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Journal of Chemical Theory and Computation
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Each figure with its percentile among the ranked journals. A is the median, over the academics with a work here, of that academic’s citations to the works this site counts for them - never a Google Scholar profile total. Over every academic of this field, all years, whatever the filters select.
A · academics’ median9,192.0 · 25%
B · citations per work113.9 · 57%
N · works165 · 83%
P · academics24 · 66%
Formula result0.668
From this institution
Under these filters. A work with no citation count is unknown here, never a zero.
Works159
Citations15,740 over 139 of 159 works
Citations per counted work113.2
Weighted citations—
Academics24
Departments8
First seen2005
Works placed per year
159 of these 159 works carry a year; an undated work is in no year. Works placed, under these filters.
Departments publishing there 8
| Department | Works |
|---|---|
| Princeton Chemistry | 54 |
| Yale Chemistry | 40 |
| Columbia Chemistry | 23 |
| Harvard Chemistry | 20 |
| Cornell Chemistry | 8 |
| Brown Chemistry | 6 |
| Penn Chemistry | 6 |
| Dartmouth Chemistry | 5 |
A work held by two departments counts once in each, so these add up to more than the works above.
Works placed there 159
| Year | Title | Academics | Citations |
|---|---|---|---|
| 2016 | OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins | William Jorgensen | 3,609 |
| 2008 | Performance of the B3LYP Density Functional Method for a Large Set of Organic Molecules. | William Jorgensen | 2,060 |
| 2015 | Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field | William Jorgensen | 1,034 |
| 2019 | Generalized unitary coupled cluster wave functions for quantum computation | Joonho Lee | 625 |
| 2006 | Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions. | William Jorgensen | 551 |
| 2008 | Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria. | William Jorgensen | 418 |
| 2017 | Gaussian-based coupled-cluster theory for the ground-state and band structure of solids | Timothy C Berkelbach | 310 |
| 2018 | How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values | Diptarka Hait | 306 |
| 2012 | Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents. | William Jorgensen | 304 |
| 2020 | Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes | Paul Robustelli | 218 |
| 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 | 209 |
| 2020 | Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method | Diptarka Hait | 209 |
| 2016 | An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations | Joseph Subotnik | 183 |
| 2016 | Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning | William Jorgensen | 182 |
| 2020 | CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method | Diptarka Hait | 167 |
| 2006 | QM/MM Models of the O2-Evolving Complex of Photosystem II | Gary Brudvig | 165 |
| 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 | 162 |
| 2007 | Special issue on polarization | William Jorgensen | 146 |
| 2006 | MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET) | James Mayer | 131 |
| 2016 | Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach | Diptarka Hait · Tianyu Zhu | 126 |
| 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. | 124 |
| 2019 | Development and Testing of the OPLS-AA/M Force Field for RNA. | William Jorgensen | 124 |
| 2023 | Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) accuracy | Joonho Lee · Timothy C Berkelbach | 112 |
| 2019 | Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | 108 |
| 2007 | Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. | William Jorgensen | 108 |
| 2018 | On The Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation | Timothy C Berkelbach | 106 |
| 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 | 106 |
| 2007 | Understanding Rate Accelerations for Diels-Alder Reactions in Solution using Enhanced QM/MM Methodology. | William Jorgensen | 106 |
| 2020 | Excitons in solids from periodic equation-of-motion coupled-cluster theory | Timothy C Berkelbach | 101 |
| 2020 | Systematically improvable tensor hypercontraction: Interpolative separable density-fitting for molecules applied to exact exchange, second-and third-order Møller–Plesset … | Joonho Lee | 101 |
| 2005 | Extension of the PDDG/PM3 semiempirical molecular orbital method to sulfur, silicon, and phosphorus. | William Jorgensen | 101 |
| 2010 | Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors. | William Jorgensen | 99 |
| 2007 | Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations. | William Jorgensen | 98 |
| 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 | 90 |
| 2015 | Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling | William Jorgensen | 90 |
| 2014 | Evaluation of CM5 Charges for Condensed-Phase Modeling | William Jorgensen | 89 |
| 2017 | The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Internal States in Rapid Local Equilibrium | Jaehyeok Jin | 88 |
| 2021 | All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems | Tianyu Zhu | 84 |
| 2019 | Constructing molecular ·-orbital active spaces for multireference calculations of conjugated systems | Sharon Hammes-Schiffer | 73 |
| 2018 | Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems | Jaehyeok Jin | 72 |
| 2017 | Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes | Joonho Lee | 70 |
| 2022 | Correlation-consistent Gaussian basis sets for solids made simple | Timothy C Berkelbach | 69 |
| 2020 | Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance | Robert A. DiStasio Jr. | 69 |
| 2009 | Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets | Robert A. DiStasio Jr. | 63 |
| 2015 | Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics | Richard Y. Liu | 63 |
| 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 | 62 |
| 2019 | Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules | Timothy C Berkelbach | 61 |
| 2014 | Electrochemical solvent reorganization energies in the framework of the polarizable continuum model | Sharon Hammes-Schiffer | 61 |
| 2020 | Temperature and Phase Transferable Bottom-up Coarse-Grained Models | Jaehyeok Jin | 61 |
| 2014 | The variationally orbital-adapted configuration interaction singles (VOA-CIS) approach to electronically excited states, | Joseph Subotnik | 59 |
| 2021 | Polishing the gold standard: The role of orbital choice in CCSD (T) vibrational frequency prediction | Joonho Lee | 54 |
| 2011 | Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems | Sharon Hammes-Schiffer | 54 |
| 2018 | Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo | Brenda Rubenstein | 53 |
| 2023 | Clustering conformational ensembles of intrinsically disordered proteins with t-distributed stochastic neighbor embedding | Paul Robustelli | 52 |
| 2016 | Electrochemical electron transfer and proton-coupled electron transfer: Effects of double layer and ionic environment on solvent reorganization energies | Sharon Hammes-Schiffer | 49 |
| 2011 | Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach | Sharon Hammes-Schiffer | 49 |
| 2018 | Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. | William Jorgensen | 49 |
| 2024 | Periodic local coupled-cluster theory for insulators and metals | Timothy C Berkelbach | 46 |
| 2023 | ipie: a python-based auxiliary-field quantum Monte Carlo program with flexibility and efficiency on CPUs and GPUs | Joonho Lee | 46 |
| 2011 | Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model. | William Jorgensen | 46 |
| 2013 | Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4 | Paul Robustelli | 45 |
| 2023 | Theory and simulation of multiphase coexistence in biomolecular mixtures | William M. Jacobs | 44 |
| 2014 | Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering | William Jorgensen | 43 |
| 2013 | Polarized Protein-Specific Charges from AIM Electron Density Partitioning. | William Jorgensen | 42 |
| 2006 | NO-MNDO: Reintroduction of the Overlap Matrix into MNDO. | William Jorgensen | 42 |
| 2020 | Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals | Diptarka Hait | 41 |
| 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 | 38 |
| 2020 | Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Non-bonded Terms. | William Jorgensen | 38 |
| 2022 | INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations | Joseph Subotnik | 35 |
| 2014 | Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. | Joseph Subotnik | 35 |
| 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. | 34 |
| 2019 | Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light−Matter Interactions: Understanding Energy Conservation | Joseph Subotnik | 33 |
| 2010 | E/Z Energetics for Molecular Modeling and Design. | William Jorgensen | 33 |
| 2007 | Computation of Accurate Activation Barriers for Methyl Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution. | William Jorgensen | 33 |
| 2022 | Simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials | Timothy C Berkelbach | 32 |
| 2019 | Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration | Timothy C Berkelbach | 32 |
| 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 | 32 |
| 2015 | Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra. | Joseph Subotnik | 32 |
| 2005 | Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate. | William Jorgensen | 32 |
| 2021 | Absorption spectra of solids from periodic equation-of-motion coupled-cluster theory | Timothy C Berkelbach | 30 |
| 2022 | Compressing many-body fermion operators under unitary constraints | Joonho Lee | 30 |
| 2018 | Ultra-Coarse-Grained Liquid States Considering Explicit Hydrogen Bonding | Jaehyeok Jin | 30 |
| 2023 | Machine Learning Many-Body Green’s Functions for Molecular Excitation Spectra | Tianyu Zhu | 30 |
| 2022 | Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory | Joonho Lee | 28 |
| 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 | 28 |
| 2019 | Robust FEP Protocols for Creating Molecules in Solution. | William Jorgensen | 28 |
| 2022 | Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal | Timothy C Berkelbach | 27 |
| 2023 | Even faster exact exchange for solids via tensor hypercontraction | Joonho Lee | 27 |
| 2020 | Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities | Abraham Nitzan · Joseph Subotnik | 27 |
| 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 | 26 |
| 2017 | A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic Orbitals | Joseph Subotnik | 26 |
| 2021 | Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation | Joseph Subotnik | 25 |
| 2016 | Dynamics of Barrier Crossings for the Generalized Anderson Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping | Joseph Subotnik | 25 |
| 2022 | A bond-energy/bond-order and populations relationship | E. James Petersson | 22 |
| 2021 | Spectral functions from auxiliary-field quantum Monte Carlo without analytic continuation: The extended Koopmans’ theorem approach | Joonho Lee | 20 |
| 2024 | Emergence of multiphase condensates from a limited set of chemical building blocks | William M. Jacobs | 20 |
| 2022 | Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy | Joseph Subotnik | 20 |
| 2020 | Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo | Brenda Rubenstein | 19 |
| 2020 | Improved fast randomized iteration approach to full configuration interaction | Timothy C Berkelbach | 18 |
| 2022 | A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo | Joonho Lee | 18 |
| 2024 | A phase-space electronic Hamiltonian for vibrational circular dichroism | Joseph Subotnik | 17 |
| 2024 | High-throughput computational screening of solid-binding peptides | Xin Qi | 15 |
| 2025 | A phase-space view of vibrational energies without the Born–Oppenheimer framework | Joseph Subotnik | 15 |
| 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 | 14 |
| 2023 | Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare- Event Nonadiabatic Transitions in the Condensed Phase | Joseph Subotnik | 13 |
| 2024 | Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals | Timothy C Berkelbach | 12 |
| 2025 | Gaussian-based periodic grand canonical density functional theory with implicit solvation for computational electrochemistry | Joonho Lee | 12 |
| 2023 | High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach | Robert A. DiStasio Jr. | 11 |
| 2023 | Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping | Joseph Subotnik | 11 |
| 2023 | A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations | Joseph Subotnik | 11 |
| 2025 | Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces | Joseph Subotnik | 10 |
| 2018 | Self-attractive Hartree decomposition: Partitioning electron density into smooth localized fragments | Tianyu Zhu | 10 |
| 2024 | Stochastic resolution of identity to CC2 for large systems: excited state properties | Joonho Lee | 9 |
| 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 | 9 |
| 2019 | Implementation of the many-pair expansion for systematically improving density functional calculations of molecules | Tianyu Zhu | 9 |
| 2024 | Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions | Diptarka Hait | 8 |
| 2015 | Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods | Dirk Trauner | 8 |
| 2025 | Recovering exact vibrational energies within a phase space electronic structure framework | Joseph Subotnik | 8 |
| 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. | 7 |
| 2022 | Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces | Joseph Subotnik | 7 |
| 2023 | A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model | Joseph Subotnik | 7 |
| 2024 | Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories | Brenda Rubenstein | 6 |
| 2025 | Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo | Brenda Rubenstein | 5 |
| 2025 | Characterizing Structural and Kinetic Ensembles of Intrinsically Disordered Proteins Using Writhe | Paul Robustelli | 5 |
| 2025 | Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory | Diptarka Hait | 5 |
| 2014 | Assignment of electronic bands in the photoelectron spectrum of the VO− 2 anion | Marissa Weichman | 5 |
| 2024 | An Efficient Algorithm for Constrained CASSCF (1, 2) and CASSCF (3, 2) Simulations as Relevant to Electron and Hole Transfer Problems | Joseph Subotnik | 5 |
| 2026 | Cryo-Electron Microscopy Structural Ensemble Optimization Using Individual Particles | Erik Thiede | 4 |
| 2022 | Time-dependent second-order green’s function theory for neutral excitations | Joonho Lee | 4 |
| 2023 | Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory | Abraham Nitzan | 4 |
| 2024 | A Phase Space Approach to Vibrational Circular Dichroism | Joseph Subotnik | 4 |
| 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 | 4 |
| 2025 | Error Breakdown and Sensitivity Analysis of Dynamical Quantities in Markov State Models | Erik Thiede | 3 |
| 2014 | An infinite order discrete variable representation of an effective mass Hamiltonian: Application to exciton wavefunctions in quantum confined nanostructures | Tianquan “Tim” Lian | 3 |
| 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 | 2 |
| 2026 | Marcus theory and the condon approximation revisited ii: The horror of triplet energy transfer | Joseph Subotnik | 2 |
| 2026 | Marcus theory and the condon approximation revisited i: E-shake and seam sampling | Joseph Subotnik | 2 |
| 2015 | A Reflection on Paul von Ragué Schleyer | William Jorgensen | 2 |
| 2021 | A Reflection on Norman Louis Allinger. | William Jorgensen | 1 |
| 2019 | Ab initio calculation of total scattering from molecules | Peter Weber | — |
| 2014 | Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy | Lai-Sheng Wang | — |
| 2025 | A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules | Joseph Subotnik | — |
| 2022 | Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings | Sharon Hammes-Schiffer | — |
| 2021 | Multicomponent unitary coupled cluster and equation-of-motion for quantum computation | Sharon Hammes-Schiffer | — |
| 2026 | Nuclear·electronic orbital general rate theory: Predicting hydrogen kinetic isotope effects in the deep tunneling regime | Sharon Hammes-Schiffer | — |
| 2022 | Nonadiabatic dynamics of hydrogen tunneling with nuclear-electronic orbital multistate density functional theory | Sharon Hammes-Schiffer | — |
| 2026 | Error-mitigation enabled multicomponent quantum simulations beyond the Born-Oppenheimer approximation | Sharon Hammes-Schiffer | — |
| 2021 | Analytical gradients for nuclear-electronic orbital time-dependent density functional theory: Excited state geometry optimizations and adiabatic excitation energies | Sharon Hammes-Schiffer | — |
| 2022 | Solvated nuclear-electronic orbital structure and dynamics | Sharon Hammes-Schiffer | — |
| 2019 | Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | — |
| 2025 | Light-matter entanglement in real-time nuclear-electronic orbital polariton dynamics | Sharon Hammes-Schiffer | — |
| 2025 | Simulating magnetic field-driven real-time quantum dynamics using London nuclear-electronic orbital approach | Sharon Hammes-Schiffer | — |
| 2026 | General expression for vibronic coupling in proton-coupled energy transfer | Sharon Hammes-Schiffer | — |
| 2008 | Implementation of umbrella integration within the framework of the empirical valence bond approach | Sharon Hammes-Schiffer | — |
| 2025 | Nuclear-electronic orbital multireference configuration interaction for ground and excited vibronic states and fundamental insights into multicomponent basis sets | Sharon Hammes-Schiffer | — |
| 2024 | Nonadiabatic hydrogen tunneling dynamics for multiple proton transfer processes with generalized nuclear-electronic orbital multistate density functional theory | Sharon Hammes-Schiffer | — |
| 2023 | Nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics | Sharon Hammes-Schiffer | — |
| 2023 | Multicomponent Cholesky decomposition: Application to nuclear-electronic orbital theory | Sharon Hammes-Schiffer | — |
| 2015 | Evaluation of CM5 Charges for Modeling Non-Aqueous Condensed Phase Systems | William Jorgensen | — |
Citations as counted, before any journal weight: 139 of these 159 works carry a count, and a work with no count is unknown, never a zero.