Journal

The Journal of Physical Chemistry B

ISSN 1520-5207 · American Chemical Society

OpenAlex S185621672

Published here

212 counted works of 212 linked

YearTitleAcademicsSources
2026 Assessing the Martini Force Field for Modeling Polyolefin Nanoplastics near Lipid Membranes Wenlin Zhang OA GS
2026 Uncovering the Subtleties of Solvation and Speciation of Organic Halide Salts in Organic Solvents John A. Marohn GS
2025 Effects of Nanoplastics on Lipid Membranes and Vice Versa: Insights from All-Atom Molecular Dynamics Simulations Wenlin Zhang OA GS
2025 Electrostatic Work Causes Unexpected Reactivity in Ionic Photoredox Catalysts in Low Dielectric Constant Solvents Robert Knowles CV OA GS
2025 Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water Jarad Mason OA GS
2025 Tribute to Professor Mark Ediger Zahra Fakhraai OA GS
2025 When B2 is not enough: Investigating simple metrics to assess phase behavior of intrinsically disordered proteins William M. Jacobs CV OA
2024 A Tribute to Gregory A. Voth Jaehyeok Jin CV OA GS
2024 Bidirectional energy flow in the photosystem II supercomplex Eric Arsenault GS
2024 Characterizing rotational dynamics and heterogeneity via single-molecule intensity measurements Laura J. Kaufman GS
2024 Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained Models Jaehyeok Jin CV OA GS
2024 Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions Jaehyeok Jin CV OA GS
2024 Similarity Metrics for Sub-Cellular Analysis of FRET Microscopy Videos Caitlin Davis GS
2024 Thermal Stability and Photostability of Highly Confined Molecular Nanocomposites Zahra Fakhraai OA GS
2023 Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy E. Chui-Ying Yan; Sharon Hammes-Schiffer CV OA
2023 Direct Measurement of Polymer-Chain-End-to-End Distances by Using RAFT Chain Transfer Agent as the FRET Acceptor Wenlin Zhang OA GS
2023 Ensemble reweighting using cryo-EM particle images Erik Thiede GS
2023 Generalizable Synthesis of Highly Fluorinated Ionic Liquids Jarad Mason CV OA GS
2023 Molecular Rotations, Multi-Scale Order, Hyperuniformity and Signatures of Metastability During the Compression/Decompression Cycles of Amorphous Ices Salvatore Torquato CV OA
2023 OpenMSCG: A Software Tool for Bottom-up Coarse-graining Jaehyeok Jin CV OA GS
2023 Spatiotemporal heterogeneity of de novo lipogenesis in fixed and living single-cells Caitlin Davis GS
2022 Molecular Driving Force for Facet Selectivity of Sequence-Defined Amphiphilic Peptoids at Au–Water Interfaces Xin Qi GS
2022 Transbilayer Coupling of Lipids in Cells Investigated by Imaging Fluorescence Correlation Spectroscopy Barbara A. Baird CV OA GS
2022 Understanding Relationships Between Free Volume and Oxygen Absorption in Ionic Liquids Jarad Mason CV OA GS
2021 A Simple New Way To Account for Free Volume in Glassy Dynamics: Model-Free Estimation of the Close-Packed Volume from PVT Data Jane E. G. Lipson GS
2021 Cellular sticking can strongly reduce complex binding by speeding dissociation Caitlin Davis GS
2021 Computing proton-coupled redox potentials of fluorotyrosines in a protein environment Sharon Hammes-Schiffer CV
2021 Investigation of the pKa of the nucleophilic O2· of the hairpin ribozyme Sharon Hammes-Schiffer CV
2021 Kinetic Frustration Effects on Dense Two-Dimensional Packings of Convex Particles and Their Structural Characteristics Salvatore Torquato CV OA
2021 Probing ligand effects on the ultrafast dynamics of copper complexes via midinfrared pump–probe and 2DIR spectroscopies Neil C. Tomson GS
2021 Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings Sharon Hammes-Schiffer; E. Chui-Ying Yan CV OA
2020 A unified de novo approach for predicting the structures of ordered and disordered proteins E. James Petersson GS
2020 Energy, work, entropy and heat balance in Marcus molecular junctions Abraham Nitzan CV OA
2020 Insulin dissociates by diverse mechanisms of coupled unfolding and unbinding Erik Thiede GS
2020 Integrated variational approach to conformational dynamics: A robust strategy for identifying eigenfunctions of dynamical operators Erik Thiede GS
2020 Rosetta machine learning models accurately classify positional effects of thioamides on proteolysis E. James Petersson GS
2019 Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor. William Jorgensen CV OA
2019 A Novel Method to Measure the Effective Change of the Interfacial Energy due to Kinetic Self-Assembly of Amyloid Fibrils Zahra Fakhraai OA GS
2019 Chiral Inversion of Amino Acids in Anti-Parallel β-sheets Probed by Vibrational Sum Frequency Generation Spectroscopy E. Chui-Ying Yan CV OA
2019 Electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor: A multireference electronic structure study Sharon Hammes-Schiffer CV
2019 Exploring the Importance of Surface Diffusion in Stability of Vapor Deposited Organic Glasses Zahra Fakhraai; Patrick J. Walsh CV OA GS
2019 Identifying Polymorphs of Amyloid-β (1–40) Fibrils Using High-Resolution Atomic Force Microscopy Zahra Fakhraai OA GS
2019 Simple and Efficient Theoretical Approach To Compute 2D Optical Spectra Joseph Subotnik CV GS
2019 Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase. William Jorgensen CV OA
2018 Accurate protein-folding transition-path statistics from a simple free-energy landscape William M. Jacobs CV OA
2018 Cell volume controls protein stability and compactness of the unfolded state Caitlin Davis GS
2018 Computation of a Theoretical Membrane Phase Diagram and the Role of Phase in Lipid-Raft-Mediated Protein Organization Barbara A. Baird CV OA GS
2018 Inverse Design of Novel Colloidal Crystals Via Optimized Patchy Interactions Salvatore Torquato CV OA GS
2018 Molecular Mechanics Simulations and Improved Tight-Binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy … Joonho Lee GS
2017 Dynamic Nuclear Polarization Signal Enhancement with High-Affinity Biradical Tags Virginia W. Cornish; Ann E. McDermott CV OA GS
2017 Effects of active site mutations on specificity of nucleobase binding in human DNA polymerase Sharon Hammes-Schiffer CV
2017 Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics Gregory Sion Ezra GS
2017 Improved Description of Sulfur Anisotropy in OPLS Force Fields. Model Development and Parameterization. William Jorgensen CV OA
2017 Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations. William Jorgensen CV OA GS
2017 NMR signal quenching from bound biradical affinity reagents in DNP samples Ann E. McDermott GS
2017 Potential Artifacts in Sample Preparation Methods Used for Imaging Amyloid Oligomers and Protofibrils due to Surface-Mediated Fibril Formation Zahra Fakhraai; E. James Petersson CV OA GS
2016 Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water William Jorgensen CV OA
2016 Photoelectron Spectroscopy of BiAu− and BiBO−: Further Evidence of the Analogy between Au and Boronyl Lai-Sheng Wang CV
2016 Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex Sharon Hammes-Schiffer CV GS
2016 Unique biophysical properties of repetitive DNA Sarah Delaney CV OA
2015 A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer Between Type I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule Tianquan “Tim” Lian CV OA
2015 Calculating Derivative Couplings between TDHF Excited States with Pseudo-Wavefunctions Joseph Subotnik CV GS
2015 Derivative Couplings between TD-DFT Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections Joseph Subotnik CV GS
2015 Fast singlet exciton decay in push–pull molecules containing oxidized thiophenes Luis M. Campos GS
2015 Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex Sharon Hammes-Schiffer CV GS
2015 Proteins at Interfaces Probed by Chiral Sum Frequency Generation Spectroscopy E. Chui-Ying Yan CV OA
2015 Quantifying Multistate Cytoplasmic Molecular Diffusion in Bacterial Cells via Inverse Transform of Confined Displacement Distribution Peng Chen GS
2015 Quantitative connection between ensemble thermodynamics and single-molecule kinetics: a case study using cryogenic electron microscopy and single-molecule fluorescence … Ruben L Gonzalez Jr GS
2015 Scientific History and Recollections William Jorgensen CV OA
2015 Shape Amphiphiles in 2-D: Assembly of 1-D Stripes and Control of Their Surface Density Matthew Zimmt CV OA
2015 The effects of electronic-state-dependent solute polarizability: Application to solute-pump/solvent-probe spectra Richard Stratt CV OA
2015 Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States Paul Robustelli CV OA
2014 Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer. Joseph Subotnik CV GS
2014 Compact and Blinking- Suppressed Quantum Dots for Single-Particle Tracking in Live Cells Tianquan “Tim” Lian CV OA
2014 Equilibrium Phase Behavior and Maximally Random Jammed State of Truncated Tetrahedra Salvatore Torquato CV OA GS
2014 Exciton Localization and Dissociation Dynamics in CdS and CdS-Pt Quantum Confined Nanorods: Effect of Non-uniform Rod Diameters Tianquan “Tim” Lian CV OA
2013 Cooperative effects in inelastic tunneling Abraham Nitzan CV OA
2013 High-Throughput Ellipsometric Characterization of Vapor-Deposited Indomethacin Glasses Zahra Fakhraai CV OA GS
2013 Odd or even? Monolayer domain size depends on diyne position in alkadiynylanthracenes Matthew Zimmt CV OA
2013 Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenyl-phenol-methylamine complex in solution Sharon Hammes-Schiffer CV
2012 Domain- Swapped Dimeric Structure of a Stable and Functional De Novo 4-Helix Bundle protein, WA20 Michael Hecht CV OA
2012 Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: Comparison of explicit and implicit solvent simulations Sharon Hammes-Schiffer CV GS
2012 Quantitative Nanoscale Analysis of IgE-FcRI Clustering and Coupling to Early Signaling Proteins Barbara A. Baird CV OA GS
2011 2D-ELDOR Study of Heterogeneity and Domain Structure Changes in Plasma Membrane Vesicles upon Cross-Linking of Receptors Barbara A. Baird CV OA GS
2011 Dielectric fluctuations over polymer films detected using an atomic force microscope John A. Marohn GS
2011 Influence of fluorocarbon and hydrocarbon acyl groups at the surface of bovine carbonic anhydrase II on the kinetics of denaturation by sodium dodecyl sulfate Katherine A. Mirica GS
2011 Local geometry of electromagnetic fields and its role in molecular multipole transitions Adam Cohen CV OA GS
2011 Mechanistic strategies in the HDV ribozyme: Chelated and diffuse metal ion interactions and active site protonation Sharon Hammes-Schiffer CV
2011 On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. William Jorgensen CV OA
2011 Packing of soft asymmetric dumbbells Angelo Cacciuto GS
2010 Current Status of the AMOEBA Polarizable Force Field Robert A. DiStasio Jr. CV OA GS
2010 Exploring Solvent Effects on the Menshutkin Reaction using a Polarizable Force Field. William Jorgensen CV OA
2010 Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase Sharon Hammes-Schiffer CV GS
2010 NI; Johnson, ME; Head-Gordon, T. Current status of the AMOEBA polarizable force field Robert A. DiStasio Jr. GS
2010 Photo- and Biophysical Studies of Lectin-Conjugated Fluorescent Nanoparticles: Reduced Sensitivity in High Density Assays Amit Basu; Matthew Zimmt CV OA
2010 Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution Sharon Hammes-Schiffer CV GS
2010 Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Complexes Tianquan “Tim” Lian CV OA
2010 This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. ME Johnson and T. Head-Gordon Robert A. DiStasio Jr. GS
2009 Computational approach for ranking mutant enzymes according to catalytic reaction rates Sharon Hammes-Schiffer CV
2009 Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior Sharon Hammes-Schiffer CV
2009 Folding of Small Proteins with Chemical Shift Restrained Monte Carlo Simulations without the use of Molecular Fragment Replacement or Structural Homology Paul Robustelli CV OA
2009 Nanomechanical Contrasts of Gel and Fluid Phase Supported Lipid Bilayers Xiaoyang Zhu OA GS
2009 Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4 for Kemp Elimination. William Jorgensen CV OA
2009 Prediction of the Water Content in Protein Binding Sites. William Jorgensen CV OA GS
2008 An H/D isotopic substitution study of the H5O2 +·Ar vibrational predissociation spectra: Exploring the putative role of Fermi resonances in the bridging proton fundamentals Mark Johnson CV OA
2008 Critical exponents for line tension and dipole density difference from lipid monolayer domain boundary fluctuations Tobias Baumgart GS
2008 Mechanical stability of micropipet-aspirated giant vesicles with fluid phase coexistence Tobias Baumgart GS
2008 Proton-coupled electron transfer in solution, proteins, and electrochemistry Sharon Hammes-Schiffer CV GS
2008 Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction Sharon Hammes-Schiffer CV
2008 The anatomy of an energy transfer event in a liquid: The high-energy rotational relaxation of OH in solution Richard Stratt CV OA
2008 The anomalously slow solvent structural relaxation accompanying high-energy rotational relaxation Richard Stratt CV OA
2007 Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters Sharon Hammes-Schiffer CV
2007 Comparison of Electron Injection Dynamics from Re-bipyridyl Complexes to TiO2 Nanocrystalline Thin Films in Different Solvent Environments Tianquan “Tim” Lian CV OA
2007 Electron dynamics at polyacene/Au (111) interfaces Xiaoyang Zhu GS
2007 Kinetic analysis of sequential multi-step reactions Xiaowei Zhuang CV OA GS
2007 Oxygen Effects on the EPR Signals from Wood Charcoals: Experimental Results and the Development of a Model Dean E. Wilcox OA GS
2007 Time-resolved electric force microscopy of charge trapping in polycrystalline pentacene John A. Marohn GS
2007 Why Urea Eliminates Ammonia Rather Than Hydrolyzes in Aqueous Solution. William Jorgensen CV OA GS
2006 Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase Sharon Hammes-Schiffer CV
2006 Conformation of Alkanes in the Gas Phase and Pure Liquids. William Jorgensen CV OA GS
2006 Electron Transfer Dynamics from Ru Polypyridyl Complexes to In2O3 Nanocrystalline Thin Films Tianquan “Tim” Lian CV OA
2006 Facile Syntheses of Monodisperse Ultra-Small Au Clusters Lai-Sheng Wang CV GS
2006 Freezing a single distal motion in dihydrofolate reductase Sharon Hammes-Schiffer CV
2006 Functionalized single graphene sheets derived from splitting graphite oxide Roberto Car GS
2006 Hydrogen bonding pathways in human dihydroorotate dehydrogenase Sharon Hammes-Schiffer CV
2006 Noncontact dielectric friction John A. Marohn GS
2006 Observation of Triatomic Species With Conflicting Aromaticity: AlSi2– and AlGe2– Lai-Sheng Wang CV
2006 Ultrafast Photoinduced Charge Separation Dynamics in Polythiophene/SnO2 Nanocomposites Tianquan “Tim” Lian CV OA
2006 Vibrational Relaxation of CN stretch of Pseudo-halide Anions (OCN−, SCN− and SeCN−) in Polar Solvents Tianquan “Tim” Lian CV OA
2006 Why does the intermolecular dynamics of liquid biphenyl so closely resemble that of liquid benzene? Molecular dynamics simulation of the optical-Kerr-effect spectra Richard Stratt CV OA
2005 A Molecular switch based on a biologically important redox reaction Paul Robustelli CV OA
2005 Bio-functionalization of monodisperse magnetic nanoparticles and their use as biomolecular labels in a magnetic tunnel junction based sensor Shouheng Sun CV OA GS
2005 Electron Injection Dynamics of Ru Polypyridyl Complexes on SnO2 Nanocrystalline Thin Films Tianquan “Tim” Lian CV OA
2005 Electron Transport Across the Alkanethiol Self-assembled Monolayer/Au(111) Interface: Role of the Chemical Anchor Xiaoyang Zhu OA GS
2005 Length Dependence of Charge Transport in Nanoscopic Molecular Junctions Incorporating a Series of Rigid Thiol-Terminated Norbornylogs Xiaoyang Zhu OA GS
2005 Molecular transport junctions: Asymmetry in inelastic tunneling processes Abraham Nitzan CV OA GS
2005 Nonadiabatic proton-coupled electron transfer reactions: Impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates Sharon Hammes-Schiffer CV GS
2005 Observation of individual microtubule motor steps in living cells with endocytosed quantum dots Peng Chen GS
2005 pH dependent electron transfer from molecules to metal oxide nanocrystalline thin films Tianquan “Tim” Lian CV OA
2005 Photothermal Readout of Surface-Arrayed Proteins: Attomole Detection Levels with Gold Nanoparticle Visualization Matthew Zimmt CV OA
2005 Spectroscopic Implications of Partially Quenched Orbital Angular Momentum in the OH− Water Complex Marsha I. Lester GS
2005 Stresses inside critical nuclei Angelo Cacciuto GS
2005 Ultrafast Electron Transfer between Molecule Adsorbate and Antimony Doped Tin Oxide (ATO) Nanoparticles Tianquan “Tim” Lian CV OA
2004 A case study in the molecular interpretation of optical Kerr effect spectra: Instantaneous-normal-mode analysis of the OKE spectrum of liquid benzene Richard Stratt CV OA
2004 Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase Sharon Hammes-Schiffer CV GS
2004 Analyzing the Structure of CoFe-Fe3O4 Core-Shell Nanoparticles by Electron Imaging and Diffraction Shouheng Sun CV OA GS
2004 Charge Transport at Metal−Molecule Interfaces: A Spectroscopic View Xiaoyang Zhu OA GS
2004 Comparison of Dynamic Lattice Monte-Carlo Simulations and Dielectric Self Energy Poisson-Nernst-Planck continuum theory for model ion-channels Abraham Nitzan CV OA GS
2004 Distance-Dependent Electronic Coupling at Molecule−Metal Interfaces: C60/Cu(111) Xiaoyang Zhu OA GS
2004 Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field. William Jorgensen CV OA GS
2004 Molecular dynamics of excited state intramolecular proton transfer: 2-(2·-hydroxyphenyl)-4-methyloxazole in gas phase, solution and protein environments Sharon Hammes-Schiffer CV
2004 Monte Carlo Backbone Sampling for Nucleic Acids using Concerted Rotations including Variable Bond Angles. William Jorgensen CV OA
2004 Pair Correlation Function Realizability: Lattice Model Implications Salvatore Torquato CV OA
2004 SF5-Terminated Fluorinated SchiffBase Liquid Crystals Robert A. DiStasio Jr. CV OA GS
2004 Solvation induced vibrational peak shift of a Re bipyridyl complex in solution and at nanoporous ZrO2/liquid interface Tianquan “Tim” Lian CV OA
2004 Toward the Solution Synthesis of the Tetrahedral Au20 Cluster Lai-Sheng Wang CV GS
2004 Ultrafast Electron Transfer from Ru Polypyridyl Complexes to Nb2O5 Nanoporous Thin Films Tianquan “Tim” Lian CV OA
2004 Vibrational echoes: Dephasing, rephasing, and the stability of classical trajectories Gregory Sion Ezra GS
2003 Bridget assisted ultrafast interfacial electron transfer to nanocrystalline SnO2 thin films Tianquan “Tim” Lian CV OA
2003 Charge Transfer on the Nanoscale: Current Status Xiaoyang Zhu OA GS
2003 Comparison of Electron Transfer Dynamics in intramolecular and molecule-to-nanoparticle charge transfer complexes Tianquan “Tim” Lian CV OA
2003 Controlled synthesis and assembly of FePt nanoparticles Shouheng Sun CV OA GS
2003 Electron injection dynamics in dye-sensitized ZnO nanocrystalline thin films Tianquan “Tim” Lian CV
2003 Molecular Wire Junctions: Tuning the Conductance Abraham Nitzan CV OA GS
2003 Parameters affecting electron injection dynamics from Ru dyes to TiO2 nanocrystalline thin film Tianquan “Tim” Lian CV OA
2002 Controlling the Short-Range Order and Packing Densities of Many-Particle Systems Salvatore Torquato CV OA GS
2002 Diameter-controlled synthesis of carbon nanotubes Hongkun Park GS
2002 Effective medium theory of conduction in stretched polymer electrolytes Abraham Nitzan CV OA GS
2002 Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis Sharon Hammes-Schiffer CV GS
2002 Proton-coupled electron transfer in DNA-acrylamide complexes Sharon Hammes-Schiffer CV
2002 QM/MM Simulations of Cycloaddition Reactions in Water: Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effects. William Jorgensen CV OA GS
2002 The Effect of Trap States on Interfacial Electron Transfer between Molecular Absorbates and Semiconductor Nanoparticles Tianquan “Tim” Lian CV OA
2002 The Electronic Properties of a Model Active Site for Blue Copper Proteins as Probed by Stark Spectroscopy Patrick Holland CV OA GS
2002 Traversal times for resonant tunneling Abraham Nitzan CV OA
2002 Unoccupied States in C 60 Thin Films Probed by Two-Photon Photoemission Xiaoyang Zhu OA GS
2001 Effect of Counterions on Molecular Transport across Liposome Bilayer: Probed by Second Harmonic Generation E. Chui-Ying Yan CV OA
2001 Electronic Band Formation at Organic−Metal Interfaces: Role of Adsorbate−Surface Interaction Xiaoyang Zhu OA GS
2001 Evaluation and Reparameterization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides. William Jorgensen CV OA GS
2001 Ferromagnetic Resonance Study of Superparamagnetic Cobalt Nanoparticles Shouheng Sun CV OA GS
2001 In-situ Studies of Molecular Transfer between Colloidal Surfaces by Second Harmonic Generation E. Chui-Ying Yan CV OA
2001 Iso-g(2) Processes in Equilibrium Statistical Mechanics Salvatore Torquato CV OA
2001 Molecular dynamics simulation of proton-coupled electron transfer in solution Sharon Hammes-Schiffer CV
2001 Multiplicity of Generation, Selection, and Classification Procedures for Jammed Hard-Particle Packings Salvatore Torquato CV OA GS
2001 New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model. William Jorgensen CV OA GS
2001 Ultrafast electron transfer dynamics from adsorbate molecules to nanocrystalline semiconductor thin films Tianquan “Tim” Lian CV OA
2000 Activated conduction in microscopic molecular junctions Abraham Nitzan CV OA GS
2000 A dynamic lattice Monte Carlo model of ion transport in inhomogeneous dielectric environments: Method and implementation Abraham Nitzan CV OA GS
2000 Back Electron Transfer From TiO2 Nanoparticles to Fe(III)(CN)63-: Origin of Non-single-exponential and Particle Size Independent Dynamics Tianquan “Tim” Lian CV OA
2000 Bridge length dependent ultrafast Electron injection from Re polypyridal complexes to nanocrystalline TiO2 thin films studied by femtosecond IR spectroscopy Tianquan “Tim” Lian CV OA
2000 Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase Sharon Hammes-Schiffer CV GS
2000 Electronic Structure at Organic/Metal Interfaces: Naphthalene/Cu(111) Xiaoyang Zhu OA GS
2000 Electron transfer rates in bridged molecular systems 2. A steady state analysis of coherent tunneling and thermal transitions Abraham Nitzan CV OA GS
2000 Rotational Dynamics of Anisotropic Particles Studied by Second Harmonic Generation E. Chui-Ying Yan CV OA
2000 Tunneling Time for Electron Transfer Reactions Abraham Nitzan CV OA GS
1999 A coherent mixing mechanism explains the photoinduced nuclear polarization in photosynthetic reaction centers Ann E. McDermott GS
1999 A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents Matthew Zimmt CV OA
1999 Direct Photodesorption of Atomic Hydrogen from Si(100) at 157 nm: Experiment and Simulation Xiaoyang Zhu OA GS
1999 Femtosecond IR Study of Excited State Relaxation and Electron Injection Dynamics of Ru(dcbpy)2(NCS)2 in Solution and on Nanocrystalline TiO2 and Al2O3 Thin Films Tianquan “Tim” Lian CV OA
1999 Probing the Interface of Microscopic Clay Particles in Aqueous Solution by Second Harmonic Generation E. Chui-Ying Yan CV OA
1999 The Nature of Electronic Contact in Self-Assembled Monolayers for Molecular Electronics: Evidence for Strong Coupling Xiaoyang Zhu OA GS
1999 Two-Photon Photoemission Study of Heterogeneous Electron Transfer: C 6 F 6 on Cu(111) Xiaoyang Zhu OA GS
1999 Ultrafast Multi-exponential Electron Injection in Ru(dcbpy)2(NCS)2 Sensitized ZnO nanocrystalline Thin Films Tianquan “Tim” Lian CV OA
1998 A QM/MM Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions William Jorgensen CV OA GS
1998 Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles William Jorgensen CV OA GS
1998 Direct Observation of Ultrafast Electron Injection From Coumarin 343 to TiO2 Nanoparticles by Femtosecond Infrared Spectroscopy Tianquan “Tim” Lian CV OA
1998 Dynamics of Electron Injection in Nanocrystalline Titanium Dioxide Films Sensitized with [Ru(4,4’-dicarboy- 2,2’-bipyridyine)2(NCS)2] by Infrared Transient Absorption Tianquan “Tim” Lian CV OA
1998 Electron transmission through molecular layers Abraham Nitzan CV OA GS
1998 Energetics and Population of Molecules at Microscopic Liquid and Solid Surfaces E. Chui-Ying Yan CV OA
1998 Interfacial Electron Transfer between Fe(II)(CN)64- and TiO2 Nanoparticles: Direct Electron Injection and Nonexponential Recombination Tianquan “Tim” Lian CV OA
1998 New Method for Determination of Surface Potential of Microscopic Particles by Second Harmonic Generation E. Chui-Ying Yan CV OA
1997 Generation of the Photoacoustic Effect through Heat Diffusion: Transient Grating Measurements in Reverse Micellar Solutions Matthew Zimmt CV OA
1997 Monte Carlo Simulations for Proteins: Binding Affinities for Trypsin-Benzamidine Complexes via Free Energy Perturbations William Jorgensen CV OA GS