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The Journal of Chemical Physics
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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’ median6,011.5 · 7%
B · citations per work149.1 · 68%
N · works1,103 · 99%
P · academics48 · 88%
Formula result0.582
From this institution
Under these filters. A work with no citation count is unknown here, never a zero.
Works1,103
Citations139,718 over 937 of 1,103 works
Citations per counted work149.1
Weighted citations—
Academics48
Departments8
First seen1966
Works placed per year
1,102 of these 1,103 works carry a year; an undated work is in no year. Works placed, under these filters.
Departments publishing there 8
| Department | Works |
|---|---|
| Princeton Chemistry | 295 |
| Brown Chemistry | 244 |
| Penn Chemistry | 236 |
| Yale Chemistry | 109 |
| Columbia Chemistry | 79 |
| Cornell Chemistry | 73 |
| Harvard Chemistry | 66 |
| Dartmouth Chemistry | 26 |
A work held by two departments counts once in each, so these add up to more than the works above.
Works placed there 1,103
| Year | Title | Academics | Citations |
|---|---|---|---|
| 1983 | Comparison of Simple Potential Functions for Simulating Liquid Water. | William Jorgensen | 48,999 |
| 2000 | A five-site model for liquid water and the reproduction of the density anomaly by rigid, non-polarizable models | William Jorgensen | 3,006 |
| 2020 | Quantum ESPRESSO toward the exascale | Roberto Car | 2,543 |
| 1975 | Time‐dependent approach to semiclassical dynamics | Eric Heller | 2,065 |
| 2020 | Recent developments in the PySCF program package | Tianyu Zhu · Timothy C Berkelbach | 1,696 |
| 1994 | Proton transfer in solution: Molecular dynamics with quantum transitions | Sharon Hammes-Schiffer | 1,689 |
| 2021 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | Diptarka Hait · Joonho Lee · Joseph Subotnik · Robert A. DiStasio Jr. · Sharon Hammes-Schiffer | 1,577 |
| 1980 | Electromagnetic theory of enhanced Raman scattering by molecules adsorbed on rough surfaces. | Abraham Nitzan | 1,431 |
| 1979 | Time‐dependent theory of Raman scattering | Eric Heller | 995 |
| 1985 | Monte Carlo Simulation of Differences in Free Energies of Hydration. | William Jorgensen | 978 |
| 1981 | Frozen Gaussians: A very simple semiclassical approximation | Eric Heller | 972 |
| 1981 | Spectroscopic properties of molecules interacting with small dielectric particles. | Abraham Nitzan | 934 |
| 2014 | Long-Range Correlation Energy Calculated from Coupled Atomic Response Functions | Robert A. DiStasio Jr. | 882 |
| 1978 | Quantum corrections to classical photodissociation models | Eric Heller | 801 |
| 1993 | ‘‘Ab initio’’ liquid water | Roberto Car | 774 |
| 2023 | DeePMD-kit v2: A software package for deep potential models | Roberto Car | 744 |
| 1982 | Revised TIPS for Simulations of Liquid Water and Aqueous Solutions. | William Jorgensen | 678 |
| 1983 | The enhancement of Raman Scattering, resonance Raman Scattering and fluorescence from molecules adsorbed on rough silver surfaces. | Abraham Nitzan | 658 |
| 1976 | Wigner phase space method: Analysis for semiclassical applications | Eric Heller | 620 |
| 1998 | On the transition coordinate for protein folding | Eugene I. Shakhnovich | 606 |
| 1982 | Polyatomic Raman scattering for general harmonic potentials | Eric Heller | 600 |
| 1981 | Quantum dynamical tunneling in bound states | Eric Heller | 554 |
| 2013 | Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange | Timothy C Berkelbach | 480 |
| 2003 | Thermal conductance through molecular wires | Abraham Nitzan | 477 |
| 1991 | Cellular dynamics: A new semiclassical approach to time‐dependent quantum mechanics | Eric Heller | 462 |
| 2001 | Diffusion constant of the TIP5P model of liquid water | William Jorgensen | 458 |
| 1976 | Time dependent variational approach to semiclassical dynamics | Eric Heller | 457 |
| 1995 | Photoelectron Spectroscopy of Size-Selected Transition Metal Clusters: Fen–, n = 3-24 | Lai-Sheng Wang | 445 |
| 2016 | A deterministic alternative to the full configuration interaction quantum Monte Carlo method | Joonho Lee | 443 |
| 2004 | Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips | Abraham Nitzan | 434 |
| 1978 | Photofragmentation of symmetric triatomic molecules: Time dependent picture | Eric Heller | 432 |
| 2002 | Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations | Sharon Hammes-Schiffer | 414 |
| 1994 | Instantaneous normal mode analysis of liquid water | Richard Stratt | 398 |
| 1988 | Efficient Computation of Absolute Free Energies of Binding by Computer Simulations. Application to the Methane Dimer in Water. | William Jorgensen | 397 |
| 1982 | Microstructure of Two-Phase Random Media. I. The n-Point Probability Functions | Salvatore Torquato | 393 |
| 1983 | Dynamic bond percolation theory, a microscopic model for diffusion in dynamically disordered systems. I. Definition and one dimensional case | Abraham Nitzan | 386 |
| 2009 | Dispersion-Corrected Møller-Plesset Second-Order Perturbation Theory | Robert A. DiStasio Jr. | 384 |
| 1996 | Computer Simulations of Dense Hard-Sphere Systems | Salvatore Torquato | 384 |
| 1982 | Exact time‐dependent wave packet propagation: Application to the photodissociation of methyl iodide | Eric Heller | 381 |
| 2003 | Oxygen adsorption on graphite and nanotubes | Roberto Car | 360 |
| 2011 | A New Approach to Decoherence and Momentum Rescaling in the Surface Hopping Algorithm. | Joseph Subotnik | 357 |
| 2014 | The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water | Robert A. DiStasio Jr. · Roberto Car | 354 |
| 2011 | All-Boron Analogues of Aromatic Hydrocarbons: B17– and B18– | Lai-Sheng Wang | 349 |
| 2013 | Microscopic theory of singlet exciton fission. I. General formulation | Timothy C Berkelbach | 336 |
| 1978 | Time dependent formulation of polyatomic photofragmentation: Application to H3+ | Eric Heller | 336 |
| 1981 | Theoretical model for enhanced photochemistry on rough surfaces. | Abraham Nitzan | 333 |
| 1999 | First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretation | Lai-Sheng Wang | 332 |
| 2008 | Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization. | Joseph Subotnik | 329 |
| 1979 | Semiclassical Gaussian basis set method for molecular vibrational wave functions | Eric Heller | 322 |
| 1981 | Finite thermodynamics of a Newton's law Carnot cycle. | Abraham Nitzan | 318 |
| 1990 | Enumeration of all compact conformations of copolymers with random sequence of links | Eugene I. Shakhnovich | 311 |
| 2022 | A deep potential model with long-range electrostatic interactions | Roberto Car | 308 |
| 1988 | Structure of sulfur clusters using simulated annealing: S2 to S13 | Roberto Car | 307 |
| 2004 | Structure of the NaxClx+1– (x = 1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy | Lai-Sheng Wang | 306 |
| 2002 | Structure and energetics of alkanethiol adsorption on the Au (111) surface | Andrew M. Rappe | 306 |
| 2002 | On the Electronic Structure and Chemical Bonding of B5– and B5 by Photoelectron Spectroscopy and Ab Initio Calculations | Lai-Sheng Wang | 298 |
| 1975 | Energy gap law for vibrational relaxation of a molecule in a dense medium | Abraham Nitzan | 281 |
| 1974 | Some features of vibrational relaxation of a diatomic molecule in a dense medium | Abraham Nitzan | 280 |
| 1999 | High Resolution Photoelectron Spectroscopy of C60– | Lai-Sheng Wang | 274 |
| 1993 | Semiclassical evaluation of non-adiabatic rates in condensed phases | Abraham Nitzan | 271 |
| 2000 | Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution | Sharon Hammes-Schiffer | 270 |
| 1999 | Fifth-order two-dimensional Raman spectra of are dominated by third-order cascades | Laura J. Kaufman | 268 |
| 1982 | Excited state geometry changes from preresonance Raman intensities: Isoprene and hexatriene | Eric Heller | 267 |
| 1981 | Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations. | Richard Stratt | 259 |
| 1974 | Fluctuations and transitions in chemically unstable systems: The analogy to phase transitions | Abraham Nitzan | 258 |
| 2018 | DeePCG: Constructing coarse-grained models via deep neural networks | Roberto Car | 257 |
| 1976 | Classical S‐matrix limit of wave packet dynamics | Eric Heller | 254 |
| 1992 | The short-time dynamics of molecular liquids: Instantaneous normal mode theory. | Richard Stratt | 252 |
| 1994 | Free energy landscape for protein folding kinetics: intermediates, traps, and multiple pathways in theory and lattice model simulations | Eugene I. Shakhnovich | 252 |
| 2005 | The vibrational predissociation spectra of the H5O2 +· RGn (RG = Ar, Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundelion. | Mark Johnson | 252 |
| 2013 | Can We Derive Tully’s Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but only with Decoherence | Joseph Subotnik | 250 |
| 2013 | Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem | Robert A. DiStasio Jr. | 245 |
| 2002 | Computer Generation of Dense Polydisperse Sphere Packings | Salvatore Torquato | 245 |
| 1987 | Generalized Gaussian wave packet dynamics | Eric Heller | 230 |
| 2014 | Microscopic theory of singlet exciton fission. III. Crystalline pentacene | Timothy C Berkelbach | 226 |
| 2010 | Exact nonadditive kinetic potentials for embedded density functional theory | Nandini Ananth | 225 |
| 1983 | Electronic properties of alkali trimers | Roberto Car | 222 |
| 1997 | Electronic Structure of Titanium Oxide Clusters: TiOy (y = 1-3) and (TiO2)n (n = 1-4) | Lai-Sheng Wang | 221 |
| 1980 | Intramolecular vibrational energy redistribution and the time evolution of molecular fluorescence. | Abraham Nitzan | 221 |
| 1988 | Two-Point Cluster Function for Continuum Percolation | Salvatore Torquato | 220 |
| 1980 | Molecular spectra, Fermi resonances, and classical motion | Eric Heller | 212 |
| 1999 | A Single-Bond Approach to Orientation-Dependent Interactions and its Implications for Water | Salvatore Torquato | 209 |
| 2004 | Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water | Roberto Car | 207 |
| 2016 | Observation and Characterization of the Smallest Borospherene, B28− and B28 | Lai-Sheng Wang | 205 |
| 1997 | Electronic absorption spectra of size-selected hydrated electron clusters, (H2O)n–, n=6- 50. | Mark Johnson | 204 |
| 1986 | Molecular Beam Photoelectron Spectroscopy and Femtosecond Intramolecular Dynamics of H2O+ and D2O+ | Lai-Sheng Wang | 203 |
| 1981 | Classical trajectory approach to photodissociation: The Wigner method | Eric Heller | 201 |
| 2020 | QMCPack: Recent Advances in Auxiliary Field and Real-Space Quantum Monte Carlo | Brenda Rubenstein | 198 |
| 2020 | QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo | Joonho Lee | 198 |
| 2003 | Quantification of Order in the Lennard-Jones System | Salvatore Torquato | 198 |
| 2001 | Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions. | William Jorgensen | 197 |
| 1999 | Multistate continuum theory for multiple charge transfer reactions in solution | Sharon Hammes-Schiffer | 194 |
| 2012 | How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence. | Joseph Subotnik | 193 |
| 1997 | A Study of the Structure and Bonding of Small Aluminum Oxide Clusters by Photoelectron Spectroscopy, AlxOy– (x = 1, 2, y = 1-5) | Lai-Sheng Wang | 192 |
| 2005 | Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60– Anions | Lai-Sheng Wang | 192 |
| 1994 | A nonequilibrium golden rule formula for electronic state populations in non-adiabatically coupled systems. | Abraham Nitzan | 192 |
| 2006 | Linear Scaling Density Fitting. | Joseph Subotnik | 192 |
| 2013 | Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes | Nandini Ananth | 191 |
| 1985 | Theory of Energy Transfer between molecules near solid state particles | Abraham Nitzan | 190 |
| 1997 | A Study of Nickel Monoxide (NiO), Nickel Dioxide (ONiO), and Ni-O2 Complex by Anion Photoelectron Spectroscopy | Lai-Sheng Wang | 188 |
| 1988 | On the ionization potential of small metal and dielectric particles | Abraham Nitzan | 187 |
| 1980 | Quantum intramolecular dynamics: Criteria for stochastic and nonstochastic flow | Eric Heller | 186 |
| 1977 | Dynamics of gas solid interactions: Model calculations of energy transfer and sticking. | Abraham Nitzan | 186 |
| 1985 | Microstructure of Two-Phase Random Media. V. The n-Point Matrix Probability Functions for Impenetrable Spheres | Salvatore Torquato | 186 |
| 2023 | Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond | Tianyu Zhu | 186 |
| 2004 | Icosahedral Gold Cage Clusters: M@Au12– (M = V, Nb, and Ta) | Lai-Sheng Wang | 185 |
| 2009 | The Initial and Final States of Electron and Energy Transfer Processes: Diabatization According to System-Solvent Interactions. | Joseph Subotnik | 185 |
| 2003 | A Rate Constant Expression for Charge Transfer through Fluctuating Bridge | Abraham Nitzan | 184 |
| 1977 | Phase space interpretation of semiclassical theory | Eric Heller | 182 |
| 1982 | Monte Carlo Simulation of n-Butane in Water. Conformational Evidence for the Hydrophobic Effect. | William Jorgensen | 180 |
| 2001 | Thermodynamic Implications of Confinement for a Water-Like Fluid | Salvatore Torquato | 176 |
| 2018 | Perspective: Basic Understanding of Condensed Phases of Matter Via Packing Models | Salvatore Torquato | 175 |
| 2013 | A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24− cluster | Lai-Sheng Wang | 174 |
| 2013 | Induced spin filtering in electron transmission through chiral molecular layers adsorbed on metals with strong spin-orbit coupling | Abraham Nitzan | 173 |
| 1983 | Microstructure of Two-Phase Random Media. III. The n-Point Matrix Probability Functions for Fully Penetrable Spheres | Salvatore Torquato | 173 |
| 2020 | Predicting Molecular Dipole Moments by Combining Atomic Partial Charges and Atomic Dipoles | Robert A. DiStasio Jr. | 172 |
| 2006 | A Near Linear Scaling Smooth Coupled Cluster Algorithm For Electronic Structure. | Joseph Subotnik | 171 |
| 2005 | Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | 170 |
| 1979 | On the quantum mechanical implications of classical ergodicity. | Richard Stratt | 169 |
| 2020 | On the origin of ground-state vacuum-field catalysis: Equilibrium consideration | Abraham Nitzan · Joseph Subotnik | 169 |
| 2009 | Phase diagram of Hertzian spheres | Angelo Cacciuto | 167 |
| 1996 | Precursor of the Iaq– charge-transfer-to-solvent (CTTS) bands in I– (H2O)n clusters | Mark Johnson | 167 |
| 2013 | UV spectroscopic characterization of an alkyl substituted Criegee intermediate CH3CHOO | Marsha I. Lester | 165 |
| 1992 | Simulations of solvation dynamics in simple polar solvents. | Abraham Nitzan | 164 |
| 2017 | Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities | Sharon Hammes-Schiffer | 164 |
| 2003 | Vibronic effects in off-resonance molecular wire conduction | Abraham Nitzan | 162 |
| 1999 | Comparison of surface hopping and mean field approaches for model proton transfer reactions | Sharon Hammes-Schiffer | 162 |
| 1989 | Relaxation dynamics following transitions of solvated electrons. | Abraham Nitzan | 161 |
| 1989 | Dynamics of radiation damping in nuclear magnetic resonance | Sharon Hammes-Schiffer | 161 |
| 2000 | Electronic Instability of Isolated SO42– and Its Solvation Stabilization | Lai-Sheng Wang | 160 |
| 1987 | Semiclassical quantization using classical perturbation theory: algebraic quantization of multidimensional systems | Gregory Sion Ezra | 160 |
| 1983 | Semiclassical quantization and extraction of eigenfunctions using arbitrary trajectories | Eric Heller | 159 |
| 2011 | Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. | Joseph Subotnik | 159 |
| 2007 | Semiclassical description of electronically nonadiabatic dynamics via the initial value representation | Nandini Ananth | 158 |
| 2016 | Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products | Marsha I. Lester | 158 |
| 2016 | Manganese-Centered Tubular Boron Cluster − MnB16−: A New Class of Transition-Metal Molecules with High Coordination | Lai-Sheng Wang | 157 |
| 2012 | A Photoelectron Spectroscopy and Ab Initio Study of B21–: Negatively Charged Boron Clusters Continue to Be Planar at 21 | Lai-Sheng Wang | 156 |
| 2001 | Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes | Sharon Hammes-Schiffer | 156 |
| 1983 | A time dependent wave packet approach to three‐dimensional gas–surface scattering | Eric Heller | 155 |
| 1994 | The short-time dynamics of solvation | Richard Stratt | 154 |
| 1988 | Generalized Gaussian wave packet dynamics, Schrödinger equation, and stationary phase approximation | Eric Heller | 154 |
| 2005 | Heat rectification in molecular junctions | Abraham Nitzan | 154 |
| 1991 | Electronic structure of small GaAs clusters | Lai-Sheng Wang | 152 |
| 2011 | Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus’ Golden-Rule Rate: The Decoherence Problem Cannot Be Ignored. | Joseph Subotnik | 151 |
| 1995 | Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events | Sharon Hammes-Schiffer | 151 |
| 1989 | Surface photochemistry. II. Wavelength dependences of photoinduced dissociation, desorption, and rearrangement of O2 on Pt(111) | Xiaoyang Zhu | 150 |
| 1978 | Stochastic classical trajectory approach to relaxation phenomena. II. | Abraham Nitzan | 148 |
| 2000 | Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions | Sharon Hammes-Schiffer | 147 |
| 1991 | Diffusion and Reaction in Heterogeneous Media: Pore Size Distribution, Relaxation Times, and Mean Survival Time | Salvatore Torquato | 147 |
| 2011 | Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods | Nandini Ananth | 146 |
| 2002 | CO on Pt (111) puzzle: A possible solution | Andrew M. Rappe | 146 |
| 2001 | Electronic Structure of Chromium Oxides, CrOn– and CrOn (n = 1-5) From Photoelectron Spectroscopy and Density Functional Theory Calculations | Lai-Sheng Wang | 145 |
| 1974 | Relaxation in simple quantum systems | Abraham Nitzan | 145 |
| 2000 | Direct fifth-order electronically nonresonant Raman scattering from at room temperature | Laura J. Kaufman | 142 |
| 2005 | A local correlation model that yields intrinsically smooth potential-energy surfaces. | Joseph Subotnik | 142 |
| 2014 | High-Resolution Photoelectron Imaging of Cold C60− Anions and Accurate Determination of the Electron Affinity of C60 | Lai-Sheng Wang | 141 |
| 2012 | Probing the Structures of Neutral Boron Clusters Using IR/VUV Two Color Ionization: B11, B16, and B17 | Lai-Sheng Wang | 139 |
| 1982 | The Nature of Dilute Solutions of Sodium Ion in Water, Methanol, and THF. | William Jorgensen | 139 |
| 2012 | Slow photoelectron velocity-map imaging spectroscopy of cold negative ions | Marissa Weichman | 138 |
| 2004 | Predissociation spectroscopy of the argon-solvated H5O2 + "Zundel" cation in the 1000 - 1900 cm-1 region. | Mark Johnson | 138 |
| 1988 | Dynamics and spectra of a solvated electron in water clusters | Abraham Nitzan | 137 |
| 1973 | Oscillations, multiple steady states and instabilities in illuminated systems | Abraham Nitzan | 135 |
| 1985 | EBK quantization of nonseparable systems: A Fourier transform method | Gregory Sion Ezra | 133 |
| 1998 | A Photoelectron Spectroscopic Study of Vanadium Oxide Anions: VOx– (x = 1-4) | Lai-Sheng Wang | 132 |
| 2011 | Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction. | Joseph Subotnik | 132 |
| 1984 | Bulk Properties of Two-Phase Disordered Media. I. Cluster Expansion for the Effective Dielectric Constant of Dispersions of Penetrable Spheres | Salvatore Torquato | 132 |
| 1999 | Electronic Structure and Chemical Bonding Between the First Row Transition Metals and C2: A Photoelectron Spectroscopy Study of MC2– (M = Sc, V, Cr, Mn, Fe, and Co) | Lai-Sheng Wang | 131 |
| 1971 | Optical selection studies of radiationless decay in an isolated large molecule | Abraham Nitzan | 131 |
| 2010 | Ghost Transmission: How large basis sets can make electron transport calculations worse. | Joseph Subotnik | 131 |
| 1988 | Diffusion-Controlled Reactions: Mathematical Formulation, Variational Principles, and Rigorous Bounds | Salvatore Torquato | 130 |
| 1988 | Photoelectron Spectroscopy of (CO2)n– Cluster with 2 n13 Cluster Size Dependence of the Core Molecular Ion | Mark Johnson | 129 |
| 1999 | Photodetachment of Free Hexahalogenometallate Doubly Charged Anions in the Gas Phase: [ML6]2–, (M = Re, Os, Ir, Pt; L = Cl and Br) | Lai-Sheng Wang | 128 |
| 2017 | Gaussian and plane-wave mixed density fitting for periodic systems | Timothy C Berkelbach | 128 |
| 2002 | Heating in current carrying molecular junctions | Abraham Nitzan | 128 |
| 1988 | Recombination of Br2– Photodissociated within Mass-Selected Ionic Clusters | Mark Johnson | 128 |
| 2015 | First-order derivative couplings between excited states from adiabatic TDDFT response theory. | Joseph Subotnik | 127 |
| 2005 | Fast localized orthonormal virtual orbitals that depend smoothly on nuclear coordinates. | Joseph Subotnik | 127 |
| 1981 | Can photochemistry be enhanced on rough surfaces? | Abraham Nitzan | 126 |
| 2011 | Analytical derivative couplings between configuration-interaction-singles states with built-in electron translation factors for translational invariance. | Joseph Subotnik | 125 |
| 2018 | Perspective: How to Understand Electronic Friction? | Joseph Subotnik | 125 |
| 1990 | Local Volume Fraction Fluctuations in Heterogeneous Media | Salvatore Torquato | 123 |
| 1987 | Classical and semiclassical mechanics of strongly resonant systems: A Fourier transform approach | Gregory Sion Ezra | 122 |
| 2000 | Optimization of quantum Monte Carlo wave functions using analytical energy derivatives | Andrew M. Rappe | 122 |
| 2006 | Dual-Basis Second-Order Møller-Plesset Perturbation Theory: A Reduced Cost Reference for Correlation Calculations | Robert A. DiStasio Jr. | 121 |
| 1999 | Infrared characterization of the negatively charged water clusters, (H2O)n–, 5 n 11: Evidence for linear structures | Mark Johnson | 121 |
| 2005 | Photoelectron Spectroscopy and Ab Initio Study of the Doubly-Antiaromatic B62– Dianion in the LiB6– Cluster | Lai-Sheng Wang | 120 |
| 1983 | Non Markoffian theory of activated rate processes I. Formalism. | Abraham Nitzan | 120 |
| 2011 | Communication: Configuration Interaction Singles Has a Large Systematic Bias Against Charge-Transfer States. | Joseph Subotnik | 120 |
| 1986 | Photoelectron Spectroscopy and Infrared Femtosecond Intramolecular Dynamics of C2H2+ and C2D2+ | Lai-Sheng Wang | 119 |
| 2008 | Low-Lying Isomers of the B9– Boron Cluster: the Planar Molecular Wheel versus Three-Dimensional Structures | Lai-Sheng Wang | 118 |
| 1981 | Multidimensional wave functions from classical trajectories | Eric Heller | 118 |
| 1991 | Born Oppenheim dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters. | Abraham Nitzan | 118 |
| 2013 | Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties | Joseph Subotnik | 118 |
| 2020 | Development of nuclear basis sets for multicomponent quantum chemistry methods | Sharon Hammes-Schiffer | 118 |
| 1995 | Photoelectron Spectroscopy of FeO– and FeO2–: Observation of Low-Spin Excited States of FeO and Determination of the Electron Affinity of FeO2 | Lai-Sheng Wang | 117 |
| 1991 | Reply to Comment on: Semiclassical time evolution without root searches: Comments and perspective | Eric Heller | 117 |
| 1983 | Radiationless transitions in a new light | Eric Heller | 117 |
| 2003 | Rectification of laser-induced electronic transport through molecules | Abraham Nitzan | 117 |
| 2006 | Optical properties of current carrying molecular wires | Abraham Nitzan | 117 |
| 1999 | An infrared study of the competition between hydrogen-bond networking and ionic solvation: Halide-dependent distortions of the water trimer in the X–(H2O)3, (X=Cl, Br, I) systems | Mark Johnson | 117 |
| 2016 | Transport, Geometrical and Topological Properties of Stealthy Disordered Hyperuniform Two-Phase Systems | Salvatore Torquato | 115 |
| 1983 | Impey RW and Klein ML | William Jorgensen | 115 |
| 2000 | Probing the Electronic Structure of Iron Clusters Using Photoelectron Spectroscopy | Lai-Sheng Wang | 114 |
| 2010 | Isomer Identification and Resolution in Small Gold Clusters | Lai-Sheng Wang | 113 |
| 1993 | Limited Effects of Polarization for Cl-(H2O)n and Na+(H2O)n Clusters. | William Jorgensen | 113 |
| 2005 | Chemisorption Sites of CO on Small Gold Clusters and Transitions from Chemisorption to Physisorption | Lai-Sheng Wang | 112 |
| 1998 | Al3Ox (x = 0-5) Clusters: Sequential Oxidation, Metal-to-Oxide Transformation, and Photo-isomerization | Lai-Sheng Wang | 112 |
| 2008 | Advances in mechanical detection of magnetic resonance | John A. Marohn | 112 |
| 2003 | Monte Carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted rotations and a Gaussian bias. | William Jorgensen | 112 |
| 1984 | Comparisons of classical and quantum dynamics for initially localized states | Eric Heller | 111 |
| 2000 | Exploring the OH+ CO reaction coordinate via infrared spectroscopy of the OH–CO reactant complex | Marsha I. Lester | 111 |
| 2011 | Decoherence and surface hopping: "When can averaging over initial conditions help capture the effects of wave packet separation?" | Joseph Subotnik | 111 |
| 2002 | Photodetachment and Theoretical Study of Free and Water-Solvated Nitrate Anions, NO3–(H2O)n (n = 0-6) | Lai-Sheng Wang | 110 |
| 1991 | Transport and turnstiles in multidimensional Hamiltonian mappings for unimolecular fragmentation: Application to van der Waals predissociation | Gregory Sion Ezra | 108 |
| 2019 | Galerkin approximation of dynamical quantities using trajectory data | Erik Thiede | 107 |
| 1986 | A theory of percolation in liquids. | Richard Stratt | 106 |
| 2003 | Structural and Electronic Properties of Small Titanium Clusters: An Anion Photoelectron Spectroscopy and Density Functional Study | Lai-Sheng Wang | 106 |
| 2019 | 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 | Joonho Lee | 106 |
| 1988 | Photochemistry of Hydrated Electron Clusters (H2O)n–, (15n40) at 1064 nm: Size Dependent Competition between Photo-fragmentation and Photodetachment | Mark Johnson | 105 |
| 1990 | Instantaneous normal mode analysis as a probe of cluster dynamics. | Richard Stratt | 103 |
| 2002 | Electronic Structure and Chemical Bonding of Divanadium Oxide Clusters (V2Ox, x = 3-7) from Anion Photoelectron Spectroscopy | Lai-Sheng Wang | 103 |
| 1998 | Temperature dependence of the folding rate in a simple protein model: search for a “glass” transition | Eugene I. Shakhnovich | 103 |
| 2010 | Augmented Ehrefenst Dynamics Yields a Rate for Surface Hopping. | Joseph Subotnik | 103 |
| 1992 | Laser-induced interaction of ammonia with GaAs(100). I. Dissociation and nitridation | Xiaoyang Zhu | 102 |
| 1997 | Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | 102 |
| 1986 | Nonadiabatic interactions in the photodissociation of ICN | Gregory Sion Ezra | 101 |
| 2014 | Facilitation of Interfacial Dynamics in Entangled Polymer Films | Zahra Fakhraai | 101 |
| 2002 | Statistical Mechanical Models with Effective Potentials: Definitions, Applications, and Thermodynamic Consequences | Salvatore Torquato | 101 |
| 1990 | Liquid theory for band structure in a liquid. II. p-orbitals and phonons. | Richard Stratt | 100 |
| 2012 | Density and Birefringence of a Highly Stable α,α,β-trisnaphthylbenzene Glass | Zahra Fakhraai | 99 |
| 1997 | Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems | Sharon Hammes-Schiffer | 99 |
| 2015 | Electrospray Photoelectron Spectroscopy: From Multiply-Charged Anions to Ultracold Anions | Lai-Sheng Wang | 98 |
| 2008 | Photoelectron Spectroscopy of Anions at 118.2 nm: Observation of High Electron Binding Energies in Superhalogens MCl4– (M = Sc, Y, La) | Lai-Sheng Wang | 98 |
| 1996 | Vibronic effects in the photon energy-dependent photoelectron spectra of the CH3CN– dipole-bound anion | Mark Johnson | 98 |
| 1998 | Vibrational predissociation spectroscopy of the (H2O)6–Arm clusters | Mark Johnson | 98 |
| 2021 | Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition | Diptarka Hait · Joonho Lee | 97 |
| 1993 | Ground state of random copolymers and the discrete random energy model | Eugene I. Shakhnovich | 97 |
| 2016 | Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products | Marsha I. Lester | 97 |
| 2001 | Hydration of a structured excess charge distribution: Infrared spectroscopy of the O2– (H2O)n, (1n5) clusters | Mark Johnson | 97 |
| 2011 | Valence Isoelectronic Substitution in the B8– and B9– Molecular Wheels by an Al Dopant Atom: Umbrella-like Structures of AlB7– and AlB8– | Lai-Sheng Wang | 96 |
| 1998 | Folding and misfolding of designed proteinlike chains with mutations | Eugene I. Shakhnovich | 96 |
| 2006 | Direct imaging of repulsive and attractive colloidal glasses | Laura J. Kaufman | 95 |
| 1992 | A perturbation theory guide to open‐shell complexes: OH–Ar (X 2Π) | Marsha I. Lester | 95 |
| 1986 | Dynamical effects in the vibrational predissociation of ICl–rare gas complexes | Marsha I. Lester | 95 |
| 2014 | The role of particle shape in active depletion | Angelo Cacciuto | 94 |
| 2010 | Exact quantum statistics for electronically nonadiabatic systems using continuous path variables | Nandini Ananth | 94 |
| 2009 | Microcanonical rates, gap times, and phase space dividing surfaces | Gregory Sion Ezra | 93 |
| 1987 | Optical–optical double resonance of the ICl–Ne complex: Binding energies in the E(0+), A(3Π1), and X(1Σ+) states | Marsha I. Lester | 93 |
| 2015 | Surface hopping, transition state theory and decoherence II: Thermal rate constants and detailed balance. | Joseph Subotnik | 93 |
| 2008 | Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions | Sharon Hammes-Schiffer | 93 |
| 1993 | Chord-Length and Free-Path Distribution Functions in Many-Body Systems | Salvatore Torquato | 93 |
| 1994 | Liquid theory for the instantaneous normal modes of a liquid. | Richard Stratt | 92 |
| 1995 | Solvation dynamics in dielectric solvents with restricted rotations: Polyethers | Abraham Nitzan | 92 |
| 2021 | Nuclear-electronic orbital methods: Foundations and prospects | Sharon Hammes-Schiffer | 92 |
| 2020 | The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites | Ou Chen | 91 |
| 2006 | Gold as Hydrogen. Structural and Electronic Properties and Chemical Bonding in Si3Au3+/0/- and Comparisons to Si3H3+/0/- | Lai-Sheng Wang | 91 |
| 1984 | Non Markoffian theory of activated rate processes IV. The double well model | Abraham Nitzan | 91 |
| 1986 | Bulk Properties of Two-Phase Disordered Media. III. New Bounds on the Effective Conductivity of Dispersions of Penetrable Spheres | Salvatore Torquato | 91 |
| 2005 | Ultrafast table-top laser pump - x-ray probe measurement of solvated Fe(CN)64- | Christoph Rose-Petruck | 90 |
| 2002 | On the electrostatic potential profile in biased molecular wires | Abraham Nitzan | 90 |
| 2016 | Long-Range Correlated Dynamics in Ultra-thin Molecular Glass Films | Zahra Fakhraai | 89 |
| 1990 | Quantum dynamical calculations for the vibrational predissociation of the He–ICl complex: Product rotational distribution | Marsha I. Lester | 89 |
| 2000 | Nonequilibrium Hard-Disk Packings with Controlled Orientational Order | Salvatore Torquato | 89 |
| 1988 | Porosity for the Penetrable-Concentric-Shell Model of Two-Phase Disordered Media: Computer-Simulation Results | Salvatore Torquato | 89 |
| 1990 | Photoelectron Spectroscopy and Electronic Structure of Clusters of the Group V Elements. II. Tetramers: Strong Jahn-Teller Coupling in the Tetrahedral 2E Ground States of P4+, As4+, and Sb4+ | Lai-Sheng Wang | 88 |
| 1988 | CH2I2 photodissociation: Dynamical modeling | Eric Heller | 88 |
| 1983 | Microstructure of Two-Phase Random Media. II. The Mayer-Montroll and Kirkwood-Salsburg Hierarchies | Salvatore Torquato | 88 |
| 2002 | Conduction in molecular junctions: Inelastic effects | Abraham Nitzan | 87 |
| 1992 | Stimulated emission pumping of intermolecular vibrations in OH–Ar(X 2Π) | Marsha I. Lester | 87 |
| 1992 | Diffusion of Finite-Sized Brownian Particles in Porous Media | Salvatore Torquato | 87 |
| 1988 | Hybrid mechanics: A combination of classical and quantum mechanics | Eric Heller | 86 |
| 2003 | Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions | Sharon Hammes-Schiffer | 86 |
| 1984 | Fourier transform methods for calculating action variables and semiclassical eigenvalues for coupled oscillator systems | Eric Heller | 85 |
| 1994 | Semiclassical calculation and analysis of dynamical systems with mixed phase space | Eric Heller | 85 |
| 2009 | Raman scattering in current carrying molecular junctions | Abraham Nitzan | 85 |
| 1988 | Pair-Connectedness and Mean Cluster Size for Continuum-Percolation Models: Computer-Simulation Results | Salvatore Torquato | 85 |
| 2012 | Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics | Timothy C Berkelbach | 84 |
| 2012 | Reduced density matrix hybrid approach: Application to electronic energy transfer | Timothy C Berkelbach | 84 |
| 2017 | Exploring the Broadening and the Existence of Two Glass Transitions Due to Competing Interfacial Effects in Thin, Supported Polymer Films | Zahra Fakhraai | 84 |
| 2005 | Investigation of isotope effects with the nuclear-electronic orbital approach | Sharon Hammes-Schiffer | 84 |
| 2012 | Effect of Dimensionality on the Continuum Percolation of Overlapping Hyperspheres and Hypercubes: II. Simulation Results and Analyses | Salvatore Torquato | 84 |
| 2007 | Configurational Entropy of Binary Hard-Disk Glasses: Nonexistence of an Ideal Glass Transition | Salvatore Torquato | 84 |
| 2004 | An efficient method for calculating maxima of homogenous functions of orthogonal matrices. Applications to localized occupied orbitals. | Joseph Subotnik | 83 |
| 2021 | Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption | Abraham Nitzan · Joseph Subotnik | 82 |
| 2005 | Vibrational predissociation spectroscopy of the (H2O)6-21 - clusters in the OH stretching region: Evolution of the excess electron binding signature into the intermediate cluster size regime | Mark Johnson | 82 |
| 2021 | Full-frequency GW without frequency | Timothy C Berkelbach | 81 |
| 2008 | The Limits of Local Correlation Theory: Electronic Delocalization and Chemically Smooth Potential Energy Surfaces. | Joseph Subotnik | 81 |
| 2007 | Infrared Multiple Photon Dissociation of the Hydrated Electron Clusters (H2O)15-50 - | Mark Johnson | 81 |
| 1990 | New insight into experimental probes of cluster melting. | Richard Stratt | 80 |
| 2015 | Extending the applicability of Redfield theories into highly non-Markovian regimes | Timothy C Berkelbach | 80 |
| 2018 | Electronic spectroscopy of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis | Marsha I. Lester | 80 |
| 1996 | Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions | Sharon Hammes-Schiffer | 80 |
| 2017 | Extending the Range and Physical Accuracy of Coarse-Grained Models: Order Parameter Dependent Interactions | Jaehyeok Jin | 80 |
| 1983 | Complex time dependent wave packet technique for thermal equilibrium systems: Electronic spectra | Eric Heller | 79 |
| 1990 | Theoretical studies of the spectroscopy of excess electrons in water clusters. | Abraham Nitzan | 79 |
| 1980 | Random coupling models for intramolecular dynamics I. Mathematical approach. | Abraham Nitzan | 79 |
| 1995 | Time-delayed two-color photoelectron spectra of aniline, 2-aminopyridine, and 3-aminopyridine: snapshots of the nonadiabatic curve crossings. | Peter Weber | 78 |
| 1989 | Dynamics of excess electron migration, solvation and spectra in polar molecular clusters. | Abraham Nitzan | 78 |
| 2001 | Steady state quantum mechanics of thermally relaxing systems | Abraham Nitzan | 78 |
| 1972 | Intramolecular non radiative transitions in the "non Condon" scheme | Abraham Nitzan | 78 |
The 300 most cited of 1,103 works; the other 803 are not listed. Citations as counted, before any journal weight: 937 of these 1,103 works carry a count, and a work with no count is unknown, never a zero.