Publications
] . Fascin and α-Actinin-bundled Networks Contain Intrinsic Structural Features That Drive Protein Sorting. Current Biology. 2016 ;26(20):2697–2706.
. When Physics Takes Over: BAR Proteins and Membrane Curvature. Trends Cell Biol. 2015 .
. Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX). The Journal of Physical Chemistry A. 2000 ;104:11384-11389.
. Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX. The Journal of Physical Chemistry B. 2000 ;104:1009-1013.
. A Feynman Path Centroid Dynamics Approach for the Computation of Time Correlation Functions Involving Nonlinear Operators. The Journal of Chemical Physics. 2000 ;113:919-929.
. The Mechanism of Hydrated Proton Transport in Water. Journal of the American Chemical Society. 2000 ;122:12027-12028.
. Quantum Molecular Dynamics and Spectral Simulation of a Boron Impurity in Solid Para-hydrogen. The Journal of Chemical Physics. 2000 ;113:9079-9089.
. The Quantum Vibrational Dynamics of Cl[sup -](H[sub 2]O)[sub n] Clusters. The Journal of Chemical Physics. 2000 ;113:5171-5178.
. A Relationship between Centroid Dynamics and Path Integral Quantum Transition State Theory. The Journal of Chemical Physics. 2000 ;112:8747-8757.
. Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 2. Optical Spectra. The Journal of Physical Chemistry A. 2000 ;104:6485-6494.
. Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 1. Charge Transfer Reactions. The Journal of Physical Chemistry A. 2000 ;104:6470-6484.
. Self-consistent Harmonic Theory of Solvation in Glassy Systems: Classical Solvation. The Journal of Chemical Physics. 2000 ;112:3267-3279.
. Self-consistent Harmonic Theory of Solvation in Glassy Systems: Quantum Solvation. The Journal of Chemical Physics. 2000 ;112:3280-3284.
. Classical and Quantum Simulation of Electron Transfer Through a Polypeptide. The Journal of Physical Chemistry B. 1999 ;103:7367-7382.
. The Computer Simulation of Proton Transport in Water. The Journal of Chemical Physics. 1999 ;111:9361-9381.
. A Derivation of Centroid Molecular Dynamics and Other Approximate Time Evolution Methods for Path Integral Centroid Variables. The Journal of Chemical Physics. 1999 ;111:2371-2384.
. Electrochemical Bond-Breaking Reactions: A Comparison of Large Scale Simulation Results with Analytical Theory. The Journal of Physical Chemistry B. 1999 ;103:3442-3448.
. Extension of Path Integral Quantum Transition State Theory to the Case of Nonadiabatic Activated Dynamics. The Journal of Chemical Physics. 1999 ;111:2869-2877.
. On the Feynman Path Centroid Density for Bose-Einstein and Fermi-Dirac Statistics. The Journal of Chemical Physics. 1999 ;110:3647-3652.
. Feynman Path Centroid Dynamics for Fermi–Dirac Statistics. The Journal of Chemical Physics. 1999 ;111:5303-5305.
. A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials. The Journal of Physical Chemistry A. 1999 ;103:9527-9538.
. Path Integral Centroid Variables and the Formulation of their Exact Real Time Dynamics. The Journal of Chemical Physics. 1999 ;111:2357-2370.
. A Perturbation Theory for Solvation Thermodynamics: Dipolar–quadrupolar Liquids. The Journal of Chemical Physics. 1999 ;111:3630-3638.
. Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water. The Journal of Physical Chemistry A. 1999 ;103:10289-10293.
. Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter: Solid p-H2/Li and p-H2/B. The Journal of Physical Chemistry A. 1999 ;103:9512-9520.
. A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability. The Journal of Physical Chemistry A. 1999 ;103:10981-10992.
. The Computer Simulation of Correlated Electron Transfer Across the Electrode/Electrolyte Interface Involving Multiple Redox Species. The Journal of Chemical Physics. 1998 ;109:4569-4575.
. Exact Exchange in ab initio Molecular Dynamics: An Efficient Plane-wave based Algorithm. The Journal of Chemical Physics. 1998 ;108:4697-4700.
. Isotope Effects in Electron Transfer across the Electrode-Electrolyte Interface: A Measure of Solvent Mode Quantization. The Journal of Physical Chemistry B. 1998 ;102:8563-8568.
. Lithium Impurity Recombination in Solid Para-hydrogen: A Path Integral Quantum Transition State Theory Study. The Journal of Chemical Physics. 1998 ;108:4098-4106.
. Multistate Empirical Valence Bond Model for Proton Transport in Water. The Journal of Physical Chemistry B. 1998 ;102:5547-5551.
. Proton Transfer in the Enzyme Carbonic Anhydrase: An ab Initio Study. Journal of the American Chemical Society. 1998 ;120:4006-4014.
. The Semiclassical Calculation of Nonadiabatic Tunneling Rates. The Journal of Chemical Physics. 1998 ;108:1055-1062.
. A Three-dimensional Potential Energy Surface for Dissociative Adsorption and Associative Desorption at Metal Electrodes. The Journal of Chemical Physics. 1998 ;109:1991-2001.
. Classical and Quantum Transition State Theory for the Diffusion of Helium in Silica Sodalite. The Journal of Physical Chemistry B. 1997 ;101:491-503.
. A First-Principles Simulation of the Semiconductor/Water Interface. The Journal of Chemical Physics. 1997 ;106:2811-2818.
. Potential Energy Surfaces for Chemical Reactions: An Analytical Representation from Coarse Grained Data with an Application to Proton Transfer in Water. The Journal of Physical Chemistry B. 1997 ;101:4544-4552.
. Quantum Effects and the Excess Proton in Water. The Journal of Chemical Physics. 1997 ;107:7428-7432.
. A Quantum Model for Water: Equilibrium and Dynamical Properties. The Journal of Chemical Physics. 1997 ;106:2400-2410.
. Simple Reversible Molecular Dynamics Algorithms for Nos[e-acute]–Hoover Chain Dynamics. The Journal of Chemical Physics. 1997 ;107:9514-9526.
. A Theory for Electron Transfer across the Electrode/Electrolyte Interface Involving more than One Redox Ion. The Journal of Chemical Physics. 1997 ;107:8940-8954.
. A Unified Framework for Quantum Activated Rate Processes. II. The Nonadiabatic Limit. The Journal of Chemical Physics. 1997 ;106:1769-1779.
. Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions. The Journal of Physical Chemistry. 1996 ;100:10746-10753.
. A Novel Method for Simulating Quantum Dissipative Systems. The Journal of Chemical Physics. 1996 ;104:4189-4197.
. The Quantum Dynamics of an Excess Proton in Water. The Journal of Chemical Physics. 1996 ;104:2056-2069.
. Semiclassical Approximations to Quantum Dynamical Time Correlation Functions. The Journal of Chemical Physics. 1996 ;104:273-285.
. A Theory for Adiabatic Electron Transfer Processes across the Semiconductor/Electrolyte Interface. The Journal of Chemical Physics. 1996 ;104:6168-6183.
. Transition State Dynamics and Relaxation Processes in Solutions: A Frontier of Physical Chemistry. The Journal of Physical Chemistry. 1996 ;100:13034-13049.
. A Unified Framework for Quantum Activated Rate Processes. I. General Theory. The Journal of Chemical Physics. 1996 ;105:6856-6870.
. Calculation of Solvent Free Energies for Heterogeneous Electron Transfer at the Water–metal Interface: Classical Versus Quantum Behavior. The Journal of Chemical Physics. 1995 ;102:529-539.
. The Computation of Electron Transfer Rates: The Nonadiabatic Instanton Solution. The Journal of Chemical Physics. 1995 ;103:1391-1399.
. Effect of Solvent on Semiconductor Surface Electronic States: A First-principles Study. The Journal of Chemical Physics. 1995 ;103:7569-7575.
. On the Feynman Path Centroid Density as a Phase Space Distribution in Quantum Statistical Mechanics. The Journal of Chemical Physics. 1995 ;103:5018-5026.
. Modeling Physical Systems by Effective Harmonic Oscillators: The Optimized Quadratic Approximation. The Journal of Chemical Physics. 1995 ;102:3337-3348.
. Reaction-Coordinate-Dependent Friction in Classical Activated Barrier Crossing Dynamics: When it Matters and When it Doesn't. The Journal of Chemical Physics. 1995 ;103:10176-10182.
. A Theory for Time Correlation Functions in Liquids. The Journal of Chemical Physics. 1995 ;103:4211-4220.
. DA Theory for the Activated Barrier Crossing Rate Constant in Systems Influenced by Space and Time Dependent Friction. The Journal of Chemical Physics. 1994 ;101:7811-7822.
. First-principles Molecular Dynamics Study of Surface Vibrations and Vibrational Mode Coupling on the H/Si(111)1 x 1 Surface. The Journal of Chemical Physics. 1994 ;101:1734-1737.
. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. V. Quantum Instantaneous Normal Mode Theory of Liquids. The Journal of Chemical Physics. 1994 ;101:6184-6192.
. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. I. Equilibrium Properties. The Journal of Chemical Physics. 1994 ;100:5093-5105.
. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. II. Dynamical Properties. The Journal of Chemical Physics. 1994 ;100:5106-5117.
. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. IV. Algorithms for Centroid Molecular Dynamics. The Journal of Chemical Physics. 1994 ;101:6168-6183.
. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. III. Phase Space Formalism and Analysis of Centroid Molecular Dynamics. The Journal of Chemical Physics. 1994 ;101:6157-6167.
. A Path Integral Study of Electronic Polarization and Nonlinear Coupling Effects in Condensed Phase Proton Transfer Reactions. The Journal of Chemical Physics. 1994 ;100:3039-3047.
. Vibrational Energy Relaxation Dynamics of C–H Stretching Modes on the Hydrogen-terminated H/C(111)1 x 1 Surface. The Journal of Chemical Physics. 1994 ;100:3247-3251.
. A Computer Simulation Study of Free Energy Curves in Heterogeneous Electron Transfer. The Journal of Physical Chemistry. 1993 ;97:7388-7391.
. The Dependence of the Potential of Mean Force on the Solvent Friction: Consequences for Condensed Phase activated Rate Theories. The Journal of Chemical Physics. 1993 ;99:8005-8008.
. Feynman Path Integral Formulation of Quantum Mechanical Transition-state Theory. The Journal of Physical Chemistry. 1993 ;97:8365-8377.
. Integral Equation Calculation of Solvent Activation Free Energies for Electron- and Proton-transfer Reactions. The Journal of Physical Chemistry. 1993 ;97:11253-11257.
. Manifestations of Spatially Dependent Friction in Classical Activated Rate Processes. The Journal of Chemical Physics. 1993 ;98:4082-4097.
. Nature of Lithium Trapping Sites in the Quantum Solids Para-hydrogen and Ortho-deuterium. The Journal of Chemical Physics. 1993 ;99:9013-9020.
. A New Perspective on Quantum Time Correlation Functions. The Journal of Chemical Physics. 1993 ;99:10070-10073.
. Path Integral Calculation of Hydrogen Diffusion Rates on Metal Surfaces. The Journal of Chemical Physics. 1993 ;98:7451-7458.
. A Computer Simulation Method for Studying the Ablation of Polymer Surfaces by Ultraviolet Laser Radiation. Journal of Applied Physics. 1992 ;71:1415-1420.
. Critical Comparison of Approximate and Accurate Quantum-mechanical Calculations of Rate Constants for a Model Activated Reaction in Solution. The Journal of Chemical Physics. 1992 ;97:7392-7404.
. Nonlinear Vibrational Dynamics of a Neon Atom in Fullerene (C60). The Journal of Physical Chemistry. 1992 ;96:7864-7869.
. A Partial Averaging Strategy for Low Temperature Fourier Path Integral Monte Carlo Calculations. The Journal of Chemical Physics. 1992 ;97:4205-4214.
. A Path integral Einstein Model for Characterizing the Equilibrium States of Low Temperature Solids. The Journal of Chemical Physics. 1992 ;96:5340-5353.
. Studies on the Influence of Nonlinearity in Classical Activated Rate Processes. The Journal of Chemical Physics. 1992 ;96:5460-5470.
. A Theory for Treating Spatially-dependent Friction in Classical Activated Rate Processes. The Journal of Chemical Physics. 1992 ;97:5908-5910.
. An Effective Barrier Model for Describing Quantum Mechanical Activated Rate Processes in Condensed Phases. The Journal of Chemical Physics. 1991 ;94:7342-7352.
. Feynman Path Integral Approach for Studying Intramolecular Effects in Proton-transfer Reactions. The Journal of Physical Chemistry. 1991 ;95:10425-10431.
. On the Use of Feynman–Hibbs Effective Potentials to Calculate Quantum Mechanical Free Energies of Activation. The Journal of Chemical Physics. 1991 ;94:4095-4096.
. Infrared Laser-induced Chaos and Conformational Disorder in a Model Polymer Crystal: Melting vs Ablation. The Journal of Chemical Physics. 1990 ;93:6081-6091.
. Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections. The Journal of Chemical Physics. 1989 ;91:7749-7760.
. Time Correlation Function and Path Integral Analysis of Quantum Rate Constants. The Journal of Physical Chemistry. 1989 ;93:7009-7015.
. An Effective Golden Rule Decay Rate Expression for Quasidissipative IVR Processes. The Journal of Chemical Physics. 1988 ;88:5547-5552.
. Quasidissipative Intramolecular Dynamics: An Adiabatically Reduced Coupled Equations Approach. The Journal of Chemical Physics. 1987 ;87:5272-5279.
. Adiabatically Reduced Coupled Equations for Intramolecular Dynamics Calculations. The Journal of Chemical Physics. 1986 ;84:2254-2261.
. Semiclassical Dressed State Theory for the Vibrational Excitation of a Morse Oscillator by Radiation. The Journal of Physical Chemistry. 1985 ;89:2208-2213.
. Semiclassical Theory of Fermi Resonance between Stretching and Bending Modes in Polyatomic Molecules. The Journal of Chemical Physics. 1985 ;82:4064-4072.