

Localized orbital theory and ammonia triborane.

scientific article published on 29 August 2007

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

scientific article published on 5 November 2008

Long-range corrected double-hybrid density functionals.

scientific article published in November 2009

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

scientific article

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.

scientific article

MP2 energy evaluation by direct methods

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

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

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

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

Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes

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

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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

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

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

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Modeling Molecules under Pressure with Gaussian Potentials

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

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

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

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

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

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

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

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

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

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

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On the nature of electron correlation in C60 ⬇️

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

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

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

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Orbital optimized double-hybrid density functionals

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

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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

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

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

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Post-modern valence bond theory for strongly correlated electron spins

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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

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Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis

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

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

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

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

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Quantifying the Role of Orbital Contraction in Chemical Bonding.

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

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

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

Quantum mechanical modeling of catalytic processes

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

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

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

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

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Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware

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Regularized orbital-optimized second-order perturbation theory

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

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

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

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

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

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

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

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

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

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

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

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

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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

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

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

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

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

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Simulated quantum computation of molecular energies

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

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

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

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

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

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Solvent Mediated Excited State Proton Transfer in Indigo Carmine

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

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

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

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

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

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

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

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Systematic optimization of long-range corrected hybrid density functionals

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

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

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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

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

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The Ground State Electronic Energy of Benzene

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The Performance of Density Functionals for Sulfate-Water Clusters

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

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

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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

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

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

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

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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

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

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

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The spin-flip extended single excitation configuration interaction method

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

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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

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

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

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

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

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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

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Toward a systematic molecular orbital theory for excited states

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

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

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

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

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

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

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Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

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

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

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

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

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

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

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

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

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

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

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

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

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