Journal

Journal of Chemical Theory and Computation

OpenAlex S189701308

Published here

165 counted works of 173 linked

YearTitleAcademicsSources
2026 Cryo-Electron Microscopy Structural Ensemble Optimization Using Individual Particles Erik Thiede GS
2026 Denoising Electron Densities Generated by Quantum Monte Carlo Methods for Machine Learning Applications in progress Brenda Rubenstein CV
2026 Error-mitigation enabled multicomponent quantum simulations beyond the Born-Oppenheimer approximation Sharon Hammes-Schiffer CV
2026 Exploiting Intrinsic Low-Dimensional Structure in Transition State Optimization with Numerical Gradients in progress Brenda Rubenstein CV
2026 General expression for vibronic coupling in proton-coupled energy transfer Sharon Hammes-Schiffer CV
2026 LocalNet: Accelerating Auxiliary Field Quantum Monte Carlo via Graph Neural Network Local-Energy Surrogates in progress Brenda Rubenstein CV GS
2026 Low-Scaling Many-Body Green’s Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory Tianyu Zhu GS
2026 Marcus theory and the condon approximation revisited i: E-shake and seam sampling Joseph Subotnik GS
2026 Marcus theory and the condon approximation revisited ii: The horror of triplet energy transfer Joseph Subotnik GS
2026 Nuclear·electronic orbital general rate theory: Predicting hydrogen kinetic isotope effects in the deep tunneling regime Sharon Hammes-Schiffer CV
2025 A phase-space view of vibrational energies without the Born–Oppenheimer framework Joseph Subotnik GS
2025 A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules Joseph Subotnik GS
2025 Characterizing Structural and Kinetic Ensembles of Intrinsically Disordered Proteins Using Writhe Paul Robustelli CV OA
2025 Error Breakdown and Sensitivity Analysis of Dynamical Quantities in Markov State Models Erik Thiede GS
2025 Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory Diptarka Hait CV OA
2025 Gaussian-based periodic grand canonical density functional theory with implicit solvation for computational electrochemistry Joonho Lee GS
2025 Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo Brenda Rubenstein CV OA GS
2025 Light-matter entanglement in real-time nuclear-electronic orbital polariton dynamics Sharon Hammes-Schiffer CV
2025 Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces in progress Diptarka Hait CV OA
2025 Nuclear-electronic orbital multireference configuration interaction for ground and excited vibronic states and fundamental insights into multicomponent basis sets Sharon Hammes-Schiffer CV
2025 Recovering exact vibrational energies within a phase space electronic structure framework Joseph Subotnik GS
2025 Simulating magnetic field-driven real-time quantum dynamics using London nuclear-electronic orbital approach Sharon Hammes-Schiffer CV
2025 Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces Joseph Subotnik GS
2024 An Efficient Algorithm for Constrained CASSCF (1, 2) and CASSCF (3, 2) Simulations as Relevant to Electron and Hole Transfer Problems Joseph Subotnik CV GS
2024 Angular momentum transfer between a molecular system and a continuous circularly polarized light field within a semiclassical Born–Oppenheimer surface hopping framework Joseph Subotnik GS
2024 A Phase Space Approach to Vibrational Circular Dichroism Joseph Subotnik CV GS
2024 A phase-space electronic Hamiltonian for vibrational circular dichroism Joseph Subotnik GS
2024 Emergence of multiphase condensates from a limited set of chemical building blocks William M. Jacobs CV OA
2024 Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories Brenda Rubenstein CV OA GS
2024 High-throughput computational screening of solid-binding peptides Xin Qi GS
2024 Nonadiabatic hydrogen tunneling dynamics for multiple proton transfer processes with generalized nuclear-electronic orbital multistate density functional theory Sharon Hammes-Schiffer CV
2024 Particle–Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects Tianyu Zhu GS
2024 Periodic local coupled-cluster theory for insulators and metals Timothy C Berkelbach GS
2024 Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions Diptarka Hait CV OA
2024 Stochastic resolution of identity to CC2 for large systems: excited state properties Joonho Lee GS
2024 Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals Timothy C Berkelbach GS
2023 A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model Joseph Subotnik CV GS
2023 A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations Joseph Subotnik CV GS
2023 Clustering conformational ensembles of intrinsically disordered proteins with t-distributed stochastic neighbor embedding Paul Robustelli CV OA
2023 Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) accuracy Timothy C Berkelbach; Joonho Lee GS
2023 Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory Abraham Nitzan CV OA
2023 Even faster exact exchange for solids via tensor hypercontraction Joonho Lee GS
2023 High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach Robert A. DiStasio Jr. OA GS
2023 ipie: a python-based auxiliary-field quantum Monte Carlo program with flexibility and efficiency on CPUs and GPUs Joonho Lee GS
2023 Machine Learning Many-Body Green’s Functions for Molecular Excitation Spectra Tianyu Zhu GS
2023 Multicomponent Cholesky decomposition: Application to nuclear-electronic orbital theory Sharon Hammes-Schiffer CV
2023 Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping Joseph Subotnik CV GS
2023 Nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics Sharon Hammes-Schiffer CV
2023 Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space Robert A. DiStasio Jr. OA GS
2023 Theory and simulation of multiphase coexistence in biomolecular mixtures William M. Jacobs CV OA
2023 Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare- Event Nonadiabatic Transitions in the Condensed Phase Joseph Subotnik CV GS
2022 A bond-energy/bond-order and populations relationship E. James Petersson GS
2022 Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces Joseph Subotnik CV GS
2022 A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo Joonho Lee GS
2022 Bottom-Up Coarse-Graining: Principles and Perspectives Jaehyeok Jin CV OA GS
2022 Compressing many-body fermion operators under unitary constraints Joonho Lee GS
2022 Correlation-consistent Gaussian basis sets for solids made simple Timothy C Berkelbach GS
2022 Faster exact exchange for solids via occ-RI-K: Application to combinatorially optimized range-separated hybrid functionals for simple solids with pseudopotentials near the … Joonho Lee GS
2022 INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations Joseph Subotnik CV GS
2022 Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy Joseph Subotnik CV GS
2022 Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal Timothy C Berkelbach GS
2022 Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase Joseph Subotnik CV GS
2022 Nonadiabatic dynamics of hydrogen tunneling with nuclear-electronic orbital multistate density functional theory Sharon Hammes-Schiffer CV
2022 Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory Joonho Lee GS
2022 Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four Diptarka Hait CV OA
2022 Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings Sharon Hammes-Schiffer CV
2022 Simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials Timothy C Berkelbach GS
2022 Solvated nuclear-electronic orbital structure and dynamics Sharon Hammes-Schiffer CV
2022 Time-dependent second-order green’s function theory for neutral excitations Joonho Lee GS
2022 Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking Joonho Lee GS
2021 Absorption spectra of solids from periodic equation-of-motion coupled-cluster theory Timothy C Berkelbach GS
2021 All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems Tianyu Zhu GS
2021 Analytical gradients for nuclear-electronic orbital time-dependent density functional theory: Excited state geometry optimizations and adiabatic excitation energies Sharon Hammes-Schiffer CV
2021 A Reflection on Norman Louis Allinger. William Jorgensen CV OA
2021 Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles Robert A. DiStasio Jr. OA GS
2021 Exploring the Limits of Second-and Third-Order Møller-Plesset Perturbation Theory for Non-Covalent Interactions: Revisiting MP2. 5 and Assessing the Importance of … Joonho Lee GS
2021 Multicomponent unitary coupled cluster and equation-of-motion for quantum computation Sharon Hammes-Schiffer CV
2021 Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation Joseph Subotnik CV GS
2021 Polishing the gold standard: The role of orbital choice in CCSD (T) vibrational frequency prediction Joonho Lee GS
2021 Spectral functions from auxiliary-field quantum Monte Carlo without analytic continuation: The extended Koopmans’ theorem approach Joonho Lee GS
2020 A Numerical Approach to Non-Equilibrium Quantum Thermodynamics: Non-Perturbative Treatment of the Driven Resonant Level Model based on the Driven Liouville von-Neumann Formalism Abraham Nitzan CV OA GS
2020 A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings Joseph Subotnik CV GS
2020 CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method Diptarka Hait CV OA
2020 Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes Paul Robustelli CV OA
2020 Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance Robert A. DiStasio Jr. CV OA GS
2020 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 Diptarka Hait CV OA
2020 Excitons in solids from periodic equation-of-motion coupled-cluster theory Timothy C Berkelbach GS
2020 Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Non-bonded Terms. William Jorgensen CV OA
2020 Improved fast randomized iteration approach to full configuration interaction Timothy C Berkelbach GS
2020 Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method Diptarka Hait CV OA
2020 Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities Joseph Subotnik; Abraham Nitzan CV OA GS
2020 Systematically improvable tensor hypercontraction: Interpolative separable density-fitting for molecules applied to exact exchange, second-and third-order Møller–Plesset … Joonho Lee GS
2020 Temperature and Phase Transferable Bottom-up Coarse-Grained Models Jaehyeok Jin CV OA GS
2020 Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals Diptarka Hait CV OA
2020 Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo Brenda Rubenstein CV OA GS
2020 Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model … Joonho Lee GS
2019 Ab initio calculation of total scattering from molecules Peter Weber CV
2019 Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration Timothy C Berkelbach GS
2019 Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light−Matter Interactions: Understanding Energy Conservation Joseph Subotnik CV GS
2019 Constructing molecular ·-orbital active spaces for multireference calculations of conjugated systems Sharon Hammes-Schiffer CV GS
2019 Development and Testing of the OPLS-AA/M Force Field for RNA. William Jorgensen CV OA GS
2019 Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory Tianyu Zhu GS
2019 Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory Tianyu Zhu GS
2019 Generalized unitary coupled cluster wave functions for quantum computation Joonho Lee GS
2019 Implementation of the many-pair expansion for systematically improving density functional calculations of molecules Tianyu Zhu GS
2019 Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework Sharon Hammes-Schiffer CV
2019 Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework Sharon Hammes-Schiffer CV GS
2019 Robust FEP Protocols for Creating Molecules in Solution. William Jorgensen CV OA
2019 Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules Timothy C Berkelbach GS
2019 What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds Diptarka Hait CV OA
2018 Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo Brenda Rubenstein CV OA GS
2018 Comparison between the Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard Chains Joseph Subotnik CV GS
2018 Correction to The Theory of Ultra-Coarse-Graining. 3. Coarse-grained Sites with Internal States in Rapid Local Equilibrium related record Jaehyeok Jin CV OA
2018 Correction to The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States related record Jaehyeok Jin GS
2018 Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. William Jorgensen CV OA
2018 How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values Diptarka Hait CV OA
2018 On The Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation Timothy C Berkelbach GS
2018 Regularized orbital-optimized second-order Møller–Plesset perturbation theory: A reliable fifth-order-scaling electron correlation model with orbital energy dependent regularizers Joonho Lee GS
2018 Self-attractive Hartree decomposition: Partitioning electron density into smooth localized fragments Tianyu Zhu GS
2018 Ultra-Coarse-Grained Liquid States Considering Explicit Hydrogen Bonding Jaehyeok Jin CV OA GS
2018 Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems Jaehyeok Jin CV OA GS
2017 A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic Orbitals Joseph Subotnik CV GS
2017 Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes Joonho Lee GS
2017 Gaussian-based coupled-cluster theory for the ground-state and band structure of solids Timothy C Berkelbach GS
2017 The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Internal States in Rapid Local Equilibrium Jaehyeok Jin CV OA GS
2016 An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations Joseph Subotnik CV GS
2016 Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning William Jorgensen CV OA GS
2016 Dynamics of Barrier Crossings for the Generalized Anderson Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping Joseph Subotnik CV GS
2016 Electrochemical electron transfer and proton-coupled electron transfer: Effects of double layer and ionic environment on solvent reorganization energies Sharon Hammes-Schiffer CV GS
2016 OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins William Jorgensen CV OA GS
2016 Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach Tianyu Zhu; Diptarka Hait CV OA GS
2015 Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra. Joseph Subotnik CV GS
2015 A Reflection on Paul von Ragué Schleyer William Jorgensen CV OA
2015 Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods Dirk Trauner CV OA
2015 Correction to embedded mean-field theory related record Joonho Lee GS
2015 Embedded mean-field theory Joonho Lee GS
2015 Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics Richard Y. Liu GS
2015 Evaluation of CM5 Charges for Modeling Non-Aqueous Condensed Phase Systems William Jorgensen CV
2015 Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling William Jorgensen OA GS
2015 Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field William Jorgensen CV OA GS
2014 An infinite order discrete variable representation of an effective mass Hamiltonian: Application to exciton wavefunctions in quantum confined nanostructures Tianquan “Tim” Lian CV OA
2014 Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy Lai-Sheng Wang CV
2014 Assignment of electronic bands in the photoelectron spectrum of the VO− 2 anion Marissa Weichman CV OA
2014 Electrochemical solvent reorganization energies in the framework of the polarizable continuum model Sharon Hammes-Schiffer CV GS
2014 Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering William Jorgensen CV OA
2014 Erratum:“The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States” related record Joseph Subotnik GS
2014 Evaluation of CM5 Charges for Condensed-Phase Modeling William Jorgensen CV OA GS
2014 Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. Joseph Subotnik CV GS
2014 The variationally orbital-adapted configuration interaction singles (VOA-CIS) approach to electronically excited states, Joseph Subotnik CV GS
2013 Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4 Paul Robustelli CV OA
2013 Polarized Protein-Specific Charges from AIM Electron Density Partitioning. William Jorgensen CV OA
2012 Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents. William Jorgensen CV OA GS
2011 Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach Sharon Hammes-Schiffer CV GS
2011 Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems Sharon Hammes-Schiffer CV GS
2011 Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model. William Jorgensen CV OA
2010 Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors. William Jorgensen CV OA GS
2010 E/Z Energetics for Molecular Modeling and Design. William Jorgensen CV OA
2009 Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets Robert A. DiStasio Jr. CV OA GS
2008 Implementation of umbrella integration within the framework of the empirical valence bond approach Sharon Hammes-Schiffer CV
2008 Performance of the B3LYP Density Functional Method for a Large Set of Organic Molecules. William Jorgensen CV OA GS
2008 Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria. William Jorgensen CV OA GS
2007 Computation of Accurate Activation Barriers for Methyl Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution. William Jorgensen CV OA
2007 Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations. William Jorgensen CV OA GS
2007 Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. William Jorgensen CV OA GS
2007 Special issue on polarization William Jorgensen GS
2007 Understanding Rate Accelerations for Diels-Alder Reactions in Solution using Enhanced QM/MM Methodology. William Jorgensen CV OA GS
2006 Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions. William Jorgensen CV OA GS
2006 MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET) James Mayer GS
2006 NO-MNDO: Reintroduction of the Overlap Matrix into MNDO. William Jorgensen CV OA
2006 QM/MM Models of the O2-Evolving Complex of Photosystem II Gary Brudvig GS
2005 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 Robert A. DiStasio Jr. CV OA GS
2005 Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate. William Jorgensen CV OA
2005 Extension of the PDDG/PM3 semiempirical molecular orbital method to sulfur, silicon, and phosphorus. William Jorgensen CV OA GS