Journal
The Journal of Chemical Physics
ISSN 0021-9606 · American Institute of Physics
Published here
1,104 counted works of 1,116 linked
| Year | Title | Academics | Sources |
|---|---|---|---|
| M. Cho, G.R. Fleming, S. Saito, I. Ohmine, and R.M. Stratt, J. Chem. Phys. 100, 6672 | Richard Stratt | CV | |
| 2026 | A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode Theory | Jaehyeok Jin | CV OA GS |
| 2026 | Double Unitary Coupled Cluster for the Predictive Modeling of Reaction Pathways in progress | Brenda Rubenstein | CV |
| 2026 | Efficient all-electron periodic Fourier-transformed Coulomb method | Joonho Lee | GS |
| 2026 | Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation | Sharon Hammes-Schiffer | CV |
| 2026 | Electronic strong coupling of gas-phase molecular iodine in progress | Marissa Weichman | CV OA |
| 2026 | Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework | Joseph Subotnik | OA GS |
| 2026 | Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | CV |
| 2026 | Initialization with a Fock state cavity mode in real-time nuclear-electronic orbital polariton dynamics | Sharon Hammes-Schiffer | CV |
| 2026 | LibppRPA: An open-source library for particle–particle random phase approximation | Tianyu Zhu | GS |
| 2026 | MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations | Nandini Ananth | GS |
| 2026 | Modeling Stochastic Chemical Kinetics on Quantum Computers | Brenda Rubenstein | CV OA GS |
| 2026 | mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments | John A. Marohn | GS |
| 2026 | Nuclear-electronic orbital quasiclassical trajectory method for vibrational spectroscopy | Sharon Hammes-Schiffer | CV |
| 2026 | Nuclear-electronic orbital second-order coupled cluster for excited states | Sharon Hammes-Schiffer | CV |
| 2026 | Real-time nuclear·electronic orbital time-dependent density functional theory with a constrained traveling proton basis | Sharon Hammes-Schiffer | CV |
| 2026 | Resolving the body-order paradox of machine learning interatomic potentials | Joonho Lee | GS |
| 2026 | The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project | Timothy C Berkelbach; Tianyu Zhu | GS |
| 2025 | A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density | Joseph Subotnik | GS |
| 2025 | Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation | Tianyu Zhu | GS |
| 2025 | An extremely efficient algorithm for (2, 2) dynamically weighted constrained complete active space calculations | Joseph Subotnik | GS |
| 2025 | Chiral vibrational modes in small molecules | Joseph Subotnik | GS |
| 2025 | Communication: Modeling Layered Mosaic Perovskite Alloy Microstructures Across Length Scales via a Packing Algorithm | Salvatore Torquato | CV OA |
| 2025 | Consequences of Kramers-Kronig relations on Kleinman antisymmetric spectral observables: Chiral-specific sum-frequency generation spectroscopy | Sharon Hammes-Schiffer | CV |
| 2025 | Energy conservation in real-time nuclear-electronic orbital Ehrenfest dynamics | Sharon Hammes-Schiffer | CV |
| 2025 | Energy-specific Bethe–Salpeter equation implementation for efficient optical spectrum calculations | Tianyu Zhu | GS |
| 2025 | Erratum:“A basis-free phase space electronic Hamiltonian that recovers beyond Born-Oppenheimer electronic momentum and current density”[J. Chem. Phys. 162, 144111 (2025 related record | Joseph Subotnik | GS |
| 2025 | Evaluating the gradients of localized diabatic state energies and couplings at minimum cost | Joseph Subotnik | GS |
| 2025 | Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF (1, n) and CASSCF (2n− 1, n) simulations | Joseph Subotnik | GS |
| 2025 | Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF (1, n) and cCASSCF (2n-1, n) wavefunctions | Joseph Subotnik | GS |
| 2025 | How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E+ σ) dynamics | Joonho Lee | GS |
| 2025 | On the discretization error of the discrete generalized quantum master equation | Joonho Lee | GS |
| 2025 | Phase behavior of active particle-loaded vesicles | Angelo Cacciuto | GS |
| 2025 | Predicting heteropolymer phase separation using two-chain contact maps | William M. Jacobs | CV OA |
| 2025 | Rectification of vibrational energy transfer in driven chiral molecules | Joseph Subotnik | GS |
| 2025 | Shell-thickness dependent Fano resonance in molecular catalyst functionalized CdSe/ZnS core/shell QDs | Tianquan “Tim” Lian | CV OA |
| 2025 | Simulating anharmonic vibrational polaritons beyond the long wavelength approximation | Timothy C Berkelbach | GS |
| 2025 | Simulation of vibronic strong coupling and cavity-modified hydrogen tunneling dynamics | Sharon Hammes-Schiffer | CV |
| 2025 | Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential | Joseph Subotnik | GS |
| 2025 | The role of quantum vibronic effects in the spin polarization of charge transport through molecular junctions | Joseph Subotnik | GS |
| 2025 | Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction | Sharon Hammes-Schiffer | CV |
| 2025 | Triple excitations in nuclear-electronic orbital coupled cluster theory for multiple quantum protons | Sharon Hammes-Schiffer | CV |
| 2025 | Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants | Sharon Hammes-Schiffer | CV |
| 2025 | Ultradense Sphere Packings Derived From Disordered Stealthy Hyperuniform Ground States | Salvatore Torquato | CV OA |
| 2025 | Understanding Dynamics in Coarse-Grained Models: V. Extension of Coarse-Grained Dynamics Theory to Non-Hard Sphere Systems | Jaehyeok Jin | CV OA GS |
| 2024 | A contactless in situ EFISH method for measuring electrostatic potential profile of semiconductor/electrolyte junctions | Tianquan “Tim” Lian | CV OA |
| 2024 | A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons | Joseph Subotnik | CV GS |
| 2024 | An analysis of double-quantum coherence ESR in an N-spin system: Analytical expressions and predictions | John A. Marohn | GS |
| 2024 | An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism | Joseph Subotnik | CV GS |
| 2024 | A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects | Joseph Subotnik | GS |
| 2024 | A Simple One-Electron Expression for Electron Rotational Factors | Joseph Subotnik | CV GS |
| 2024 | Beyond the ‘Spine of Hydration’: Chiral SFG Spectroscopy Detects DNA First Hydration Shell and Base Pair Structures | E. Chui-Ying Yan; Sharon Hammes-Schiffer | CV OA |
| 2024 | Designer Pair Statistics of Disordered Many-Particle Systems with Novel Properties | Salvatore Torquato | CV OA |
| 2024 | Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of Freedom | Joseph Subotnik | CV GS |
| 2024 | Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications | Diptarka Hait | CV OA |
| 2024 | Foreword to the special issue chiral induced spin selectivity | Joseph Subotnik | GS |
| 2024 | GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics | Nandini Ananth | GS |
| 2024 | Hole Statistics of Equilibrium 2D and 3D Hard-Sphere Crystals | Salvatore Torquato | CV OA |
| 2024 | Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures | Joonho Lee | GS |
| 2024 | Lagrangian formulation of nuclear-electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems | Sharon Hammes-Schiffer | CV |
| 2024 | Linear and angular momentum conservation in surface hopping methods | Joseph Subotnik | CV GS |
| 2024 | Local Number Fluctuations in Ordered and Disordered Phases of Water Across Temperatures: Higher-Order Moments and Degrees of Tetrahedrality | Salvatore Torquato | CV OA |
| 2024 | Molecular Chirality Quantification: Tools and Benchmarks | Abraham Nitzan | CV OA |
| 2024 | More than just smoke and mirrors: Gas-phase polaritons for optical control of chemistry | Marissa Weichman | CV OA |
| 2024 | Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion | Tianquan “Tim” Lian | CV OA |
| 2024 | On the nature of two-photon transitions for a Collection of Molecules in a Fabry-Perot Cavity | Joseph Subotnik; Abraham Nitzan | CV OA GS |
| 2024 | Optical Spin Hall Effect in Exciton-Polariton Condensates in Lead Halide Perovskite Microcavities | Yusong Bai | CV OA GS |
| 2024 | Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators | Timothy C Berkelbach | GS |
| 2024 | Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics | Timothy C Berkelbach | GS |
| 2024 | Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics | Joseph Subotnik | CV GS |
| 2024 | Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning | Diptarka Hait | CV OA |
| 2024 | Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics | Nandini Ananth | GS |
| 2024 | Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics | Nandini Ananth | GS |
| 2024 | Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water | Sharon Hammes-Schiffer; E. Chui-Ying Yan | CV OA |
| 2024 | Theory for proton-coupled energy transfer | Sharon Hammes-Schiffer | CV |
| 2024 | Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states | Joseph Subotnik | CV GS |
| 2024 | Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse- Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations | Jaehyeok Jin | CV OA GS |
| 2023 | A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping | Joseph Subotnik | CV GS |
| 2023 | A versatile platform for gas-phase molecular polaritonics | Marissa Weichman | CV OA |
| 2023 | Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond | Tianyu Zhu | GS |
| 2023 | Comparing semiclassical mean-field and 1-exciton approximations in evaluating optical response under strong light-matter coupling conditions | Abraham Nitzan | CV OA |
| 2023 | DeePMD-kit v2: A software package for deep potential models | Roberto Car | GS |
| 2023 | Dissociation slowdown by collective optical response under strong coupling conditions | Abraham Nitzan; Joseph Subotnik | CV OA GS |
| 2023 | Electron hopping heat transport in molecules | Abraham Nitzan | CV OA |
| 2023 | Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics | Sharon Hammes-Schiffer | CV |
| 2023 | Erratum:“On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure”[J. Chem. Phys. 156, 234107 (2022)] related record | Joseph Subotnik | GS |
| 2023 | Gaussian Representation of Coarse-Grained Interactions of Liquids: Theory, Parametrization, and Transferability | Jaehyeok Jin | CV OA GS |
| 2023 | Heat Transport with a Twist | Abraham Nitzan | CV OA |
| 2023 | mmodel: A workflow framework to accelerate the development of experimental simulations | John A. Marohn | GS |
| 2023 | Nanorod length-dependent photodriven H2 production in 1D CdS-Pt heterostructures | Tianquan “Tim” Lian | CV OA |
| 2023 | Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories | Nandini Ananth | GS |
| 2023 | Nonequilibrium interfacial properties in chemically driven fluids | William M. Jacobs | CV OA |
| 2023 | Non-linear correlation functions and zero-point energy flow in mixed quantum–classical semiclassical dynamics | Nandini Ananth | GS |
| 2023 | On the circularly polarized luminescence of individual triplet sublevels | Joseph Subotnik | CV GS |
| 2023 | Phonon transport along long polymer chains with varying configurations: Effects of phonon scattering | Abraham Nitzan | CV OA |
| 2023 | Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy | Diptarka Hait | CV OA |
| 2023 | Programmable phase behavior in fluids with designable interactions | William M. Jacobs | CV OA |
| 2023 | Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction | Abraham Nitzan | CV OA |
| 2023 | Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules | Joseph Subotnik | CV GS |
| 2023 | Response properties in phaseless auxiliary field quantum Monte Carlo | Joonho Lee | GS |
| 2023 | Short-time particle motion in a one and two-dimensional lattice with site disorder | Abraham Nitzan | CV OA |
| 2023 | Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency | Joseph Subotnik | CV GS |
| 2023 | To guess or not to guess excited state amplitudes during optimization and dynamics | Joseph Subotnik | CV GS |
| 2023 | Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling | Marissa Weichman | CV OA |
| 2023 | Understanding Dynamics in Coarse-Grained Models: II. Coarse-Grained Diffusion Modeled Using Hard Sphere Theory | Jaehyeok Jin | CV OA GS |
| 2023 | Understanding Dynamics in Coarse-Grained Models: III. Roles of Rotational Motion and Translation-Rotation Coupling in Coarse-Grained Dynamics | Jaehyeok Jin | CV OA GS |
| 2023 | Understanding Dynamics in Coarse-Grained Models: I. Universal Excess Entropy Scaling Relationship | Jaehyeok Jin | CV OA GS |
| 2023 | Understanding the sources of error in MBAR through asymptotic analysis | Erik Thiede | GS |
| 2023 | Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals | Timothy C Berkelbach | GS |
| 2022 | Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2 | Timothy C Berkelbach | GS |
| 2022 | A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI3 | Brenda Rubenstein | CV OA GS |
| 2022 | A deep potential model with long-range electrostatic interactions | Roberto Car | GS |
| 2022 | Analytical gradients and derivative couplings for the TDDFT-1D method | Joseph Subotnik | CV GS |
| 2022 | Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths | Sharon Hammes-Schiffer | CV |
| 2022 | A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin | Joseph Subotnik | CV GS |
| 2022 | Computing x-ray absorption spectra from linear-response particles atop optimized holes | Diptarka Hait | CV OA |
| 2022 | Contributions of exciton fine structure and hole trapping on the hole state filling effect in the transient absorption spectra of CdSe quantum dots | Tianquan “Tim” Lian | CV OA |
| 2022 | Coupling, lifetimes and “strong coupling” maps for single molecules at plasmonic interfaces | Abraham Nitzan | CV OA |
| 2022 | Designing active colloidal folders | Angelo Cacciuto | GS |
| 2022 | Disorder of Excitons and Trions in Monolayer MoSe2 | Yusong Bai | CV OA GS |
| 2022 | Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates? | Joseph Subotnik | CV GS |
| 2022 | Energy Transfer and Thermoelectricity in Molecular Junctions in Non- Equilibrated Solvents | Abraham Nitzan | CV OA |
| 2022 | Excitation Wavelength-Dependent Photoluminescence Decay of Single Quantum Dots Near Plasmonic Gold Nanoparticles | Ou Chen | CV GS |
| 2022 | From atom-precise nanoclusters to superatom materials | Xavier Roy | GS |
| 2022 | Full-frequency dynamical Bethe–Salpeter equation without frequency and a study of double excitations | Timothy C Berkelbach | GS |
| 2022 | Gaussian-based quasiparticle self-consistent GW for periodic systems | Tianyu Zhu | GS |
| 2022 | Heat Conduction in Polymer Chains: Effect of Substrate on the Thermal Conductance | Abraham Nitzan | CV OA GS |
| 2022 | Infrared spectroscopic signature of a hydroperoxyalkyl radical (• QOOH) | Marsha I. Lester | GS |
| 2022 | Manifestations of static and dynamic heterogeneity in single molecule translational measurements in glassy systems | Laura J. Kaufman | GS |
| 2022 | Near-exact nuclear gradients of complete active space self-consistent field wave functions | Joonho Lee | GS |
| 2022 | Noise and Thermodynamic Uncertainty Relation in "Underwater" Molecular Junctions | Abraham Nitzan | CV OA |
| 2022 | Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations | Sharon Hammes-Schiffer | CV |
| 2022 | On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure | Joseph Subotnik | CV GS |
| 2022 | Photoelectron Imaging of Cryogenically-Cooled BiO– and BiO2– Anions | Lai-Sheng Wang | CV |
| 2022 | Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate | Joseph Subotnik; Abraham Nitzan | CV OA GS |
| 2022 | Realizability of Iso-g2 Processes Via Effective Interactions | Salvatore Torquato | CV OA |
| 2022 | Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo | Joonho Lee | GS |
| 2022 | Singularity-free internal conversion golden-rule rate with application to correlated triplet pair recombination in bipentacenes | Nandini Ananth | GS |
| 2022 | The parallel-transported (quasi)-diabatic basis | Joseph Subotnik | CV GS |
| 2022 | The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses | Zahra Fakhraai; Patrick J. Walsh | OA GS |
| 2022 | Transient vibration and product formation of photoexcited CS2 measured by time-resolved X-ray scattering | Peter Weber | CV |
| 2022 | Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods | Sharon Hammes-Schiffer | CV |
| 2021 | A grid-free approach for simulating sweep and cyclic voltammetry | Joseph Subotnik | CV GS |
| 2021 | A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-Body Projected Water (BUMPer). I. General Theory and Model | Jaehyeok Jin | CV OA GS |
| 2021 | A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-Body Projected Water (BUMPer). II. Temperature Transferability and Structural Properties at Low Temperature | Jaehyeok Jin | CV OA GS |
| 2021 | A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study | Joonho Lee | GS |
| 2021 | Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors | Joonho Lee | GS |
| 2021 | Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption | Abraham Nitzan; Joseph Subotnik | CV GS |
| 2021 | Constructing Many-Body Dissipative Particle Dynamics Models of Fluids from Bottom-up Coarse-Graining | Jaehyeok Jin | CV OA GS |
| 2021 | Design of a homologous series of molecular glassformers | Zahra Fakhraai | OA GS |
| 2021 | Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches | Timothy C Berkelbach | GS |
| 2021 | Enhancing the efficiency of semiconducting quantum dot photocatalyzed atom transfer radical polymerization by ligand shell engineering | Tianquan “Tim” Lian | CV OA |
| 2021 | Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation? | Joonho Lee; Diptarka Hait | CV GS |
| 2021 | Fast periodic Gaussian density fitting by range separation | Timothy C Berkelbach | GS |
| 2021 | Full-frequency GW without frequency | Timothy C Berkelbach | GS |
| 2021 | Heat transport induced by electron transfer: A general temperature quantum calculation | Abraham Nitzan | CV OA |
| 2021 | Hysteresis Curves Reveal Microscopic Origin of Cooperative CO2 Adsorption in Diamine-Appended Metal-Organic Frameworks | Jeffrey R. Long | CV |
| 2021 | Improving MP2 bandgaps with low-scaling approximations to EOM-CCSD | Timothy C Berkelbach | GS |
| 2021 | Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics | Joseph Subotnik | CV GS |
| 2021 | NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts | Robert A. DiStasio Jr. | OA GS |
| 2021 | Nuclear-electronic orbital methods: Foundations and prospects | Sharon Hammes-Schiffer | CV GS |
| 2021 | Observation of A Dipole-Bound Excited State in 4-Ethynylphenoxide and Comparison with the Quadrupole-Bound Excited State in the Isoelectronic 4-Cyanophenoxide | Lai-Sheng Wang | CV |
| 2021 | On the inclusion of one double within CIS and TDDFT | Joseph Subotnik | CV GS |
| 2021 | Photodetachment Spectroscopy and Resonant Photoelectron Imaging of Cryogenically-Cooled 1-Pyrenolate | Lai-Sheng Wang | CV |
| 2021 | Photodissociation dynamics of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis | Patrick J. Walsh; Marsha I. Lester | OA GS |
| 2021 | Real Time Dynamics of Correlated Fermions via Auxiliary Field Quantum Monte Carlo | Brenda Rubenstein | CV OA GS |
| 2021 | Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition | Joonho Lee; Diptarka Hait | CV OA GS |
| 2021 | Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states | Joseph Subotnik | CV GS |
| 2021 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | Diptarka Hait; Robert A. DiStasio Jr.; Joseph Subotnik; Sharon Hammes-Schiffer; Joonho Lee | CV OA GS |
| 2021 | The Synthesis and Characterization of A New Diphosphine-Protected Gold Hydride Nanocluster | Lai-Sheng Wang | CV |
| 2021 | The ultrafast Kerr effect in anisotropic and dispersive media | Xiaoyang Zhu | OA GS |
| 2021 | Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions | Timothy C Berkelbach | GS |
| 2021 | Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian | Sharon Hammes-Schiffer | CV |
| 2021 | Two-dimensional electronic–vibrational spectroscopy: Exploring the interplay of electrons and nuclei in excited state molecular dynamics | Eric Arsenault | GS |
| 2021 | Vibrational heat-bath configuration interaction | Timothy C Berkelbach | GS |
| 2021 | Vibronic coupling in energy transfer dynamics and two-dimensional electronic–vibrational spectra | Eric Arsenault | GS |
| 2021 | Vibronic coupling in light-harvesting complex II revisited | Eric Arsenault | GS |
| 2021 | What the foundations of quantum computer science teach us about chemistry | Joonho Lee | GS |
| 2020 | A “backtracking” correction for the fewest switches surface hopping algorithm | Joseph Subotnik | CV GS |
| 2020 | Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynamics | Joseph Subotnik | CV GS |
| 2020 | Competition of Forster Energy Transfer, Charge Transfer and Dexter Energy Transfer in Hybrid Quantum dot/Organic molecule complexes | Tianquan “Tim” Lian | CV |
| 2020 | Configuration interaction approaches for solving quantum impurity models | Joseph Subotnik | CV GS |
| 2020 | Development of nuclear basis sets for multicomponent quantum chemistry methods | Sharon Hammes-Schiffer | CV GS |
| 2020 | Enhanced Intersystem Crossing of Boron Dipyrromethene by TEMPO Radical | Tianquan “Tim” Lian | CV OA |
| 2020 | Experimental and theoretical studies of the doubly substituted methyl-ethyl Criegee intermediate: Infrared action spectroscopy and unimolecular decay to OH radical products | Marsha I. Lester | GS |
| 2020 | Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble | Brenda Rubenstein | CV OA GS |
| 2020 | Heat conduction in polymer chains with controlled end-to-end distance | Abraham Nitzan | CV OA GS |
| 2020 | High-Resolution Photoelectron Imaging of MnB3–: Probing the Bonding between the Aromatic B3 Cluster and 3d Transition Metals | Lai-Sheng Wang | CV |
| 2020 | Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects | Joseph Subotnik; Sharon Hammes-Schiffer | CV GS |
| 2020 | Multistate ring polymer instantons and nonadiabatic reaction rates | Nandini Ananth | GS |
| 2020 | Nuclear-electronic orbital Ehrenfest dynamics | Sharon Hammes-Schiffer | CV GS |
| 2020 | On the origin of ground-state vacuum-field catalysis: Equilibrium consideration | Abraham Nitzan; Joseph Subotnik | CV GS |
| 2020 | On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external field | Joseph Subotnik | CV GS |
| 2020 | Photodetachment Spectroscopy and Resonant Photoelectron Imaging of the 2-Naphthoxide Anion via Dipole-Bound Excited States | Lai-Sheng Wang | CV |
| 2020 | Predicting Molecular Dipole Moments by Combining Atomic Partial Charges and Atomic Dipoles | Robert A. DiStasio Jr. | CV GS |
| 2020 | QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo | Joonho Lee | GS |
| 2020 | QMCPack: Recent Advances in Auxiliary Field and Real-Space Quantum Monte Carlo | Brenda Rubenstein | CV GS |
| 2020 | Quantum ESPRESSO toward the exascale | Roberto Car | GS |
| 2020 | Quantum plasmons and intraband excitons in doped nanoparticles: Insights from quantum chemistry | Timothy C Berkelbach | GS |
| 2020 | Recent developments in the PySCF program package | Timothy C Berkelbach; Tianyu Zhu | GS |
| 2020 | Sensitivity of Pair Statistics on Pair Potentials in Many-Body Systems | Salvatore Torquato | CV OA GS |
| 2020 | Special topic on dynamics of open quantum systems | Timothy C Berkelbach | GS |
| 2020 | Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead | Joonho Lee | GS |
| 2020 | Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecular Junctions | Abraham Nitzan | CV GS |
| 2020 | TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings | Joseph Subotnik | CV GS |
| 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 | CV GS |
| 2020 | The Nature of the Chemical Bonding in 5d Transition-Metal Diatomic Borides MB (M = Ir, Pt, Au) | Lai-Sheng Wang | CV |
| 2020 | The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene | Joonho Lee | GS |
| 2020 | Transport and thermodynamics in quantum junctions: A scattering approach | Abraham Nitzan | CV |
| 2020 | Trap state mediated triplet energy transfer from CdSe quantum dots to molecular acceptors | Tianquan “Tim” Lian | CV OA |
| 2020 | Universal reshaping of arrested colloidal gels via active doping | Angelo Cacciuto | GS |
| 2019 | A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron surface hopping | Joseph Subotnik | CV GS |
| 2019 | Active sculpting of colloidal crystals | Angelo Cacciuto | GS |
| 2019 | A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians | Joseph Subotnik | CV GS |
| 2019 | A metastable nematic precursor accelerates polyethylene oligomer crystallization as determined by atomistic simulations and self-consistent field theory | Wenlin Zhang | CV OA GS |
| 2019 | An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions | Joonho Lee | GS |
| 2019 | An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and “magnetic” forces | Joseph Subotnik | CV GS |
| 2019 | A practical ansatz for evaluating the electronic friction tensor accurately, efficiently, and in a nearly black-box format | Joseph Subotnik | CV GS |
| 2019 | Coarse-Graining Involving Virtual Sites: Centers of Symmetry Coarse-Graining | Jaehyeok Jin | CV OA GS |
| 2019 | Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients | Joseph Subotnik | CV GS |
| 2019 | Correlating fragility and heterogeneous dynamics in polystyrene through single molecule studies | Laura J. Kaufman | GS |
| 2019 | Double- and Multi-Slit Interference in Photodetachment from Nanometer Organic Molecular Anions | Lai-Sheng Wang | CV |
| 2019 | Dynamics of an active semi-flexible filament in a spherical cavity | Angelo Cacciuto | GS |
| 2019 | Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission | Abraham Nitzan; Joseph Subotnik | CV GS |
| 2019 | Ehrenfest+R dynamics II: A semiclassical QED framework for Raman scattering | Abraham Nitzan; Joseph Subotnik | CV GS |
| 2019 | Enhanced Triplet State Generation through Spin-Correlated Radical Pair Intermediate in BODIPY-Quantum Dot Complexes | Tianquan “Tim” Lian | CV OA |
| 2019 | Enhancing the applicability of multicomponent time-dependent density functional theory | Sharon Hammes-Schiffer | CV |
| 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 | GS |
| 2019 | Galerkin approximation of dynamical quantities using trajectory data | Erik Thiede | GS |
| 2019 | High Resolution Photoelectron Imaging of Boron-Bismuth Binary Clusters: Bi2Bn– (n = 2–4) | Lai-Sheng Wang | CV |
| 2019 | Leading JCP into the future | Tianquan “Tim” Lian | CV OA |
| 2019 | Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach | Joonho Lee | GS |
| 2019 | Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering | Tianquan “Tim” Lian | CV OA |
| 2019 | Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies | Sharon Hammes-Schiffer | CV |
| 2019 | Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium | Sharon Hammes-Schiffer | CV GS |
| 2019 | Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride | Sharon Hammes-Schiffer | CV GS |
| 2019 | Scattering off Molecules far from Equilibrium | Peter Weber | CV |
| 2019 | Semiclassical dynamics in the mixed quantum-classical limit | Nandini Ananth | GS |
| 2019 | Size Dependent Charge Separation and Recombination in CsPbI3 Perovskite Quantum Dots | Tianquan “Tim” Lian | CV OA |
| 2019 | Special Topic on Interfacial Electrochemistry and Photo (electro) catalysis | Joseph Subotnik; Tianquan “Tim” Lian | CV OA GS |
| 2019 | Structural Degeneracy in Pair Distance Distributions | Salvatore Torquato | CV OA |
| 2019 | Time-resolved dynamics in iodide-uracil-water clusters upon excitation of the nucleobase | Alice Kunin | GS |
| 2019 | Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized … | Joonho Lee | GS |
| 2019 | Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2 | Diptarka Hait | CV OA |
| 2018 | A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport | Joseph Subotnik | CV GS |
| 2018 | A High-Resolution Photoelectron Imaging and Theoretical Study of CP‾ and C2P‾ | Lai-Sheng Wang | CV |
| 2018 | Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory | Sharon Hammes-Schiffer | CV GS |
| 2018 | Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles | Timothy C Berkelbach | GS |
| 2018 | DeePCG: Constructing coarse-grained models via deep neural networks | Roberto Car | GS |
| 2018 | Dipole-Bound Excited States and Resonant Photoelectron Imaging of Phenoxide and Thiophenoxide Anions | Lai-Sheng Wang | CV |
| 2018 | Dynamics of electron attachment and photodissociation in iodide-uracil-water clusters via time-resolved photoelectron imaging | Alice Kunin | GS |
| 2018 | Effect of Substrate Interactions on the Glass Transition and Length-scale of Correlated Dynamics in Ultra-thin Molecular Glass Films in progress | Zahra Fakhraai | CV OA GS |
| 2018 | Electronic spectroscopy of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis | Marsha I. Lester | GS |
| 2018 | High-resolution photoelectron spectroscopy of TiO3H2 –: Probing the TiO2 – +H2O dissociative adduct | Marissa Weichman | CV OA |
| 2018 | Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation | Nandini Ananth; Gregory Sion Ezra | GS |
| 2018 | On the Geometric Dependence of the Molecular Dipole Polarizability in Water: A Benchmark Study of Higher-Order Electron Correlation, Basis Set Incompleteness Error, Core Electron Effects, and Zero-Point Vibrational Contributions | Robert A. DiStasio Jr. | CV OA GS |
| 2018 | Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex … | Joonho Lee | GS |
| 2018 | Perspective: Basic Understanding of Condensed Phases of Matter Via Packing Models | Salvatore Torquato | CV GS |
| 2018 | Perspective: How to Understand Electronic Friction? | Joseph Subotnik | CV GS |
| 2018 | Perturbed Path Integrals in Imaginary Time: Efficiently Modeling Nuclear Quantum Effects in Molecules and Materials | Robert A. DiStasio Jr. | CV OA GS |
| 2018 | Probing the Structure and Chemical Bonding of Auro-polyynes, Au(CºC)nAu– (n = 1−3), Using High-Resolution Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 2018 | Quantum Theory of Multiscale Coarse-Graining | Jaehyeok Jin | CV OA GS |
| 2018 | Single molecule studies reveal temperature independence of lifetime of dynamic heterogeneity in polystyrene | Laura J. Kaufman | GS |
| 2018 | Slow photoelectron velocity-map imaging of cold C7 and C9 | Marissa Weichman | CV OA |
| 2018 | Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory | Sharon Hammes-Schiffer | CV |
| 2018 | Thermally induced charge current through long molecules | Abraham Nitzan | CV OA |
| 2018 | Ultrafast photodissociation dynamics of 1,4-diiodobenzene | Peter Weber | CV |
| 2018 | Upside/Downside statistical mechanics of nonequilibrium Brownian motion. I. Distributions, moments, and correlation functions of a free particle | Abraham Nitzan | CV OA |
| 2018 | Upside/Downside statistical mechanics of nonequilibrium Brownian motion. II. Heat transfer and energy partitioning by a free brownian particle | Abraham Nitzan | CV OA |
| 2018 | Which probes can report intrinsic dynamic heterogeneity of a glass forming liquid? | Laura J. Kaufman | GS |
| 2017 | A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer | Nandini Ananth | GS |
| 2017 | Conformation-Selective Resonant Photoelectron Imaging from Dipole-Bound States of Cold 3-Hydroxyphenoxide | Lai-Sheng Wang | CV |
| 2017 | Density functional theory embedding with the orthogonality constrained basis set expansion procedure | Sharon Hammes-Schiffer | CV GS |
| 2017 | Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities | Sharon Hammes-Schiffer | CV GS |
| 2017 | Electronic structure of SmO and SmO– via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations | Marissa Weichman | CV OA |
| 2017 | Electron transfer at thermally heterogeneous molecule-metal interfaces | Abraham Nitzan | CV OA GS |
| 2017 | Electron-transfer-induced and phononic heat transport in molecular environments | Abraham Nitzan | CV OA GS |
| 2017 | Explaining the T, V-dependent dynamics of glass forming liquids: The cooperative free volume model tested against new simulation results | Jane E. G. Lipson | GS |
| 2017 | Exploring the Broadening and the Existence of Two Glass Transitions Due to Competing Interfacial Effects in Thin, Supported Polymer Films | Zahra Fakhraai | CV OA GS |
| 2017 | Extending the Range and Physical Accuracy of Coarse-Grained Models: Order Parameter Dependent Interactions | Jaehyeok Jin | CV OA GS |
| 2017 | Gaussian and plane-wave mixed density fitting for periodic systems | Timothy C Berkelbach | GS |
| 2017 | Linear and nonlinear spectroscopy from quantum master equations | Timothy C Berkelbach | GS |
| 2017 | Localized diabatization applied to excitons in molecular crystals | Joseph Subotnik | CV GS |
| 2017 | Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT | Tianyu Zhu | GS |
| 2017 | Low-lying vibronic level structure of the ground state of the methoxy radical: Slow-electron velocity map imaging (SEVI) spectra and K¨oppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations | Marissa Weichman | CV OA |
| 2017 | Probing the Remarkable Thermal Kinetics of Visual Rhodopsin with E181Q and S186A Mutants | E. Chui-Ying Yan | CV OA |
| 2017 | Prompt release of O 1D products upon UV excitation of CH2OO Criegee intermediates | Marsha I. Lester | GS |
| 2017 | Resonant Photoelectron Imaging of Deprotonated Uracil Anion via Vibrational Levels of a Dipole-Bound Excited State | Lai-Sheng Wang | CV |
| 2017 | Slow photoelectron velocity-map imaging of cold tert-butyl peroxide | Marissa Weichman | CV OA |
| 2017 | The dynamics of charge transfer with and without a barrier: A very simplified model of cyclic voltammetry | Joseph Subotnik | CV GS |
| 2017 | Tunneling effects in the unimolecular decay of (CH3) 2COO Criegee intermediates to OH radical products | Marsha I. Lester | GS |
| 2017 | Validating and implementing modified Filinov phase filtration in semiclassical dynamics | Nandini Ananth | GS |
| 2017 | Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations | Joseph Subotnik | CV GS |
| 2017 | What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events | Richard Stratt | CV OA |
| 2016 | A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit. | Joseph Subotnik | CV GS |
| 2016 | A Combined Photoelectron Spectroscopy and Relativistic Ab Initio Studies of the Electronic Structures of UFO and UFO− | Lai-Sheng Wang | CV |
| 2016 | A deterministic alternative to the full configuration interaction quantum Monte Carlo method | Joonho Lee | GS |
| 2016 | A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states. | Joseph Subotnik | CV GS |
| 2016 | An assessment of mean-field mixed semiclassical approaches: equilibrium populations and algorithm stability | Joseph Subotnik | CV GS |
| 2016 | Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products | Marsha I. Lester | GS |
| 2016 | Condensed phase electron transfer beyond the Condon approximation | Diptarka Hait | CV OA |
| 2016 | Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products | Marsha I. Lester | GS |
| 2016 | Direct observation of unimolecular decay of CH3CH2CHOO Criegee intermediates to OH radical products | Marsha I. Lester | GS |
| 2016 | Eigenvector method for umbrella sampling enables error analysis | Erik Thiede | GS |
| 2016 | Electronic friction near metal surfaces: a case where molecule-metal couplings depend on nuclear coordinates. | Joseph Subotnik | CV GS |
| 2016 | Gas phase vibrational spectroscopy of cold (TiO2)n – (n=3-8) clusters | Marissa Weichman | CV OA |
| 2016 | High-resolution photoelectron imaging of cryogenically cooled Fe4O– and Fe5O– | Marissa Weichman | CV OA |
| 2016 | Long-Range Correlated Dynamics in Ultra-thin Molecular Glass Films | Zahra Fakhraai | CV GS |
| 2016 | Manganese-Centered Tubular Boron Cluster − MnB16−: A New Class of Transition-Metal Molecules with High Coordination | Lai-Sheng Wang | CV GS |
| 2016 | Maximum efficiency of state-space models of nanoscale energy conversion devices | Abraham Nitzan | OA GS |
| 2016 | Molecular Electronic States Near Metal Surfaces at Equilibrium Using Potential of Mean Force and Numerical Renormalization Group Methods: Hysteresis Revisited. | Abraham Nitzan; Joseph Subotnik | CV OA GS |
| 2016 | Multicomponent density functional theory embedding formulation | Sharon Hammes-Schiffer | CV |
| 2016 | Observation and Characterization of the Smallest Borospherene, B28− and B28 | Lai-Sheng Wang | CV GS |
| 2016 | Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces | Xin Qi | GS |
| 2016 | On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics | Timothy C Berkelbach | GS |
| 2016 | On the Ultrafast Photo-Induced Dynamics of α-Terpinene | Peter Weber | CV |
| 2016 | On the widths of Stokes lines in Raman scattering | Abraham Nitzan | CV |
| 2016 | Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone | Gregory Sion Ezra | GS |
| 2016 | Photodissociation dynamics of the iodide-uracil (I− U) complex | Alice Kunin | GS |
| 2016 | Plasmon transmission through excitonic subwavelength gaps | Abraham Nitzan | CV OA |
| 2016 | Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals | Xin Qi | GS |
| 2016 | Probing the Electronic Structure and Au–C Chemical Bonding in AuCn– and AuCHn– (n = 2, 4, 6) Using High-Resolution Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 2016 | The inherent dynamics of isotropic- and nematic-phase liquid crystals | Richard Stratt | CV OA |
| 2016 | Time-Resolved Photoelectron Spectroscopy of a Dinuclear Pt(II) Complex: Tunneling Autodetachment from Both Singlet and Triplet Excited States of a Molecular Dianion | Lai-Sheng Wang | CV |
| 2016 | Transport, Geometrical and Topological Properties of Stealthy Disordered Hyperuniform Two-Phase Systems | Salvatore Torquato | CV OA GS |
| 2015 | B27−: Appearance of the Smallest Planar Boron Cluster Containing a Hexagonal Vacancy | Lai-Sheng Wang | CV |
| 2015 | Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF4] and [EMMIM][BF4] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions | Mark Johnson | CV OA |
| 2015 | Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach | Nandini Ananth | GS |
| 2015 | Dynamics of dipole-and valence bound anions in iodide-adenine binary complexes: A time-resolved photoelectron imaging and quantum mechanical investigation | Alice Kunin | GS |
| 2015 | Electron accommodation dynamics in the DNA base thymine | Alice Kunin | GS |
| 2015 | Electrospray Photoelectron Spectroscopy: From Multiply-Charged Anions to Ultracold Anions | Lai-Sheng Wang | CV GS |
| 2015 | Erratum:“Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture”[J. Chem. Phys. 142, 234106 (2015)] related record | Joseph Subotnik | GS |
| 2015 | Extending the applicability of Redfield theories into highly non-Markovian regimes | Timothy C Berkelbach | GS |
| 2015 | First-order derivative couplings between excited states from adiabatic TDDFT response theory. | Joseph Subotnik | CV GS |
| 2015 | Frictional effects near a metal surface | Joseph Subotnik; Abraham Nitzan | CV OA GS |
| 2015 | Hard Convex Lens-Shaped Particles: Densest-Known Packings and Phase Behavior | Salvatore Torquato | CV OA |
| 2015 | How large are nonadiabatic effects in atomic and diatomic systems? | Sharon Hammes-Schiffer | CV |
| 2015 | Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion | Sharon Hammes-Schiffer | CV |
| 2015 | Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems | Sharon Hammes-Schiffer | CV |
| 2015 | Observation of Dipole-Bound State and High-Resolution Photoelectron Imaging of Cold Acetate Anions | Lai-Sheng Wang | CV |
| 2015 | Photoelectron Spectroscopy and Theoretical Studies of Gaseous Uranium Hexachlorides in Different Oxidation States: UCl6q– (q = 0−2) | Lai-Sheng Wang | CV |
| 2015 | Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach | Sharon Hammes-Schiffer | CV GS |
| 2015 | Revealing and resolving degeneracies in stretching exponents in temporally heterogeneous environments | Laura J. Kaufman | GS |
| 2015 | Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical) | Joseph Subotnik | CV GS |
| 2015 | Surface hopping, transition state theory and decoherence II: Thermal rate constants and detailed balance. | Joseph Subotnik | CV GS |
| 2015 | Surface hopping, transition state theory and decoherence I: Scattering theory and time-reversibility. | Joseph Subotnik | CV GS |
| 2015 | Surface hopping with a manifold of electronic states. II. Application to the many- body Anderson-Holstein model | Abraham Nitzan; Joseph Subotnik | CV OA GS |
| 2015 | Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. | Abraham Nitzan; Joseph Subotnik | CV OA GS |
| 2015 | Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture (vol 142, 234106, 2015) | Joseph Subotnik | GS |
| 2015 | Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. | Joseph Subotnik | CV GS |
| 2015 | The Effect of Chemical Structure on the Stability of Physical Vapor Deposited Glasses of 1,3,5-triarylbenzene | Zahra Fakhraai; Patrick J. Walsh | CV OA GS |
| 2015 | Theoretical prediction of free-energy landscapes for complex self-assembly | William M. Jacobs | CV OA |
| 2015 | Velocity map imaging of O-atom products from UV photodissociation of the CH2OO Criegee intermediate | Marsha I. Lester | GS |
| 2015 | Vibrationally-Resolved Photoelectron Spectroscopy of the Tetracyanoquinodimethane (TCNQ) Anion and Accurate Determination of the Electron Affinity of TCNQ | Lai-Sheng Wang | CV |
| 2015 | Vibrational State-Selective Autodetachment Photoelectron Spectroscopy from Dipole-Bound States of Cold 2-Hydroxyphenoxide: o-HO(C6H4)O─ | Lai-Sheng Wang | CV |
| 2015 | Water Network-Mediated, Electron-Induced Proton Transfer in Anionic [C5H5N·(H2O)n]¯ Clusters | Mark Johnson | CV OA |
| 2014 | A Photoelectron Spectroscopic and Ab Initio Study of the Structures and Chemical Bonding of the B25− Cluster | Lai-Sheng Wang | CV |
| 2014 | Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories. | Joseph Subotnik | CV GS |
| 2014 | Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation. | Joseph Subotnik | CV GS |
| 2014 | Direct production of OH radicals upon CH overtone activation of (CH3) 2COO Criegee intermediates | Marsha I. Lester | GS |
| 2014 | Erratum: “The inherent dynamics of a molecular liquid: Geodesic pathways through the potential energy landscape of a liquid of linear molecules” [J. Chem. Phys. 140, 174503 (2014)] related record | Richard Stratt | CV OA |
| 2014 | Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence. | Joseph Subotnik | CV GS |
| 2014 | Facilitation of Interfacial Dynamics in Entangled Polymer Films | Zahra Fakhraai | CV OA GS |
| 2014 | He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying Tag Effects in Cryogenic Ion Vibrational Predissociation (CIVP) spectroscopy | Mark Johnson | CV OA |
| 2014 | High-Resolution Photoelectron Imaging of Cold C60− Anions and Accurate Determination of the Electron Affinity of C60 | Lai-Sheng Wang | CV GS |
| 2014 | High Resolution Photoelectron Imaging of UO– and UO2– and the Low-Lying Electronic States and Vibrational Frequencies of UO and UO2 | Lai-Sheng Wang | CV |
| 2014 | How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory. | Joseph Subotnik | CV GS |
| 2014 | Long-Range Correlation Energy Calculated from Coupled Atomic Response Functions | Robert A. DiStasio Jr. | CV GS |
| 2014 | Microscopic theory of singlet exciton fission. III. Crystalline pentacene | Timothy C Berkelbach | GS |
| 2014 | Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales | Sharon Hammes-Schiffer | CV |
| 2014 | Nonstatistical dynamics on the caldera | Gregory Sion Ezra | GS |
| 2014 | Phase separation in solutions with specific and nonspecific interactions | William M. Jacobs | CV OA |
| 2014 | Probing the Electronic and Vibrational Structure of Au2Al2– and Au2Al2 Using Photoelectron Spectroscopy and High Resolution Photoelectron Imaging | Lai-Sheng Wang | CV |
| 2014 | Probing the Electronic Structure and Au–C Chemical Bonding in AuC2– and AuC2 Using High-Resolution Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 2014 | Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O–O photodissociation channels. | Joseph Subotnik; Marsha I. Lester | CV GS |
| 2014 | Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation | Gregory Sion Ezra | GS |
| 2014 | Rovibronic structure in slow photoelectron velocity-map imaging spectroscopy of CH2CN−and CD2CN− | Marissa Weichman | CV OA |
| 2014 | Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine | Peter Weber | CV OA |
| 2014 | Slow photoelectron velocity-map imaging spectroscopy of the Fe3O−and Co3O−anions | Marissa Weichman | CV OA |
| 2014 | Strong Electron Correlation in UO2−: A Photoelectron Spectroscopy and Relativistic Quantum Chemistry Study | Lai-Sheng Wang | CV |
| 2014 | The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water | Roberto Car; Robert A. DiStasio Jr. | CV OA GS |
| 2014 | The inherent dynamics of a molecular liquid: Geodesic pathways through the potential energy landscape of a liquid of linear molecules | Richard Stratt | CV OA |
| 2014 | The role of particle shape in active depletion | Angelo Cacciuto | GS |
| 2014 | Vibronic structure of VO2 probed by slow photoelectron velocity-map imaging spectroscopy | Marissa Weichman | CV OA |
| 2013 | A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24− cluster | Lai-Sheng Wang | CV GS |
| 2013 | A Photoelectron Spectroscopy and Density Functional Study of Di-Tantalum Boride Clusters: Ta2Bx– (x = 2–5) | Lai-Sheng Wang | CV |
| 2013 | Bond breaking in a Morse chain under tension: Fragmentation patterns, higher index saddles, and bond healing | Gregory Sion Ezra | GS |
| 2013 | Can We Derive Tully’s Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but only with Decoherence | Joseph Subotnik | CV GS |
| 2013 | Communication: An Inexpensive, Variational, Almost Black-Box, Almost Size-Consistent, Correction to Configuration Interaction Singles for Valence Excited States. | Joseph Subotnik | CV GS |
| 2013 | Communication: Designed Diamond Ground State via Optimized Isotropic Monotonic Pair Potentials | Salvatore Torquato | CV OA GS |
| 2013 | Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties | Joseph Subotnik | CV GS |
| 2013 | Communication: Ultraviolet photodissociation dynamics of the simplest Criegee intermediate CH2OO | Marsha I. Lester | GS |
| 2013 | Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles | Joseph Subotnik | CV GS |
| 2013 | Electric force microscopy of semiconductors: Theory of cantilever frequency fluctuations and noncontact friction | John A. Marohn | GS |
| 2013 | Geometric and Electronic Factors in the Rational Design of Transition-Metal-Centered Boron Molecular Wheels | Lai-Sheng Wang | CV |
| 2013 | High Resolution Photoelectron Imaging of Au2– | Lai-Sheng Wang | CV |
| 2013 | How a solute-pump/solvent-probe spectroscopy can reveal structural dynamics: Polarizability response spectra as a two-dimensional solvation spectroscopy | Richard Stratt | CV OA |
| 2013 | Induced spin filtering in electron transmission through chiral molecular layers adsorbed on metals with strong spin-orbit coupling | Abraham Nitzan | CV GS |
| 2013 | Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem | Robert A. DiStasio Jr. | CV GS |
| 2013 | Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF4] through cryogenic ion spectroscopy | Mark Johnson | CV OA |
| 2013 | Light-induced electronic non-equilibrium in plasmonic particles | Abraham Nitzan | CV OA GS |
| 2013 | Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes | Nandini Ananth | GS |
| 2013 | Microscopic theory of singlet exciton fission. I. General formulation | Timothy C Berkelbach | GS |
| 2013 | Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange | Timothy C Berkelbach | GS |
| 2013 | Nonequilibrium Static Growing Length Scales in Supercooled Liquids on Approaching the Glass Transition | Salvatore Torquato | CV GS |
| 2013 | Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points | Gregory Sion Ezra | GS |
| 2013 | Observation of Linear to Planar Structural Transition in Sulfur-Doped Gold Clusters: AuxS– (x = 2–5) | Lai-Sheng Wang | CV |
| 2013 | On the Structures and Bonding in Boron-Gold Alloy Clusters: B6Aun– and B6Aun (n = 1-3) | Lai-Sheng Wang | CV |
| 2013 | On the Way to the Highest Coordination Number in the Planar Metal-Centred Aromatic Ta©B10− Cluster: Evolution of the Structures of TaBn− (n = 3 – 8) | Lai-Sheng Wang | CV |
| 2013 | Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: anharmonic analysis of protonated 1,8-disubstituted naphthalene ions | Mark Johnson | CV OA |
| 2013 | Phase separation of mixed polymer brushes on surfaces with nonuniform curvature | Angelo Cacciuto | GS |
| 2013 | Photoelectron Spectroscopy of Boron-Gold Alloy Clusters and Boron Boronyl Clusters: B3Aun– and B3(BO)n– (n = 1, 2) | Lai-Sheng Wang | CV |
| 2013 | Pi and Sigma Double Conjugations in Boronyl Polyboroene Nanoribbons: Bn(BO)2– and Bn(BO)2 (n = 5-12) | Lai-Sheng Wang | CV |
| 2013 | Polaron formation: Ehrenfest dynamics vs. exact results | Abraham Nitzan | CV GS |
| 2013 | Predicting phase behavior in multicomponent mixtures | William M. Jacobs | CV OA |
| 2013 | Probing the Electronic Structures of Low Oxidation-State Uranium Fluoride Molecules UFx− (x = 2−4) | Lai-Sheng Wang | CV |
| 2013 | Quantum Transport With Two Interacting Conduction Channels | Abraham Nitzan | CV OA |
| 2013 | Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems | Sharon Hammes-Schiffer | CV |
| 2013 | Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation | Sharon Hammes-Schiffer | CV |
| 2013 | Resonant Photoelectron Spectroscopy of Au2– via a Feshbach State Using High-Resolution Photoelectron Imaging | Lai-Sheng Wang | CV |
| 2013 | Self-interaction corrected density functional calculations of molecular Rydberg states | Peter Weber | CV OA |
| 2013 | Single molecule probe reports of dynamic heterogeneity in supercooled ortho-terphenyl | Laura J. Kaufman | GS |
| 2013 | Slow photoelectron velocity-map imaging spectroscopy of the C9H7 (indenyl) and C13H9 (fluorenyl) anions | Marissa Weichman | CV OA |
| 2013 | UV spectroscopic characterization of an alkyl substituted Criegee intermediate CH3CHOO | Marsha I. Lester | GS |
| 2013 | Vibrational fine structure of C5 via anion slow photoelectron velocity-map imaging | Marissa Weichman | CV OA |
| 2013 | Vibrational Spectroscopy of Au4 from High Resolution Photoelectron Imaging | Lai-Sheng Wang | CV |
| 2012 | Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | CV |
| 2012 | A Photoelectron Spectroscopy and Ab Initio Study of B21–: Negatively Charged Boron Clusters Continue to Be Planar at 21 | Lai-Sheng Wang | CV GS |
| 2012 | Charge carrier dynamics and interactions in electric force microscopy | John A. Marohn | GS |
| 2012 | Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost. | Joseph Subotnik | CV GS |
| 2012 | Density and Birefringence of a Highly Stable α,α,β-trisnaphthylbenzene Glass | Zahra Fakhraai | CV OA GS |
| 2012 | Effect of Dimensionality on the Continuum Percolation of Overlapping Hyperspheres and Hypercubes | Salvatore Torquato | CV OA GS |
| 2012 | Effect of Dimensionality on the Continuum Percolation of Overlapping Hyperspheres and Hypercubes: II. Simulation Results and Analyses | Salvatore Torquato | CV OA GS |
| 2012 | Erratum:" How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence"[J. Chem. Phys. 137, 22A513 (2012)] related record | Joseph Subotnik | GS |
| 2012 | How dominant is the most efficient pathway through the potential energy landscape of a slowly diffusing disordered system? | Richard Stratt | CV OA |
| 2012 | How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence. | Joseph Subotnik | CV GS |
| 2012 | Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation | Sharon Hammes-Schiffer | CV GS |
| 2012 | Optimal diabatic states based on solvation parameters. | Joseph Subotnik | CV GS |
| 2012 | Photoelectron Spectroscopy and Ab Initio Study of Boron-Carbon Mixed Clusters – CB9− and C2B8− | Lai-Sheng Wang | CV |
| 2012 | Photoelectron Spectroscopy and the Electronic Structure of the Uranyl Tetrachloride Dianion: UO2Cl42− | Lai-Sheng Wang | CV |
| 2012 | Photoelectron Spectroscopy and Theoretical Studies of UF5− and UF6− | Lai-Sheng Wang | CV |
| 2012 | Photoelectron Spectroscopy of Cold UF5− | Lai-Sheng Wang | CV |
| 2012 | Probing the Structures and Chemical Bonding of Boron-Boronyl Clusters Using Photoelectron Spectroscopy and Computational Chemistry: B4(BO)n– (n = 1–3) | Lai-Sheng Wang | CV |
| 2012 | Probing the Structures of Neutral Boron Clusters Using IR/VUV Two Color Ionization: B11, B16, and B17 | Lai-Sheng Wang | CV GS |
| 2012 | Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics | Timothy C Berkelbach | GS |
| 2012 | Reduced density matrix hybrid approach: Application to electronic energy transfer | Timothy C Berkelbach | GS |
| 2012 | Slow photoelectron velocity-map imaging spectroscopy of cold negative ions | Marissa Weichman | CV OA |
| 2012 | Structural characterization of electron-induced proton transfer in the formic acid dimer anion, (HCOOH)2 ¯, with vibrational and photoelectron spectroscopies | Mark Johnson | CV OA |
| 2012 | Ultrafast structural and isomerization dynamics in the Rydberg-exited Quadricyclane – Norbornadiene System | Peter Weber | CV OA |
| 2012 | Vibrational energy relaxation of large-amplitude vibrations in liquids | Richard Stratt | CV OA |
| 2012 | Vibrational Fano Resonances in Dipole-Bound Anions | Mark Johnson | CV OA |
| 2011 | All-Boron Analogues of Aromatic Hydrocarbons: B17– and B18– | Lai-Sheng Wang | CV GS |
| 2011 | Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach | Sharon Hammes-Schiffer | CV |
| 2011 | Analysis of the HOOO torsional potential | Marsha I. Lester | GS |
| 2011 | Analytical derivative couplings between configuration-interaction-singles states with built-in electron translation factors for translational invariance. | Joseph Subotnik | CV GS |
| 2011 | A New Approach to Decoherence and Momentum Rescaling in the Surface Hopping Algorithm. | Joseph Subotnik | CV GS |
| 2011 | Communication: A new spectroscopic window on hydroxyl radicals using UV+ VUV resonant ionization | Marsha I. Lester | GS |
| 2011 | Communication: A Packing of Truncated Tetrahedra that Nearly Fills All of Space and Its Melting Properties | Salvatore Torquato | CV OA GS |
| 2011 | Communication: Configuration Interaction Singles Has a Large Systematic Bias Against Charge-Transfer States. | Joseph Subotnik | CV GS |
| 2011 | Communication: Momentum-resolved quantum interference in optically excited surface states | Xiaoyang Zhu | OA GS |
| 2011 | Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus’ Golden-Rule Rate: The Decoherence Problem Cannot Be Ignored. | Joseph Subotnik | CV GS |
| 2011 | Decoherence and surface hopping: "When can averaging over initial conditions help capture the effects of wave packet separation?" | Joseph Subotnik | CV GS |
| 2011 | Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles. | Joseph Subotnik | CV GS |
| 2011 | Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods | Nandini Ananth | GS |
| 2011 | Free energy of alternating two-component polymer brushes on cylindrical templates | Angelo Cacciuto | GS |
| 2011 | Index k saddles and dividing surfaces in phase space with applications to isomerization dynamics | Gregory Sion Ezra | GS |
| 2011 | Inherent Structures for a Soft Long-Range Interaction in Two-Dimensional Many-Particle Systems | Salvatore Torquato | CV OA |
| 2011 | Interpreting single turnover catalysis measurements with constrained mean dwell times | Peng Chen | GS |
| 2011 | Isomerization kinetics of a strained Morse oscillator ring | Gregory Sion Ezra | GS |
| 2011 | Kinetics of Electron Attachment to SF3CN, SF3C6F5, and SF3 and Mutual Neutralization of Ar+ with CN- and C6F5-. | Nilay Hazari | CV OA |
| 2011 | Manifestations of probe presence on probe dynamics in supercooled liquids | Laura J. Kaufman | GS |
| 2011 | Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms | Sharon Hammes-Schiffer | CV |
| 2011 | Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction. | Joseph Subotnik | CV GS |
| 2011 | Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. | Joseph Subotnik | CV GS |
| 2011 | Structural Dynamics and Energy Flow in Rydberg-Excited Clusters of N,N- Dimethylisopropylamine | Peter Weber | CV OA |
| 2011 | Structure Evolution of Gold Cluster Anions between the Planar and Cage Structures by Isoelectronic Substitution: Aun– (n = 13 - 15) and MAun– (n = 12 - 14; M = Ag, Cu) | Lai-Sheng Wang | CV |
| 2011 | Unusual Ground States via Monotonic Convex Pair Potentials | Salvatore Torquato | CV GS |
| 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 | CV GS |
| 2010 | Augmented Ehrefenst Dynamics Yields a Rate for Surface Hopping. | Joseph Subotnik | CV GS |
| 2010 | Crystallization of hard aspherical particles | Angelo Cacciuto | GS |
| 2010 | Exact nonadditive kinetic potentials for embedded density functional theory | Nandini Ananth | GS |
| 2010 | Exact quantum statistics for electronically nonadiabatic systems using continuous path variables | Nandini Ananth | GS |
| 2010 | Exploiting classical nucleation theory for reverse self-assembly | Angelo Cacciuto | GS |
| 2010 | Ghost Transmission: How large basis sets can make electron transport calculations worse. | Joseph Subotnik | CV GS |
| 2010 | Isomer Identification and Resolution in Small Gold Clusters | Lai-Sheng Wang | CV GS |
| 2010 | Kinetics Following Addition of Sulfur Fluorides to a Weakly Ionized Plasma from 300 K to 500 K: Rate Constants and Product Determinations for Ion-ion Mutual Neutralization and Thermal Electron Attachment to SF5, SF3, and SF2-. | Nilay Hazari | CV OA |
| 2010 | Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | CV |
| 2010 | Observation of Earlier Two to Three Dimensional Structural Transition in Gold Cluster Anions by Isoelectronic Substitution: MAun– (n = 8–11; M = Ag, Cu) | Lai-Sheng Wang | CV |
| 2010 | On the phase behavior of hard aspherical particles | Angelo Cacciuto | GS |
| 2010 | Phase behavior of repulsive polymer-tethered colloids | Angelo Cacciuto | GS |
| 2010 | Phase space structure and dynamics for the Hamiltonian isokinetic thermostat | Gregory Sion Ezra | GS |
| 2010 | Preferential solvation dynamics in liquids: How geodesic pathways through the potential energy landscape reveal mechanistic details about solute relaxation in liquids | Richard Stratt | CV OA |
| 2010 | Steady state current transfer and scattering theory | Abraham Nitzan | CV OA |
| 2010 | Stepwise Hydration of the Cyanide Anion: A Temperature-Controlled Photoelectron Spectroscopy and Ab Initio Computational Study of CN–(H2O)n (n = 2–5) | Lai-Sheng Wang | CV |
| 2010 | Unidirectional hopping transport of interacting particles on a finite chain | Abraham Nitzan | CV GS |
| 2009 | Chain fluids: Contrasts of theoretical and simulation approaches, and comparison with experimental alkane properties | Jane E. G. Lipson | GS |
| 2009 | CO Chemisorption on the Surfaces of the Golden Cages | Lai-Sheng Wang | CV |
| 2009 | Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde | Sharon Hammes-Schiffer | CV |
| 2009 | Dispersion-Corrected Møller-Plesset Second-Order Perturbation Theory | Robert A. DiStasio Jr. | CV OA GS |
| 2009 | Electrochemical proton-coupled electron transfer: Beyond the golden rule | Sharon Hammes-Schiffer | CV |
| 2009 | Erratum:“Phase diagram of Hertzian spheres”[J. Chem. Phys. 131, 044514 (2009)] related record | Angelo Cacciuto | GS |
| 2009 | Experimental and Theoretical Investigation of 3-Dimensional Nitrogen-Doped Aluminum Cluster Al8N– and Al8N | Lai-Sheng Wang | CV |
| 2009 | Fluid mixtures: Contrasts of theoretical and simulation approaches, and comparison with experimental alkane properties | Jane E. G. Lipson | GS |
| 2009 | Head-Gordon M and Scheffler M | Robert A. DiStasio Jr. | GS |
| 2009 | Microcanonical rates, gap times, and phase space dividing surfaces | Gregory Sion Ezra | GS |
| 2009 | Nonequilibrium Steady State Transport via the Reduced Density Matrix Operator. | Abraham Nitzan; Joseph Subotnik | CV OA GS |
| 2009 | Optimizing the switching function for nonequilibrium free-energy calculations: An on-the-fly approach | Timothy C Berkelbach | GS |
| 2009 | Phase diagram of Hertzian spheres | Angelo Cacciuto | GS |
| 2009 | Photoelectron Imaging of Multiply Charged Anions: Effects of Intramolecular Coulomb Repulsion and Photoelectron Kinetic Energies on Photoelectron Angular Distributions | Lai-Sheng Wang | CV |
| 2009 | Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics | Sharon Hammes-Schiffer | CV |
| 2009 | Properties of the exact universal functional in multicomponent density functional theory | Sharon Hammes-Schiffer | CV GS |
| 2009 | Raman scattering in current carrying molecular junctions | Abraham Nitzan | CV GS |
| 2009 | Spatial and temporal heterogeneity in supercooled glycerol: Evidence from wide field single molecule imaging | Laura J. Kaufman | GS |
| 2009 | Structural Characterization of (C2H2)1-6 + Cluster Ions by Vibrational Predissociation Spectroscopy | Mark Johnson | CV OA |
| 2009 | The Initial and Final States of Electron and Energy Transfer Processes: Diabatization According to System-Solvent Interactions. | Joseph Subotnik | CV GS |
| 2009 | Tuning the Electronic Properties of the Golden Buckyball by Endohedral Doping: M@Au16– (M = Ag, Zn, In) | Lai-Sheng Wang | CV |
| 2008 | Advances in mechanical detection of magnetic resonance | John A. Marohn | GS |
| 2008 | Argon cluster-mediated isolation and vibrational spectra of peroxy and nominally D3h isomers of CO3 - and NO3 - | Mark Johnson | CV OA |
| 2008 | Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization. | Joseph Subotnik | CV GS |
| 2008 | Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation | Sharon Hammes-Schiffer | CV |
| 2008 | Dielectric fluctuations in force microscopy: Noncontact friction and frequency jitter | John A. Marohn | GS |
| 2008 | Exploring the correlation between network structure and electron binding energy in the (H2O)7 - cluster through isomer photoselected vibrational predissociation spectroscopy and ab initio calculations: Addressing complexity beyond types I-III | Mark Johnson | CV OA |
| 2008 | Gaussian-Core Model Phase Diagram and Pair Correlations in High Euclidean Dimensions | Salvatore Torquato | CV OA GS |
| 2008 | High Resolution and Low-Temperature Photoelectron Spectroscopy of an Oxygen-Linked Fullerene Dimer Dianion: C120O2– | Lai-Sheng Wang | CV |
| 2008 | Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions | Sharon Hammes-Schiffer | CV GS |
| 2008 | Isolating the spectra of cluster ion isomers using Ar-“tag”-mediated IR-IR double resonance within the vibrational manifolds: Application to NO2 - . H2O | Mark Johnson | CV OA |
| 2008 | Low-Lying Isomers of the B9– Boron Cluster: the Planar Molecular Wheel versus Three-Dimensional Structures | Lai-Sheng Wang | CV GS |
| 2008 | Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces | Sharon Hammes-Schiffer | CV GS |
| 2008 | Multibody Scattering, Correlation, Molecular Conduction and the 0.7 Anomaly | Joseph Subotnik; Abraham Nitzan | CV OA GS |
| 2008 | Negative Electron Binding Energies Observed in a Triply Charged Anion: Photoelectron Spectroscopy of 1- Hydroxy-3,6,8-Pyrene-Trisulfonate (HPTS3–) | Lai-Sheng Wang | CV |
| 2008 | Observation of ν1+ νn combination bands of the HOOO and DOOO radicals using infrared action spectroscopy | Marsha I. Lester | GS |
| 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 | CV GS |
| 2008 | Probing isomer interconversion in anionic water clusters using an Ar-mediated pump-probe approach: Combining vibrational predissociation and velocity-map photoelectron imaging spectroscopies | Mark Johnson | CV OA |
| 2008 | Probing the Electronic and Structural Properties of Doped Aluminum Clusters: MAl12− (M = Li, Cu, and Au) | Lai-Sheng Wang | CV |
| 2008 | The Limits of Local Correlation Theory: Electronic Delocalization and Chemically Smooth Potential Energy Surfaces. | Joseph Subotnik | CV GS |
| 2007 | Configurational Entropy of Binary Hard-Disk Glasses: Nonexistence of an Ideal Glass Transition | Salvatore Torquato | CV OA GS |
| 2007 | Electronic quenching of OH AΣ+ 2 radicals in single collision events with molecular hydrogen: Quantum state distribution of the OH XΠ2 products | Marsha I. Lester | GS |
| 2007 | Evolution of the Electronic Properties of Snn– Clusters ( n = 4–45) and the Semiconductor-to-Metal Transition | Lai-Sheng Wang | CV |
| 2007 | Fragmentation kinetics of a Morse oscillator chain under tension | Gregory Sion Ezra | GS |
| 2007 | Global perspectives on the energy landscapes of liquids, supercooled liquids, and glassy systems: Geodesic pathways through the potential energy landscape | Richard Stratt | CV |
| 2007 | Global perspectives on the energy landscapes of liquids, supercooled liquids, and glassy systems: The potential energy landscape ensemble | Richard Stratt | CV OA |
| 2007 | Infrared Multiple Photon Dissociation of the Hydrated Electron Clusters (H2O)15-50 - | Mark Johnson | CV OA |
| 2007 | Isomer-specific spectroscopy of the (H2O)8 - cluster anion in the intramolecular bending region by selective photodepletion of the more weakly electron binding species (isomer II) | Mark Johnson | CV OA |
| 2007 | Probe particles alter dynamic heterogeneities in simple supercooled systems | Laura J. Kaufman | GS |
| 2007 | Product branching between reactive and nonreactive pathways in the collisional quenching of OH AΣ+ 2 radicals by H2 | Marsha I. Lester | GS |
| 2007 | Resolved: Electronic states underneath broad absorptions | Peter Weber | CV OA |
| 2007 | Semiclassical description of electronically nonadiabatic dynamics via the initial value representation | Nandini Ananth | GS |
| 2007 | Theoretical and infrared spectroscopic investigation of the O2 -·benzene and O4 -·benzene complexes | Mark Johnson | CV OA |
| 2006 | A Near Linear Scaling Smooth Coupled Cluster Algorithm For Electronic Structure. | Joseph Subotnik | CV GS |
| 2006 | Delocalized electron resonance at the alkanethiolate self-assembled monolayer∕Au(111) interface | Xiaoyang Zhu | OA GS |
| 2006 | Determination of the CO3 - Bond Strength via the Resonant Two-Photon Photodissociation Threshold: Electronic and Vibrational Spectroscopy of CO3 - · Arn | Mark Johnson | CV OA |
| 2006 | Direct imaging of repulsive and attractive colloidal glasses | Laura J. Kaufman | GS |
| 2006 | Dual-Basis Second-Order Møller-Plesset Perturbation Theory: A Reduced Cost Reference for Correlation Calculations | Robert A. DiStasio Jr. | CV OA GS |
| 2006 | Electron transfer mechanism and the locality of the system-bath interaction: A comparison of local, semilocal, and pure dephasing models. | Abraham Nitzan | CV OA GS |
| 2006 | Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase | Sharon Hammes-Schiffer | CV |
| 2006 | Free Tetra- and Hexa-Coordinated Platinum-Cyanide Dianions, Pt(CN)42– and Pt(CN)62–. A Combined Photodetachment Photoelectron Spectroscopic and Theoretical Study | Lai-Sheng Wang | CV |
| 2006 | Global Phase Diagram of the Honeycomb Potential | Salvatore Torquato | CV OA |
| 2006 | Gold as Hydrogen. Structural and Electronic Properties and Chemical Bonding in Si3Au3+/0/- and Comparisons to Si3H3+/0/- | Lai-Sheng Wang | CV GS |
| 2006 | Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath | Sharon Hammes-Schiffer | CV GS |
| 2006 | Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes | Sharon Hammes-Schiffer | CV GS |
| 2006 | Infrared overtone spectroscopy and vibrational analysis of a Fermi resonance in nitric acid: Experiment and theory | Marsha I. Lester | GS |
| 2006 | Linear Scaling Density Fitting. | Joseph Subotnik | CV GS |
| 2006 | On the Structure and Chemical Bonding of Si62– and Si62– in NaSi6– upon Na+ Coordination | Lai-Sheng Wang | CV |
| 2006 | Optical properties of current carrying molecular wires | Abraham Nitzan | CV OA GS |
| 2006 | Photoelectron Spectroscopy of AlnD2– (n = 3-15): Observation of Chemisorption and Physisorption of Di-Deuterium on Aluminum Cluster Anions | Lai-Sheng Wang | CV |
| 2006 | Planar Nitrogen-Doped Aluminum Clusters AlxN– (x = 3-5) | Lai-Sheng Wang | CV |
| 2006 | Probing the Electronic Properties of Dichromium Oxide Clusters Cr2On– (n = 1-7) Using Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 2006 | Reversible measure-preserving integrators for non-Hamiltonian systems | Gregory Sion Ezra | GS |
| 2006 | Spectroscopy and femtosecond dynamics of the ring-opening reaction of 1,3-cyclohexadiene | Peter Weber | CV OA |
| 2006 | The molecular origins of nonlinear response in solute energy relaxation: The example of high-energy rotational relaxation | Richard Stratt | CV OA |
| 2005 | (2+ 1) Resonance-enhanced ionization spectroscopy of a state-selected beam of OH radicals | Marsha I. Lester | GS |
| 2005 | A local correlation model that yields intrinsically smooth potential-energy surfaces. | Joseph Subotnik | CV GS |
| 2005 | A localized basis that allows fast and accurate second order Moller Plesset calculations. | Joseph Subotnik | CV GS |
| 2005 | A localized basis that allows fast and accurate second-order Møller-Plesset calculations related record | Joseph Subotnik | GS |
| 2005 | Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems | Sharon Hammes-Schiffer | CV |
| 2005 | Chemisorption Sites of CO on Small Gold Clusters and Transitions from Chemisorption to Physisorption | Lai-Sheng Wang | CV GS |
| 2005 | Classical and quantum mechanics of diatomic molecules in tilted fields | Gregory Sion Ezra | GS |
| 2005 | Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | CV |
| 2005 | Fast localized orthonormal virtual orbitals that depend smoothly on nuclear coordinates. | Joseph Subotnik | CV GS |
| 2005 | Heat rectification in molecular junctions | Abraham Nitzan | CV OA GS |
| 2005 | Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acid | Marsha I. Lester | GS |
| 2005 | Investigation of isotope effects with the nuclear-electronic orbital approach | Sharon Hammes-Schiffer | CV GS |
| 2005 | Mid infrared characterization of the NH4 +· (H2O)n clusters in the neighborhood of the n = 20 magic number | Mark Johnson | CV OA |
| 2005 | Nuclear-electronic orbital nonorthogonal configuration interaction approach | Sharon Hammes-Schiffer | CV GS |
| 2005 | Path Integral computations of tunneling processes | Abraham Nitzan | CV OA |
| 2005 | Photoelectron Spectroscopy and Ab Initio Study of the Doubly-Antiaromatic B62– Dianion in the LiB6– Cluster | Lai-Sheng Wang | CV GS |
| 2005 | Photoelectron spectroscopy of the [Glycine· (H2O)1,2]- clusters: Sequential hydration shifts and observation of isomers | Mark Johnson | CV OA |
| 2005 | Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | CV GS |
| 2005 | Second OH overtone excitation and statistical dissociation dynamics of peroxynitrous acid | Marsha I. Lester | GS |
| 2005 | The effect of density on the properties of short chain fluids | Jane E. G. Lipson | GS |
| 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 | CV OA |
| 2005 | Ultrafast table-top laser pump - x-ray probe measurement of solvated Fe(CN)64- | Christoph Rose-Petruck | CV OA GS |
| 2005 | Using image resonances to probe molecular conduction at the n-heptane∕Au(111) interface | Xiaoyang Zhu | OA GS |
| 2005 | Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60– Anions | Lai-Sheng Wang | CV GS |
| 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 | CV OA |
| 2004 | An efficient method for calculating maxima of homogenous functions of orthogonal matrices. Applications to localized occupied orbitals. | Joseph Subotnik | CV GS |
| 2004 | Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions | Sharon Hammes-Schiffer | CV GS |
| 2004 | Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water | Roberto Car | GS |
| 2004 | Comparison of lattice and continuum treatments of n-alkanes with experimental data | Jane E. G. Lipson | GS |
| 2004 | Competition between Linear and Cyclic Structures in Mono-Chromium Carbide Clusters, CrCn– and CrCn (n = 2-8): A Photoelectron Spectroscopy and Density Functional Study | Lai-Sheng Wang | CV |
| 2004 | Coupled ion and network dynamics in polymer electrolytes: Monte Carlo study of a lattice model | Abraham Nitzan | CV OA GS |
| 2004 | Icosahedral Gold Cage Clusters: M@Au12– (M = V, Nb, and Ta) | Lai-Sheng Wang | CV GS |
| 2004 | Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips | Abraham Nitzan | CV OA GS |
| 2004 | Infrared spectrum and stability of a π-type hydrogen-bonded complex between the OH and reactants | Marsha I. Lester | GS |
| 2004 | Multiphonon vibrational relaxation in liquids: Should it lead to an exponential-gap law? | Richard Stratt | CV OA |
| 2004 | Observation of Au2H- Impurity in Pure Gold Clusters: A Photoelectron Spectroscopy and Density Functional Study on Au2H– and Au2D– | Lai-Sheng Wang | CV |
| 2004 | Predissociation spectroscopy of the argon-solvated H5O2 + "Zundel" cation in the 1000 - 1900 cm-1 region. | Mark Johnson | CV OA |
| 2004 | Preparation and photoelectron spectrum of the glycine molecular anion: Assignment to a dipole-bound electron species with a high-dipole moment, non-zwitterionic form of the neutral core. | Mark Johnson | CV OA |
| 2004 | Semiclassical calculation of the vibrational echo | Gregory Sion Ezra | GS |
| 2004 | Spectroscopic implications of the coupling of unquenched angular momentum to rotation in OH-containing complexes | Marsha I. Lester | GS |
| 2004 | Structure of the NaxClx+1– (x = 1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy | Lai-Sheng Wang | CV GS |
| 2004 | The Spin-Boson Problem | Abraham Nitzan | CV |
| 2004 | The workings of a molecular thermometer: The vibrational excitation of carbon tetrachloride by a solvent | Richard Stratt | CV OA |
| 2003 | A Rate Constant Expression for Charge Transfer through Fluctuating Bridge | Abraham Nitzan | CV OA GS |
| 2003 | Aspects of Correlation Function Realizability | Salvatore Torquato | CV OA GS |
| 2003 | Decay dynamics of the vibrationally activated OH–CO reactant complex | Marsha I. Lester | GS |
| 2003 | Dominant structural motifs in NO–(H2O)n: Infrared spectroscopic and ab initio studies | Mark Johnson | CV OA |
| 2003 | Dynamics of squeeze-out:Theory and experiments | Abraham Nitzan | CV OA |
| 2003 | Effects of initial state preparation on the distance dependence of electron transfer through molecular bridges and wires. | Abraham Nitzan | CV OA GS |
| 2003 | Intermolecular vibrations of the hydrogen bonded OH–CO reactant complex | Marsha I. Lester | GS |
| 2003 | Large Anharmonic Effects in the Infrared Spectra of the Symmetrical CH3NO2 -·(H2O) and CH3CO2 -·(H2O) Complexes | Mark Johnson | CV OA |
| 2003 | Lateral confinement of image electron wave function by an interfacial dipole lattice | Xiaoyang Zhu | OA GS |
| 2003 | Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions | Sharon Hammes-Schiffer | CV GS |
| 2003 | Monte Carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted rotations and a Gaussian bias. | William Jorgensen | CV OA GS |
| 2003 | Multiphonon vibrational relaxation in liquids: An exploration of the idea and of the problems it causes for molecular dynamics algorithms | Richard Stratt | CV OA |
| 2003 | On the Electronic Structures of Gaseous Transition Metal Halide Complexes, FeX4– and MX3– (M = Mn, Fe, Co, Ni, X = Cl, Br), Using Photoelectron Spectroscopy and Density Functional Calculations | Lai-Sheng Wang | CV |
| 2003 | Optical response functions with semiclassical dynamics | Gregory Sion Ezra | GS |
| 2003 | Oxygen adsorption on graphite and nanotubes | Roberto Car | GS |
| 2003 | Photodetachment of Hydrated Oxalate Dianions in the Gas Phase, C2O42–(H2O)n (n = 3-40) – From Solvated Clusters to Nano Droplet | Lai-Sheng Wang | CV |
| 2003 | Photoelectron Spectroscopy of Tin– Clusters (n = 1-130) | Lai-Sheng Wang | CV |
| 2003 | Quantification of Order in the Lennard-Jones System | Salvatore Torquato | CV OA GS |
| 2003 | Rectification of laser-induced electronic transport through molecules | Abraham Nitzan | CV GS |
| 2003 | Selecting the information content of two-dimensional Raman spectra in liquids | Richard Stratt | CV OA |
| 2003 | Solid–liquid interfacial free energy of small colloidal hard-sphere crystals | Angelo Cacciuto | GS |
| 2003 | Spectroscopic characterization of HOONO and its binding energy via infrared action spectroscopy | Marsha I. Lester | GS |
| 2003 | Square-well chain fluids: The thermodynamic properties of hexamers, octamers, and hexadecamers | Jane E. G. Lipson | GS |
| 2003 | Structural and Electronic Properties of Iron Monoxide Clusters FenO and FenO– (n = 2-6): A Combined Photoelectron Spectroscopy and Density Functional Theory Study | Lai-Sheng Wang | CV |
| 2003 | Structural and Electronic Properties of Small Titanium Clusters: An Anion Photoelectron Spectroscopy and Density Functional Study | Lai-Sheng Wang | CV GS |
| 2003 | The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation | Abraham Nitzan | CV OA GS |
| 2003 | Thermal conductance through molecular wires | Abraham Nitzan | CV GS |
| 2003 | Vibrational analysis for the nuclear-electronic orbital method | Sharon Hammes-Schiffer | CV GS |
| 2003 | Vibronic effects in off-resonance molecular wire conduction | Abraham Nitzan | CV OA GS |
| 2002 | Collision-Induced Dissociation and Photodetachment of Singly and Doubly Charged Anionic Polynuclear Transition Metal Carbonyl Clusters: Ru3Co(CO)13–, Ru6C(CO)162–, and Ru6(CO)182– | Lai-Sheng Wang | CV |
| 2002 | Comment on “Observations on an Equation of State for Water Confined in Narrow Slit-Pores” | Salvatore Torquato | CV OA |
| 2002 | Computer Generation of Dense Polydisperse Sphere Packings | Salvatore Torquato | CV OA GS |
| 2002 | Conduction in molecular junctions: Inelastic effects | Abraham Nitzan | CV GS |
| 2002 | CO on Pt (111) puzzle: A possible solution | Andrew M. Rappe | GS |
| 2002 | Dynamic percolation theory for particle diffusion in a polymer network | Abraham Nitzan | CV OA GS |
| 2002 | Electronic Structure and Chemical Bonding in Nonstoichiometric Molecules: Al3X2– (X = C, Si, Ge). A Photoelectron Spectroscopy and Ab Initio Study | Lai-Sheng Wang | CV |
| 2002 | Electronic Structure and Chemical Bonding of Divanadium Oxide Clusters (V2Ox, x = 3-7) from Anion Photoelectron Spectroscopy | Lai-Sheng Wang | CV GS |
| 2002 | Equi-g(r) Sequences of Systems Derived from the Square-Well Potential | Salvatore Torquato | CV OA |
| 2002 | Evolution of the Electronic Properties of Small Nin– (n = 1-100) Clusters by Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 2002 | Heating in current carrying molecular junctions | Abraham Nitzan | CV OA GS |
| 2002 | High-frequency vibrational energy relaxation in liquids: The foundations of instantaneous-pair theory and some generalizations | Richard Stratt | CV OA |
| 2002 | Infrared predissocation spectroscopy of I–(CH3OH)n, n=1,2: Coorperativity in asymmetricsolvation | Mark Johnson | CV OA |
| 2002 | Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations | Sharon Hammes-Schiffer | CV GS |
| 2002 | Numerical computation of tunneling fluxes | Abraham Nitzan | CV OA GS |
| 2002 | On the Electronic Structure and Chemical Bonding of B5– and B5 by Photoelectron Spectroscopy and Ab Initio Calculations | Lai-Sheng Wang | CV GS |
| 2002 | On the electrostatic potential profile in biased molecular wires | Abraham Nitzan | CV OA GS |
| 2002 | Phenomenology of Squeezing and Sliding of molecularly thin Xe, CH4 and C16H34 lubrication films between smooth and rough curved solid surfaces with long-range elasticity | Abraham Nitzan | CV OA GS |
| 2002 | Photodetachment and Theoretical Study of Free and Water-Solvated Nitrate Anions, NO3–(H2O)n (n = 0-6) | Lai-Sheng Wang | CV GS |
| 2002 | Prediction of Trapping Rates in Mixtures of Partially Absorbing Spheres | Salvatore Torquato | CV OA |
| 2002 | Square-well fluids: The statistical and thermodynamic properties of short chains | Jane E. G. Lipson | GS |
| 2002 | Statistical Mechanical Models with Effective Potentials: Definitions, Applications, and Thermodynamic Consequences | Salvatore Torquato | CV OA GS |
| 2002 | Structure and energetics of alkanethiol adsorption on the Au (111) surface | Andrew M. Rappe | GS |
| 2002 | The molecular origins of the two-dimensional Raman spectrum of an atomic liquid. II. Instantaneous-normal-mode theory | Richard Stratt | CV OA |
| 2002 | The molecular origins of the two-dimensional Raman spectrum of an atomic liquid. I. Molecular dynamics simulation | Richard Stratt | CV OA |
| 2002 | Three- vs. Four-Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid. | William Jorgensen | CV OA |
| 2002 | Vibrational energy relaxation of polyatomic molecules: The solvent's perspective | Richard Stratt | CV OA |
| 2001 | Activation of the CH stretching vibrations in entrance channel complexes: Spectroscopy and dynamics | Marsha I. Lester | GS |
| 2001 | Argon predissociation and electron autodetachment spectroscopy of size- selectedCH3NO2–Arn clusters | Mark Johnson | CV OA |
| 2001 | Diffusion constant of the TIP5P model of liquid water | William Jorgensen | CV OA GS |
| 2001 | Electronic Structure of Chromium Oxides, CrOn– and CrOn (n = 1-5) From Photoelectron Spectroscopy and Density Functional Theory Calculations | Lai-Sheng Wang | CV GS |
| 2001 | Fifth-order electronically non-resonant Raman scattering: two-dimensional Fourier deconvolution | Laura J. Kaufman | GS |
| 2001 | Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes | Sharon Hammes-Schiffer | CV GS |
| 2001 | Hydration of a structured excess charge distribution: Infrared spectroscopy of the O2– (H2O)n, (1n5) clusters | Mark Johnson | CV OA |
| 2001 | Inelastic effects in electron tunneling through water layers | Abraham Nitzan | CV OA |
| 2001 | Intermolecular bending levels in an open-shell diatom–diatom complex: Infrared spectroscopy and model calculations of the complex | Marsha I. Lester | GS |
| 2001 | Linking the photoelectron and infrared spectroscopies of the (H2O)6– isomers | Mark Johnson | CV OA |
| 2001 | Photodetachment of F–(H2O)n (n = 1 to 4): Observation of Charge-Transfer States [F–(H2O)n+] and the Transition State of F + H2O Hydrogen Abstraction Reaction | Lai-Sheng Wang | CV |
| 2001 | Photoelectron Spectroscopy of Mono-Niobium Carbide Clusters NbCn– (n = 2-7): Evidence for a Cyclic to Linear Structural Transition | Lai-Sheng Wang | CV |
| 2001 | Polarization selectivity in fifth-order electronically nonresonant Raman scattering from | Laura J. Kaufman | GS |
| 2001 | Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions. | William Jorgensen | CV OA GS |
| 2001 | Rapid Estimation of Electronic Degrees of Freedom in Monte Carlo Calculations for Polarizable Models of Liquid Water | William Jorgensen | CV OA |
| 2001 | Steady state quantum mechanics of thermally relaxing systems | Abraham Nitzan | CV GS |
| 2001 | Structure and phase behavior of square-well dimer fluids | Jane E. G. Lipson | GS |
| 2001 | The Electronic Structure of CuCl2 and CuBr2 from Anion Photoelectron Spectroscopy and Ab Initio Calculations | Lai-Sheng Wang | CV |
| 2001 | Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces | Sharon Hammes-Schiffer | CV |
| 2001 | Theory and Simulations of Squeeze-out Dynamics in Boundary Lubrication | Abraham Nitzan | CV OA |
| 2001 | Thermodynamic Implications of Confinement for a Water-Like Fluid | Salvatore Torquato | CV OA GS |
| 2001 | Traversal time for electron tunneling in water | Abraham Nitzan | CV |
| 2000 | A five-site model for liquid water and the reproduction of the density anomaly by rigid, non-polarizable models | William Jorgensen | CV OA GS |
| 2000 | Dephasing of individual rotational states in liquids | Richard Stratt | CV OA |
| 2000 | Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution | Sharon Hammes-Schiffer | CV GS |
| 2000 | Dipole bound and valence state coupling in argon-solvated nitromethane anions | Mark Johnson | CV OA |
| 2000 | Direct fifth-order electronically nonresonant Raman scattering from at room temperature | Laura J. Kaufman | GS |
| 2000 | Double-contact ion-molecule binding: Infrared characterization of the ionic H-bonds to formic acid in the I–HCOOHArm complex | Mark Johnson | CV OA |
| 2000 | Electronic Instability of Isolated SO42– and Its Solvation Stabilization | Lai-Sheng Wang | CV GS |
| 2000 | Equation of State of the Rigid Disk from its Triangle Distribution | Salvatore Torquato | CV OA |
| 2000 | Experimental and Theoretical Study of the Photoelectron Spectra of MnOx– (x = 1-3) Clusters | Lai-Sheng Wang | CV |
| 2000 | Exploring the OH+ CO reaction coordinate via infrared spectroscopy of the OH–CO reactant complex | Marsha I. Lester | GS |
| 2000 | Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions | Sharon Hammes-Schiffer | CV GS |
| 2000 | Infrared spectroscopy of ArOH: A direct probe of the potential energy surface | Marsha I. Lester | GS |
| 2000 | Intramolecular Coulomb Repulsion and Anisotropies of the Repulsive Coulomb Barrier in Multiply Charged Anions | Lai-Sheng Wang | CV |
| 2000 | Nonequilibrium Hard-Disk Packings with Controlled Orientational Order | Salvatore Torquato | CV OA GS |
| 2000 | OH vibrational activation and decay dynamics of entrance channel complexes | Marsha I. Lester | GS |
| 2000 | On the Origin of Planarity in Al5– and Al5 Clusters: The Importance of a Four-Center Peripheral Bond | Lai-Sheng Wang | CV |
| 2000 | Optimization of quantum Monte Carlo wave functions using analytical energy derivatives | Andrew M. Rappe | GS |
| 2000 | Probing the Electronic Structure of Iron Clusters Using Photoelectron Spectroscopy | Lai-Sheng Wang | CV GS |
| 2000 | Probing the Electronic Structure of Redox Species and Direct Determination of Intrinsic Reorganization Energies of Electron Transfer Reactions | Lai-Sheng Wang | CV |
| 2000 | Rotational energy relaxation of individual rotational states in liquids | Richard Stratt | CV OA |
| 2000 | Structures of the Linear Silicon Carbides SiC4 and SiC6: Isotopic Substitution and Ab Initio Theory | Elizabeth Nathan Saunders | CV |
| 2000 | The diffraction signatures of individual vibrational modes in polyatomic molecules | Peter Weber; Richard Stratt | CV OA |
| 2000 | The Electronic Structure and Chemical Bonding of Aluminum Acetylide: Al2C2 and Al2C2–. An Experimental and Theoretical Investigation | Lai-Sheng Wang | CV |
| 2000 | The Electronic Structure and Electron Affinities of Higher Chlorine Oxide Radicals ClOx (x = 2-4) from Photoelectron Spectroscopy of ClOx– Anions | Lai-Sheng Wang | CV |
| 2000 | The short-time dynamics of molecular reorientation in liquids. II. The microscopic mechanism of rotational friction | Richard Stratt | CV OA |
| 2000 | The short-time dynamics of molecular reorientation in liquids. I. The instantaneous generalized Langevin equation | Richard Stratt | CV OA |
| 2000 | Vibrationally Resolved Photoelectron Spectra of CuCN– and AgCN– and Ab Initio Studies of the Structure and Bonding in CuCN | Lai-Sheng Wang | CV |
| 2000 | Vibrationally Resolved Photoelectron Spectroscopy of the First Row Transition Metal and C3 Clusters: MC3– (M = Sc, V, Cr, Mn, Fe, Co, and Ni) | Lai-Sheng Wang | CV |
| 1999 | A Combined Photoelectron Spectroscopy and Ab Initio Study of the Hypermetallic Al3C Molecule | Lai-Sheng Wang | CV |
| 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 | CV OA |
| 1999 | A Single-Bond Approach to Orientation-Dependent Interactions and its Implications for Water | Salvatore Torquato | CV OA GS |
| 1999 | Comparison of surface hopping and mean field approaches for model proton transfer reactions | Sharon Hammes-Schiffer | CV GS |
| 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 | CV GS |
| 1999 | Exact Conditions on Physically Realizable Correlation Functions of Random Media | Salvatore Torquato | CV GS |
| 1999 | Fifth-order two-dimensional Raman spectra of are dominated by third-order cascades | Laura J. Kaufman | GS |
| 1999 | First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretation | Lai-Sheng Wang | CV GS |
| 1999 | High Resolution Photoelectron Spectroscopy of C60– | Lai-Sheng Wang | CV GS |
| 1999 | Infrared characterization of the negatively charged water clusters, (H2O)n–, 5 n 11: Evidence for linear structures | Mark Johnson | CV OA |
| 1999 | Infrared Spectra of Hydrogen-Bonded Ion-Radical Complexes: I–HCH2 and Br– HCHBr | Mark Johnson | CV OA |
| 1999 | Infrared Spectroscopic Observation of the Argon Isomer Distribution in Evaporative Ensembles of I–ROH (Ar)m, (R = methyl, ethyl, isopropyl) Clusters | Mark Johnson | CV OA |
| 1999 | Instantaneous-pair theory for high-frequency vibrational energy relaxation in fluids | Richard Stratt | CV OA |
| 1999 | Lattice versus continuum models of a polymer chain | Jane E. G. Lipson | GS |
| 1999 | Local Volume Fraction Fluctuations in Periodic Heterogeneous Media | Salvatore Torquato | CV |
| 1999 | Multistate continuum theory for multiple charge transfer reactions in solution | Sharon Hammes-Schiffer | CV GS |
| 1999 | On the role of dielectric friction in vibrational energy relaxation | Richard Stratt | CV OA |
| 1999 | Percolation for a Model of Statistically Inhomogeneous Random Media | Salvatore Torquato | CV |
| 1999 | Perturbation theory approach to tunneling: Direct and resonance transmission in super-exchange models | Abraham Nitzan | CV OA GS |
| 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 | CV GS |
| 1999 | Photodetachment Photoelectron Spectroscopy of Doubly Charged Anions: S2O82– | Lai-Sheng Wang | CV |
| 1999 | Reactive quenching of electronically excited OH radicals in collisions with molecular hydrogen | Marsha I. Lester | GS |
| 1999 | The Electronic Structure and Chemical Bonding of Hypermetallic Al5C by Ab Initio Calculations and Anion Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 1999 | The Electronic Structure of MoC and WC by Anion Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 1999 | Transient Resonance Structures in Electron Tunneling Through Water | Abraham Nitzan | CV OA GS |
| 1998 | A Born–Green–Yvon integral equation theory for self-interacting lattice polymers | Jane E. G. Lipson | GS |
| 1998 | Al3Ox (x = 0-5) Clusters: Sequential Oxidation, Metal-to-Oxide Transformation, and Photo-isomerization | Lai-Sheng Wang | CV GS |
| 1998 | A Photoelectron Spectroscopic Study of Vanadium Oxide Anions: VOx– (x = 1-4) | Lai-Sheng Wang | CV GS |
| 1998 | Folding and misfolding of designed proteinlike chains with mutations | Eugene I. Shakhnovich | GS |
| 1998 | Infrared spectroscopy and time-resolved dynamics of the ortho-H2–OH entrance channel complex | Marsha I. Lester | GS |
| 1998 | On the transition coordinate for protein folding | Eugene I. Shakhnovich | GS |
| 1998 | Photo-induced electron transfer in mixed-valence compounds: Beyond the golden rule regime | Abraham Nitzan | CV OA GS |
| 1998 | Proton transport along water chains in an electric field | Sharon Hammes-Schiffer | CV GS |
| 1998 | Pump-probe diffraction imaging of vibrational wave functions | Peter Weber | CV OA |
| 1998 | State-to-state inelastic scattering from vibrationally activated complexes | Marsha I. Lester | GS |
| 1998 | Temperature dependence of the folding rate in a simple protein model: search for a “glass” transition | Eugene I. Shakhnovich | GS |
| 1998 | The anharmonic features of the short-time dynamics of fluids: The time evolution and mixing of instantaneous normal modes | Richard Stratt | CV OA |
| 1998 | The Chemical Bonding and Electronic Structure of RhC, RhN, and RhO by Anion Photoelectron Spectroscopy | Lai-Sheng Wang | CV |
| 1998 | Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian II. Numerical tests | Sharon Hammes-Schiffer | CV |
| 1998 | Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian I. Theory | Sharon Hammes-Schiffer | CV |
| 1998 | Vibrational predissociation spectroscopy of the (H2O)6–Arm clusters | Mark Johnson | CV OA |
| 1997 | An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains | Sharon Hammes-Schiffer | CV GS |
| 1997 | A Study of Nickel Monoxide (NiO), Nickel Dioxide (ONiO), and Ni-O2 Complex by Anion Photoelectron Spectroscopy | Lai-Sheng Wang | CV GS |
| 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 | CV GS |
| 1997 | Asymmetric tunneling through ordered molecular layers | Abraham Nitzan | CV OA GS |
| 1997 | Collapse of a ring polymer: Comparison of Monte Carlo and Born–Green–Yvon integral equation results | Jane E. G. Lipson | GS |
| 1997 | Computing vibrational energy relaxation for high frequency modes in condensed phases. | Abraham Nitzan | CV OA GS |
| 1997 | Constant pressure simulations of lattice gas models | Abraham Nitzan | CV OA |
| 1997 | Eigenstate assignments and the quantum-classical correspondence for highly-excited vibrational states of the Baggot Hamiltonian | Gregory Sion Ezra | GS |
| 1997 | Electronic absorption spectra of size-selected hydrated electron clusters, (H2O)n–, n=6- 50. | Mark Johnson | CV OA |
| 1997 | Electronic Structure and Photoelectron Spectroscopy of AlSi Mixed Dimer | Lai-Sheng Wang | CV |
| 1997 | Electronic Structure of Titanium Oxide Clusters: TiOy (y = 1-3) and (TiO2)n (n = 1-4) | Lai-Sheng Wang | CV GS |
| 1997 | Electron tunneling through water layers: Effect of layer structure and thickness | Abraham Nitzan | CV OA GS |
| 1997 | Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | CV GS |
| 1997 | Instantaneous perspectives on solute relaxation in fluids: The common origins of solvation dynamics and vibrational population relaxation | Richard Stratt | CV OA |
| 1997 | Local Volume Fraction Fluctuations in Random Media | Salvatore Torquato | CV OA GS |
| 1997 | Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions | Sharon Hammes-Schiffer | CV GS |
| 1997 | Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems | Sharon Hammes-Schiffer | CV GS |
| 1997 | Structure and Dynamics of the S3 state of CS2 | Peter Weber | CV OA |
| 1997 | The short-time intramolecular dynamics of solutes in liquids. II. Vibrational population relaxation | Richard Stratt | CV OA |
| 1997 | Universal Scaling for Diffusion-Controlled Reactions Among Traps | Salvatore Torquato | CV OA |
| 1996 | Application of an inverse method to the determination of a two‐dimensional intermolecular potential energy surface for the Ar–OH(A 2Σ+, v=0) complex from … | Marsha I. Lester | GS |
| 1996 | Collapse of a polymer chain: A Born–Green–Yvon integral equation study | Jane E. G. Lipson | GS |
| 1996 | Computer Simulations of Dense Hard-Sphere Systems | Salvatore Torquato | CV OA GS |
| 1996 | Electronic spectroscopy and quenching dynamics of OH–H2/D2 pre‐reactive complexes | Marsha I. Lester | GS |
| 1996 | Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions | Sharon Hammes-Schiffer | CV GS |
| 1996 | Numerical simulations of electron tunneling in water. | Abraham Nitzan | CV OA GS |
| 1996 | Observation of autodetaching vibrational resonances in the O2– A2u state across the dissociation limit by photoexcitation of the O2– A2u - X2g transition | Mark Johnson | CV |
| 1996 | On the vibrational fine structure in the near-threshold photofragmentation spectrum of the I–CH3I complex: Spectroscopic observation of non-adiabatic effects in electron- molecule scattering | Mark Johnson | CV OA |
| 1996 | Periodic orbit analysis of molecular vibrational spectra: Spectral patterns and dynamical bifurcations in Fermi resonant systems | Gregory Sion Ezra | GS |
| 1996 | Precursor of the Iaq– charge-transfer-to-solvent (CTTS) bands in I– (H2O)n clusters | Mark Johnson | CV OA |
| 1996 | Solvation and melting in large benzene·(Ar)n clusters: Electronic spectral shifts and linewidths | Richard Stratt | CV OA |
| 1996 | The short-time intramolecular dynamics of solutes in liquids. I. An instantaneous-normal-mode theory for friction | Richard Stratt | CV OA |
| 1996 | Vibronic effects in the photon energy-dependent photoelectron spectra of the CH3CN– dipole-bound anion | Mark Johnson | CV OA |
| 1995 | A Born–Green–Yvon equation for flexible chain‐molecule fluids. I. General formalism and numerical results for short hard‐sphere chains | Jane E. G. Lipson | GS |
| 1995 | A Born–Green–Yvon equation for flexible chain‐molecule fluids. II. Applications to hard‐sphere polymers | Jane E. G. Lipson | GS |
| 1995 | A Combined Density Functional Theoretical and Photoelectron Spectroscopic Study of Ge2O2 | Lai-Sheng Wang | CV |
| 1995 | A guided-ion beam study of the hydrogen atom transfer reaction of state-selected N2+ with H2 at collision energies ranging from sub-thermal to 2 eV (c.m.) | Christoph Rose-Petruck | CV OA |
| 1995 | An inverse method for obtaining smooth multidimensional potential energy surfaces: application to Ar+OH A 2∑+(v=0) | Marsha I. Lester | GS |
| 1995 | Dipole-bound excited states of the I–(CH3CN)n, (n = 1 and 2) ion-molecule complexes: Evidence for asymmetric solvation | Mark Johnson | CV OA |
| 1995 | Dynamically disordered hopping, glass transition and polymer electrolytes | Abraham Nitzan | CV OA GS |
| 1995 | FeCn– and FeCnH– (n = 3, 4): A Photoelectron Spectroscopic and Density Functional Study | Lai-Sheng Wang | CV |
| 1995 | Intermolecular vibrations and spin–orbit predissociation dynamics of NeOH (X 2Π) | Marsha I. Lester | GS |
| 1995 | Lattice theory of solvation dynamics in macromolecular fluids: III. Monte-Carlo simulations. | Abraham Nitzan | CV OA |
| 1995 | Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events | Sharon Hammes-Schiffer | CV GS |
| 1995 | Nonlinear relaxation and solvation dynamics in a Coulomb lattice gas | Abraham Nitzan | CV OA |
| 1995 | Observation of the dipole-bound excited state of the I–(acetone) ion-molecule complex | Mark Johnson | CV OA |
| 1995 | On the application of instantaneous normal modes analysis to long time dynamics of liquids | Abraham Nitzan | CV OA GS |
| 1995 | Periodic orbit analysis of molecular vibrational spectra: 1: 1 resonant coupled modes | Gregory Sion Ezra | GS |
| 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 | CV GS |
| 1995 | Photoelectron Spectroscopy of Size-Selected Transition Metal Clusters: Fen–, n = 3-24 | Lai-Sheng Wang | CV GS |
| 1995 | Solvation dynamics in dielectric solvents with restricted rotations: Polyethers | Abraham Nitzan | CV OA GS |
| 1995 | Stabilization of reactants in a weakly bound complex: OH–H2 and OH–D2 | Marsha I. Lester | GS |
| 1995 | Time-delayed two-color photoelectron spectra of aniline, 2-aminopyridine, and 3-aminopyridine: snapshots of the nonadiabatic curve crossings. | Peter Weber | CV OA |
| 1995 | Two Isomers of CuO2: The Cu(O2) Complex and the Copper Dioxide | Lai-Sheng Wang | CV |
| 1994 | A new formulation of the Hartree-Fock-Roothaan method for electronic structure calculations on crystals | Sharon Hammes-Schiffer | CV |
| 1994 | A nonequilibrium golden rule formula for electronic state populations in non-adiabatically coupled systems. | Abraham Nitzan | CV OA GS |
| 1994 | A site–site Born–Green–Yvon equation for hard sphere dimers | Jane E. G. Lipson | GS |
| 1994 | Electron tunneling through a dielectric barrier | Abraham Nitzan | CV OA |
| 1994 | Free energy landscape for protein folding kinetics: intermediates, traps, and multiple pathways in theory and lattice model simulations | Eugene I. Shakhnovich | GS |
| 1994 | Instantaneous normal mode analysis of liquid water | Richard Stratt | CV OA |
| 1994 | Lattice theory of solvation and dissociation in macromolecular fluids: II. Quasi chemical approximation. | Abraham Nitzan | CV OA |
| 1994 | Lattice theory of solvation and dissociation in macromolecular fluids: I. Mean field approximation. | Abraham Nitzan | CV OA |
| 1994 | Liquid theory for the instantaneous normal modes of a liquid. | Richard Stratt | CV OA |
| 1994 | Numerical simulations of solvation dynamics in electrolyte solutions | Abraham Nitzan | CV OA GS |
| 1994 | Proton transfer in solution: Molecular dynamics with quantum transitions | Sharon Hammes-Schiffer | CV GS |
| 1994 | Semiclassical calculation and analysis of dynamical systems with mixed phase space | Eric Heller | GS |
| 1994 | The charge transfer excited state of the I–CH3I SN2 reaction intermediate: Photoinduced, intra-cluster dissociative attachment | Mark Johnson | CV OA |
| 1994 | The role of electron-electron interactions in liquids. | Richard Stratt | CV OA |
| 1994 | The short-time dynamics of solvation | Richard Stratt | CV OA |
| 1993 | Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory | Sharon Hammes-Schiffer | CV GS |
| 1993 | ‘‘Ab initio’’ liquid water | Roberto Car | GS |
| 1993 | A Born–Green–Yvon integral equation treatment of compressible lattice mixtures | Jane E. G. Lipson | GS |
| 1993 | Chord-Length and Free-Path Distribution Functions in Many-Body Systems | Salvatore Torquato | CV OA GS |
| 1993 | Collective fluctuations of conserved variables in liquids. | Richard Stratt | CV OA |
| 1993 | Comparison of a Born–Green–Yvon integral equation treatment of a compressible binary polymer blend on a lattice with recent simulations | Jane E. G. Lipson | GS |
| 1993 | Ground state of random copolymers and the discrete random energy model | Eugene I. Shakhnovich | GS |
| 1993 | Hot carrier induced photodesorption dynamics of SO2 from Ag(111) | Xiaoyang Zhu | OA GS |
| 1993 | Isotope effect in vibration-mediated ultraviolet photodesorption: A short-time-limit harmonic approximation | Xiaoyang Zhu | OA GS |
| 1993 | Limited Effects of Polarization for Cl-(H2O)n and Na+(H2O)n Clusters. | William Jorgensen | CV OA GS |
| 1993 | Observation of the A 2u X 2g dissociative transition in isolated O2– using mass-selected photofragmentation spectroscopy | Mark Johnson | CV OA |
| 1993 | Optical properties of a chromophore embedded in a rare-gas cluster: Cluster size dependence and the approach to bulk properties. | Richard Stratt | CV OA |
| 1993 | Photoelectron angular distributions and vibrational branching ratios of CO (2+1)-photon ionization via the B1S+ state | Christoph Rose-Petruck | CV |
| 1993 | Photoelectron spectroscopy of the gas-phase SN2 reaction intermediates, I–CH3I and I–CD3I: Distortion of the CH3I at the ‘ion-dipole’ complex | Mark Johnson | CV OA |
| 1993 | Refinement of the OH A 2Σ+(v=0)+Ar intermolecular potential energy surface | Marsha I. Lester | GS |
| 1993 | Semiclassical evaluation of non-adiabatic rates in condensed phases | Abraham Nitzan | CV OA GS |
| 1993 | Solvation by nonpolar solvents: Shifts of solute electronic spectra. | Richard Stratt | CV OA |
| 1993 | The advantages of the general Hartree-Fock method for future computer simulation of materials | Sharon Hammes-Schiffer | CV GS |
| 1992 | A Born–Green–Yvon integral equation treatment of a compressible fluid | Jane E. G. Lipson | GS |
| 1992 | A Born–Green–Yvon integral equation treatment of incompressible lattice mixtures | Jane E. G. Lipson | GS |
| 1992 | A perturbation theory guide to open‐shell complexes: OH–Ar (X 2Π) | Marsha I. Lester | GS |
| 1992 | Comment on: Self-consistent theory of polymer dynamics in melts | Abraham Nitzan | CV OA |
| 1992 | Diffusion of Finite-Sized Brownian Particles in Porous Media | Salvatore Torquato | CV OA GS |
| 1992 | Electronic Structure of KxC60– in the Gas Phase | Lai-Sheng Wang | CV |
| 1992 | High resolution photoelectron spectroscopy: The vibrational spectrum of the 2-aminopyridine cation. | Peter Weber | CV OA |
| 1992 | Investigation of Viscosity and Heat Conduction Effects on the Evolution of a Transient Picosecond Photoacoustic Grating | Matthew Zimmt | CV OA |
| 1992 | Laser-induced interaction of ammonia with GaAs(100). I. Dissociation and nitridation | Xiaoyang Zhu | OA GS |
| 1992 | Laser-induced interaction of ammonia with GaAs(100). II. Desorption dynamics | Xiaoyang Zhu | OA GS |
| 1992 | Nonlinear aspects of band structure in liquids. II. Solute spectra. | Richard Stratt | CV OA |
| 1992 | Nonlinear aspects of band structure in liquids I. Neat liquids. | Richard Stratt | CV OA |
| 1992 | Observation of charge transfer excited states in the SN2 ion-molecule reaction intermediates: I–CH3I and I–CH2Br2 | Mark Johnson | CV OA |
| 1992 | On the Born–Green–Yvon equation and triplet distributions for hard spheres | Jane E. G. Lipson | GS |
| 1992 | On the hard sphere bridge function | Jane E. G. Lipson | GS |
| 1992 | Photochemical decomposition of AsH3 on GaAs(100) | Xiaoyang Zhu | OA GS |
| 1992 | Simulation of the band structure of liquids: A correction and some further developments. | Richard Stratt | CV OA |
| 1992 | Simulations of solvation dynamics in simple polar solvents. | Abraham Nitzan | CV OA GS |
| 1992 | Stimulated emission pumping of intermolecular vibrations in OH–Ar(X 2Π) | Marsha I. Lester | GS |
| 1992 | Surface plasmon enhanced photochemistry: Mo(CO)6–Al–quartz | Xiaoyang Zhu | OA GS |
| 1992 | The short-time dynamics of molecular liquids: Instantaneous normal mode theory. | Richard Stratt | CV OA |
| 1992 | Ultraviolet Photoelectron Spectroscopy and Photofragmentation studies of Excess Electrons in Potassium Iodide Cluster Anions | Lai-Sheng Wang | CV |
| 1992 | Vibrational deactivation in Kr/O2+ collisions: Role of complex formation and potential anisotropy | Gregory Sion Ezra | GS |
| 1992 | Vibrationally induced rotational axis switching: A novel mechanism for vibrational mode coupling | Gregory Sion Ezra | GS |
| 1991 | Born Oppenheim dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters. | Abraham Nitzan | CV OA GS |
| 1991 | Cellular dynamics: A new semiclassical approach to time‐dependent quantum mechanics | Eric Heller | GS |
| 1991 | Controlling the internal energy content of size-selected cluster ions: An experimental comparison of the metastable decay rate and photofragmentation methods of quantifying the internal excitation of (H2O)n– | Mark Johnson | CV OA |
| 1991 | Diffusion and Reaction in Heterogeneous Media: Pore Size Distribution, Relaxation Times, and Mean Survival Time | Salvatore Torquato | CV OA GS |
| 1991 | Electronic structure of small GaAs clusters | Lai-Sheng Wang | GS |
| 1991 | Liquid theory for band structure in a liquid. III. The mean spherical approximation for p bands and the numerical solution of the mean spherical approximation for both s and p bands. | Richard Stratt | CV OA |
| 1991 | Nonadiabatic electronic interactions in the ion‐pair states of NeICl | Marsha I. Lester | GS |
| 1991 | On the non classical asymptotic behavior of electronic properties in metal clusters. | Abraham Nitzan | CV OA GS |
| 1991 | Photodestruction Spectra of the Anionic Water Clusters, (H2O)n–, n=18 and 30: Absorption to the Red of eaq– | Mark Johnson | CV OA |
| 1991 | Radiative properties of solvated molecules in dielectric clusters and small particles. | Abraham Nitzan | CV OA GS |
| 1991 | Reply to comment on diffusion theory of multidimensional activated rate processes. | Abraham Nitzan | CV OA GS |
| 1991 | Reply to Comment on: Semiclassical time evolution without root searches: Comments and perspective | Eric Heller | GS |
| 1991 | Resonant multiphoton ionization dynamics of N2 via the a1Pg (n=10-14) states: preparation of state-selected N2+ X 2S+g(n+=0-4) ions | Christoph Rose-Petruck | CV |
| 1991 | Simulation of the band structure of liquids: Some calculation considerations and a test of the mean spherical approximation. | Richard Stratt | CV OA |
| 1991 | The mobility of electrons in simple insulating fluids as a percolation problem. | Richard Stratt | CV OA |
| 1991 | The role of direct and substrate excitation in ultraviolet photolysis of phosgene on Pt(111) | Xiaoyang Zhu | OA GS |
| 1991 | The spectrum of polarization fluctuations in an atomic liquid. | Richard Stratt | CV OA |
| 1991 | Transport and turnstiles in multidimensional Hamiltonian mappings for unimolecular fragmentation: Application to van der Waals predissociation | Gregory Sion Ezra | GS |
| 1991 | Trapping and Flow Among Random Arrays of Oriented Spheroidal Inclusions | Salvatore Torquato | CV OA GS |
| 1991 | Trapping Constant, Thermal Conductivity, and the Microstructure of Random Suspensions of Oriented Spheroids | Salvatore Torquato | CV OA GS |
| 1991 | Trapping of Finite-Sized Brownian Particles in Porous Media | Salvatore Torquato | CV OA |
| 1990 | Angular Distribution of the Photoejected Electrons from (H2O)18– | Mark Johnson | CV |
| 1990 | Comparison of Analytical and Numerical Results for the Mean Cluster Density in Continuum Percolation | Salvatore Torquato | CV OA |
| 1990 | Dynamic bond percolation theory for diffusion of interacting particles: Tracer diffusion in a binary mixture lattice gas. | Abraham Nitzan | CV OA |
| 1990 | Dynamic percolation theory for diffusion of interacting particles. | Abraham Nitzan | CV OA GS |
| 1990 | Electronic Structure and Chemical Bonding of the First Row Transition Metal Dichlorides: MnCl2, NiCl2, and ZnCl2 – A High Resolution Photoelectron Spectroscopic Study | Lai-Sheng Wang | CV |
| 1990 | Enumeration of all compact conformations of copolymers with random sequence of links | Eugene I. Shakhnovich | GS |
| 1990 | Excess electron transport in water. | Abraham Nitzan | CV OA GS |
| 1990 | Extensions to the instantaneous and normal mode analysis of cluster dynamics: Diffusion constants and the role of rotation in clusters. | Richard Stratt | CV OA |
| 1990 | Frequency-dependent diffusion in a spherical cavity: The effects of domain structure on ionic conduction in polymer electrolytes. | Abraham Nitzan | CV OA |
| 1990 | Instantaneous normal mode analysis as a probe of cluster dynamics. | Richard Stratt | CV OA |
| 1990 | Isotopic Fractionation in Low Temperature Ion-Molecule Exchange Reactions: Enrichment of 22Ne in Nen + Clusters formed by Association Reactions in an Ionized Free Jet | Mark Johnson | CV OA |
| 1990 | Liquid theory for band structure in a liquid. II. p-orbitals and phonons. | Richard Stratt | CV OA |
| 1990 | Local Volume Fraction Fluctuations in Heterogeneous Media | Salvatore Torquato | CV GS |
| 1990 | Monte-Carlo Calculations of Connectedness and Mean Cluster Size for Bidispersions of Overlapping Spheres | Salvatore Torquato | CV OA |
| 1990 | New insight into experimental probes of cluster melting. | Richard Stratt | CV OA |
| 1990 | Photoabsorption of Negative Cluster Ions Near the Electron Detachment Threshold: A Study of (O2)n– System | Mark Johnson | CV OA |
| 1990 | Photoelectron Spectroscopy and Electronic Structure of Clusters of the Group V Elements. I. Dimers | Lai-Sheng Wang | CV |
| 1990 | Photoelectron Spectroscopy and Electronic Structure of Clusters of the Group V Elements. III. Tetramers: The 2T2 and 2A1 Excited States of P4+, As4+, and Sb4+ | Lai-Sheng Wang | CV |
| 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 | CV GS |
| 1990 | Photoelectron Spectroscopy and Electronic Structure of Heavy Group IV-VI Diatomics | Lai-Sheng Wang | CV |
| 1990 | Primary events following electron injection into water and adsorbed water layers. | Abraham Nitzan | CV OA GS |
| 1990 | Quantum dynamical calculations for the vibrational predissociation of the He–ICl complex: Product rotational distribution | Marsha I. Lester | GS |
| 1990 | Solvation effects on molecular pure radiative lifetime and absorption oscillator strength in clusters. | Abraham Nitzan | CV OA GS |
| 1990 | Surface photochemistry 15: On the role of substrate excitation | Xiaoyang Zhu | OA GS |
| 1990 | The local field distribution in a fluid. | Richard Stratt | CV OA |
| 1990 | Theoretical studies of the spectroscopy of excess electrons in water clusters. | Abraham Nitzan | CV OA GS |
| 1990 | Tracer diffusion of interacting particles on incomplete lattices: Effective medium approximation. | Abraham Nitzan | CV OA |
| 1990 | Two-Point Probability Function for Distributions of Oriented Hard Ellipsoids | Salvatore Torquato | CV OA |
| 1990 | van der Waals vibrational dependence in the vibrational predissociation dynamics of OH–Ar | Marsha I. Lester | GS |
| 1990 | Vibrational Autodetachment Spectroscopy of Au6–: Image-charge-bound states of a Gold Ring | Lai-Sheng Wang | CV |
| 1989 | Avoided crossings and resummation of nearly resonant molecular vibrations: Reconstruction of an effective secular equation | Gregory Sion Ezra | GS |
| 1989 | Correlated Dynamic Percolation: Many Bond Effective medium theory. | Abraham Nitzan | CV OA GS |
| 1989 | Diffusion-Controlled Reactions. II. Further Bounds on the Rate Constant | Salvatore Torquato | CV OA GS |
| 1989 | Diffusion theory of multidimensional activated rate processes: The role of anisotropy. | Abraham Nitzan | CV OA GS |
| 1989 | Dynamics of excess electron migration, solvation and spectra in polar molecular clusters. | Abraham Nitzan | CV OA GS |
| 1989 | Dynamics of radiation damping in nuclear magnetic resonance | Sharon Hammes-Schiffer | CV GS |
| 1989 | Hybrid mechanics. II | Eric Heller | GS |
| 1989 | Liquid theory for band structure in a liquid. | Richard Stratt | CV OA |
| 1989 | Measure of Clustering in Continuum Percolation: Computer-Simulation of the Two-Point Cluster Function | Salvatore Torquato | CV GS |
| 1989 | On the Origin of the Competition Between Photofragmentation and Photodetachment in Hydrated Electron Clusters, (H2O)n– | Mark Johnson | CV OA |
| 1989 | Quantum simulations and a b i n i t i o electronic structure studies of (H2O)−2 | Abraham Nitzan | CV OA GS |
| 1989 | Relaxation dynamics following transitions of solvated electrons. | Abraham Nitzan | CV OA GS |
| 1989 | Reply to "Comment on the role of reaction path curvature in diffusional curve crossing processes" | Abraham Nitzan | CV OA |
| 1989 | Simulation of the electronic structure of an atom dissolved in a hard-sphere liquid. | Richard Stratt | CV OA |
| 1989 | Surface photochemistry. II. Wavelength dependences of photoinduced dissociation, desorption, and rearrangement of O2 on Pt(111) | Xiaoyang Zhu | OA GS |
| 1989 | The effect of an external electric field on dynamic scattering from a polymer chain | Jane E. G. Lipson | GS |
| 1989 | The statistical mechanics of a liquid of breathing hard spheres. | Richard Stratt | CV OA |
| 1989 | Vibrational predissociation in OH–Ar | Marsha I. Lester | GS |
| 1988 | CH2I2 photodissociation: Dynamical modeling | Eric Heller | GS |
| 1988 | Diffusion-Controlled Reactions: Mathematical Formulation, Variational Principles, and Rigorous Bounds | Salvatore Torquato | CV OA GS |
| 1988 | Does reaction path curvature play a role in the diffusion theory of multidimensional activated rate processes? | Abraham Nitzan | CV OA GS |
| 1988 | Dynamics and spectra of a solvated electron in water clusters | Abraham Nitzan | CV OA GS |
| 1988 | Dynamic scattering by a flexible Brownian dumbbell in an electric field | Jane E. G. Lipson | GS |
| 1988 | Effect of small cluster environment on molecular oscillator strength and spectra | Abraham Nitzan | CV OA GS |
| 1988 | Efficient Computation of Absolute Free Energies of Binding by Computer Simulations. Application to the Methane Dimer in Water. | William Jorgensen | CV OA GS |
| 1988 | Energy transfer in solutions: from diffusive collisions to direct collisions | Abraham Nitzan | CV OA |
| 1988 | Ensemble Dephasing in vibrationally excited jet cooled Tetrazine and its complexes with Ar, Kr and Xe. | Peter Weber | CV OA |
| 1988 | Evidence for final state interactions in the vibrational predissociation of ICl–Ne complexes | Marsha I. Lester | GS |
| 1988 | Generalized Gaussian wave packet dynamics, Schrödinger equation, and stationary phase approximation | Eric Heller | GS |
| 1988 | Hybrid mechanics: A combination of classical and quantum mechanics | Eric Heller | GS |
| 1988 | Intramolecular vibrational relaxation in the S0 state of s-Tetrazine-X (X= Ar, Kr and Xe). | Peter Weber | CV OA |
| 1988 | Near threshold photofragmentation dynamics of ICl–Ne A state van der Waals complexes | Marsha I. Lester | GS |
| 1988 | On the ionization potential of small metal and dielectric particles | Abraham Nitzan | CV OA GS |
| 1988 | Pair-Connectedness and Mean Cluster Size for Continuum-Percolation Models: Computer-Simulation Results | Salvatore Torquato | CV OA GS |
| 1988 | Photochemistry of Hydrated Electron Clusters (H2O)n–, (15n40) at 1064 nm: Size Dependent Competition between Photo-fragmentation and Photodetachment | Mark Johnson | CV OA |
| 1988 | Photoelectron Spectroscopy of (CO2)n– Cluster with 2 n13 Cluster Size Dependence of the Core Molecular Ion | Mark Johnson | CV OA |
| 1988 | Porosity for the Penetrable-Concentric-Shell Model of Two-Phase Disordered Media: Computer-Simulation Results | Salvatore Torquato | CV OA GS |
| 1988 | Pulsed Photoelectron Spectroscopy of Negative Cluster Ions: Isolation of Three Distinguishable Forms of N2O2– | Mark Johnson | CV OA |
| 1988 | Recombination of Br2– Photodissociated within Mass-Selected Ionic Clusters | Mark Johnson | CV OA |
| 1988 | Rotational rainbows in the vibrational predissociation of ICl–He complexes | Marsha I. Lester | GS |
| 1988 | Sensitivity of intramolecular vibrational energy relaxation to stretch–bend potential energy coupling and stability of periodic orbits | Gregory Sion Ezra | GS |
| 1988 | Series Expansions for Clustering in Continuum- Percolation Models with Interactions | Salvatore Torquato | CV OA |
| 1988 | Simple models for the electronic structure of a molecule dissolved in a hard-sphere liquid | Richard Stratt | CV OA |
| 1988 | Structure of sulfur clusters using simulated annealing: S2 to S13 | Roberto Car | GS |
| 1988 | The effect of an unusual type of quenched disorder on phase transitions: Illustration in a mixed valence system. | Richard Stratt | CV OA |
| 1988 | The electronic structure of a liquid of interacting hydrogenic atoms: A prototype for expanded liquid metals. | Richard Stratt | CV OA |
| 1988 | The equation of state of hard spheres and the approach to random closest packing. | Richard Stratt | CV OA |
| 1988 | Traversal time for tunneling: local aspects | Abraham Nitzan | CV OA |
| 1988 | Two-Point Cluster Function for Continuum Percolation | Salvatore Torquato | CV OA GS |
| 1988 | van der Waals bond stretch and bend frequencies in the molecules Tetrazine-X (X = Xe, Kr, Ar). | Peter Weber | CV OA |
| 1987 | Bulk Properties of Two-Phase Disordered Media. IV. Mechanical Properties of Suspensions of Penetrable Spheres at Nondilute Concentrations | Salvatore Torquato | CV |
| 1987 | Classical and semiclassical mechanics of strongly resonant systems: A Fourier transform approach | Gregory Sion Ezra | GS |
| 1987 | Classical, quantum mechanical, and semiclassical representations of resonant dynamics: A unified treatment | Gregory Sion Ezra | GS |
| 1987 | Generalized Gaussian wave packet dynamics | Eric Heller | GS |
| 1987 | Molecular Beam Photoelectron Spectroscopy of SO2: Geometry, Spectroscopy and Dynamics of SO2+ | Lai-Sheng Wang | CV |
| 1987 | Molecular Beam Photoelectron Spectroscopy: The C2D4+ (X2B3) Ground State | Lai-Sheng Wang | CV |
| 1987 | Non-Markovian theory of activated rate processes VI. Unimolecular reactions in condensed phases | Abraham Nitzan | CV OA GS |
| 1987 | On the origin of the phase transitions in a class of mixed valence compounds. | Richard Stratt | CV OA |
| 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 | GS |
| 1987 | Path integral approach to electrostatic problems | Abraham Nitzan | CV OA |
| 1987 | Semiclassical quantization using classical perturbation theory: algebraic quantization of multidimensional systems | Gregory Sion Ezra | GS |
| 1987 | Semiclassical vibrational energies and transition frequencies for a Hamiltonian with stretch–bend potential energy coupling: Application of Fourier methods | Gregory Sion Ezra | GS |
| 1987 | Upper and Lower Bounds for the Rate of Diffusion-Controlled Reactions | Salvatore Torquato | CV OA |
| 1986 | A theory of percolation in liquids. | Richard Stratt | CV OA |
| 1986 | BaI Product State Distribution from the Reaction Ba + CH3I | Mark Johnson | CV OA |
| 1986 | Bulk Properties of Two-Phase Disordered Media. III. New Bounds on the Effective Conductivity of Dispersions of Penetrable Spheres | Salvatore Torquato | CV OA GS |
| 1986 | Calculation of rovibrational spectra of water by means of particles‐on‐concentric‐spheres models. II. Excited states of stretching vibrations | Gregory Sion Ezra | GS |
| 1986 | Concentration Dependence of Diffusion-Controlled Reactions Among Static Reactive Sinks | Salvatore Torquato | CV |
| 1986 | Direct lifetime and nascent product distribution for the vibrational predissociation of ICl–Ne A (3Π1) state van der Waals complexes | Marsha I. Lester | GS |
| 1986 | Dynamical effects in the vibrational predissociation of ICl–rare gas complexes | Marsha I. Lester | GS |
| 1986 | Erratum: Calculations of rovibrational spectra of water by means of particles‐on‐concentric‐spheres models. II. Excited states of stretching vibrations [J. Chem. Phys. 8 4 … related record | Gregory Sion Ezra | GS |
| 1986 | Information on the Impact Parameter Dependence of the Ba + HI BaI (v=8) + H Reaction | Mark Johnson | CV OA |
| 1986 | Interfacial Surface Statistics Arising in Diffusion and Flow Problems in Porous Media | Salvatore Torquato | CV OA |
| 1986 | Molecular Beam Photoelectron Spectroscopy and Femtosecond Intramolecular Dynamics of H2O+ and D2O+ | Lai-Sheng Wang | CV GS |
| 1986 | Nonadiabatic interactions in the photodissociation of ICN | Gregory Sion Ezra | GS |
| 1986 | Photoelectron Spectroscopy and Infrared Femtosecond Intramolecular Dynamics of C2H2+ and C2D2+ | Lai-Sheng Wang | CV GS |
| 1986 | Quantum diffusion of hydrogen on metal surfaces | Abraham Nitzan | CV OA GS |
| 1986 | Semiclassical quantization of a classical analog for the Jahn–Teller E×e system | Gregory Sion Ezra | GS |
| 1986 | Tunneling-induced disorder in solids. | Richard Stratt | CV OA |
| 1986 | Two-Point Distribution Function for a Dispersion of Impenetrable Spheres in a Matrix | Salvatore Torquato | CV OA |
| 1985 | Bulk Properties of Two-Phase Disordered Media. II. Effective Conductivity of a Dilute Dispersion of Penetrable Spheres | Salvatore Torquato | CV OA GS |
| 1985 | EBK quantization of nonseparable systems: A Fourier transform method | Gregory Sion Ezra | GS |
| 1985 | Intramolecular dynamics and multiresonant absorption spectroscopy. II. Power broadening and superposition states in double resonant two‐photon excitation | Gregory Sion Ezra | GS |
| 1985 | Microstructure of Two-Phase Random Media. V. The n-Point Matrix Probability Functions for Impenetrable Spheres | Salvatore Torquato | CV OA |
| 1985 | Monte Carlo Simulation of Differences in Free Energies of Hydration. | William Jorgensen | CV OA GS |
| 1985 | Photofragmentation of (CO2) n + : Simple Energy Dependence for the Number of Neutrals Ejected, 13 n26 | Mark Johnson | CV OA |
| 1985 | Picosecond CARS as a probe of ground electronic state intramolecular vibrational redistribution. | Peter Weber | CV OA |
| 1985 | Radiative and nonradiative decay rates of molecules adsorbed on clusters of metal particles | Abraham Nitzan | CV OA GS |
| 1985 | Rotational Assignment using Phase Relationships in Optical-Optical Double Resonance: The BaI C2-X2+ System | Mark Johnson | CV OA |
| 1985 | Theory of Energy Transfer between molecules near solid state particles | Abraham Nitzan | CV OA GS |
| 1985 | Two-Point Probability Function for Two-Phase Random Media: Computer-Simulation Results for Impenetrable Spheres | Salvatore Torquato | CV OA |
| 1985 | Unimolecular reactions in condensed phases: Is the turnover in the viscosity dependence of the rate observable? | Abraham Nitzan | CV OA GS |
| 1985 | Vibrational dephasing by the exchange mechanism: Some new results | Abraham Nitzan | CV OA GS |
| 1984 | Bulk Properties of Two-Phase Disordered Media. I. Cluster Expansion for the Effective Dielectric Constant of Dispersions of Penetrable Spheres | Salvatore Torquato | CV OA GS |
| 1984 | Calculation of rovibrational spectra of water by means of particles‐on‐concentric‐spheres models. I. Ground stretching vibrational state | Gregory Sion Ezra | GS |
| 1984 | Comparisons of classical and quantum dynamics for initially localized states | Eric Heller | GS |
| 1984 | Fourier transform methods for calculating action variables and semiclassical eigenvalues for coupled oscillator systems | Eric Heller | GS |
| 1984 | Microstructure of Two-Phase Random Media. IV. Expected Surface Area of a Dispersion of Penetrable Spheres and Its Characteristic Function | Salvatore Torquato | CV GS |
| 1984 | Non Markoffian theory of activated rate processes IV. The double well model | Abraham Nitzan | CV OA GS |
| 1984 | Observation of glass-like behavior in conjugated polymer molecules. | Richard Stratt | CV OA |
| 1984 | Resolution of the A/B Photoionization Branching Ratio Paradox for the 12CO2 + B(000) State | Mark Johnson | CV OA |
| 1984 | The statistical mechanics of a liquid of two-state molecules. | Richard Stratt | CV OA |
| 1984 | The statistical mechanics of a liquid of two-state molecules. II. The competition between quantum mechanics and a condensed phase. | Richard Stratt | CV OA |
| 1983 | A time dependent wave packet approach to three‐dimensional gas–surface scattering | Eric Heller | GS |
| 1983 | Comparison of Simple Potential Functions for Simulating Liquid Water. | William Jorgensen | CV OA GS |
| 1983 | Complex time dependent wave packet technique for thermal equilibrium systems: Electronic spectra | Eric Heller | GS |
| 1983 | Dynamic bond percolation theory, a microscopic model for diffusion in dynamically disordered systems. I. Definition and one dimensional case | Abraham Nitzan | CV OA GS |
| 1983 | Electronic properties of alkali trimers | Roberto Car | GS |
| 1983 | Impey RW and Klein ML | William Jorgensen | GS |
| 1983 | Microstructure of Two-Phase Random Media. III. The n-Point Matrix Probability Functions for Fully Penetrable Spheres | Salvatore Torquato | CV OA GS |
| 1983 | Microstructure of Two-Phase Random Media. II. The Mayer-Montroll and Kirkwood-Salsburg Hierarchies | Salvatore Torquato | CV OA GS |
| 1983 | Motion mechanism in framework solid electrolytes: Correlated hopping and diffusion. | Abraham Nitzan | CV OA |
| 1983 | Non Markoffian theory of activated rate processes I. Formalism. | Abraham Nitzan | CV OA GS |
| 1983 | Radiationless transitions in a new light | Eric Heller | GS |
| 1983 | Radiative and predissociative lifetimes of the V ·=0 level of the A 2·+ state of SH and SD from chemical and spectroscopic studies | James G. Anderson | CV |
| 1983 | Semiclassical quantization and extraction of eigenfunctions using arbitrary trajectories | Eric Heller | GS |
| 1983 | Stochastic classical trajectory approach to relaxation phenomena III. Comparison of trajectory results to quantum mechanical perturbation theory. | Abraham Nitzan | CV OA GS |
| 1983 | The enhancement of Raman Scattering, resonance Raman Scattering and fluorescence from molecules adsorbed on rough silver surfaces. | Abraham Nitzan | CV OA GS |
| 1983 | The equilibrium statistical mechanics of cooperative intramolecular behavior in molecules with coupled conformational/electronic transitions. | Richard Stratt | CV OA |
| 1983 | The thermal analogue of state-selected unimolecular reactions. | Richard Stratt | CV OA |
| 1982 | Correlated ionic motion in solid electrolytes: Tests of Smoluchowski dynamics and conductivity relations. | Abraham Nitzan | CV OA |
| 1982 | Correlation diagrams for rigid and nonrigid five‐body and XY5 six‐body systems | Gregory Sion Ezra | GS |
| 1982 | Exact time‐dependent wave packet propagation: Application to the photodissociation of methyl iodide | Eric Heller | GS |
| 1982 | Excited state geometry changes from preresonance Raman intensities: Isoprene and hexatriene | Eric Heller | GS |
| 1982 | First passage times and the kinetics of unimolecular dissociation. | Abraham Nitzan | CV OA |
| 1982 | Microstructure of Two-Phase Random Media. I. The n-Point Probability Functions | Salvatore Torquato | CV OA GS |
| 1982 | Monte Carlo evaluation of path integrals: quantal intramolecular degrees of freedom in solution. | Richard Stratt | CV OA |
| 1982 | Monte Carlo Simulation of n-Butane in Water. Conformational Evidence for the Hydrophobic Effect. | William Jorgensen | CV OA GS |
| 1982 | Monte Carlo Simulations of Liquid Tetrahydrofuran Including Pseudorotation. | William Jorgensen | CV OA |
| 1982 | Polyatomic Raman scattering for general harmonic potentials | Eric Heller | GS |
| 1982 | Quantum effects on conformational equilibria. | Richard Stratt | CV OA |
| 1982 | Revised TIPS for Simulations of Liquid Water and Aqueous Solutions. | William Jorgensen | CV OA GS |
| 1982 | The Nature of Dilute Solutions of Sodium Ion in Water, Methanol, and THF. | William Jorgensen | CV OA GS |
| 1981 | Can photochemistry be enhanced on rough surfaces? | Abraham Nitzan | CV OA GS |
| 1981 | Classical trajectory approach to photodissociation: The Wigner method | Eric Heller | GS |
| 1981 | Comment on Simulations of Liquid Ammonia Based on Quantum Mechanical Potential Functions. | William Jorgensen | CV OA |
| 1981 | Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations. | Richard Stratt | CV OA |
| 1981 | Finite thermodynamics of a Newton's law Carnot cycle. | Abraham Nitzan | CV OA GS |
| 1981 | Frozen Gaussians: A very simple semiclassical approximation | Eric Heller | GS |
| 1981 | Multidimensional wave functions from classical trajectories | Eric Heller | GS |
| 1981 | Quantum dynamical tunneling in bound states | Eric Heller | GS |
| 1981 | Rotational Analysis of Congested Spectra: Application of Population Labeling to the BaI C-X System | Mark Johnson | CV OA |
| 1981 | Sampling Methods for Monte Carlo Simulations of n-Butane in Dilute Solution. | William Jorgensen | CV OA |
| 1981 | Spectroscopic properties of molecules interacting with small dielectric particles. | Abraham Nitzan | CV OA GS |
| 1981 | Theoretical model for enhanced photochemistry on rough surfaces. | Abraham Nitzan | CV OA GS |
| 1980 | A coupled mode model relating Raman lineshapes to high ionic conductivity | Abraham Nitzan | CV OA |
| 1980 | A stochastic Langevin dynamics study of correlated ionic motion in one dimensional solid electrode. | Abraham Nitzan | CV OA |
| 1980 | Electromagnetic theory of enhanced Raman scattering by molecules adsorbed on rough surfaces. | Abraham Nitzan | CV OA GS |
| 1980 | Incubation times in the multiphoton dissociation of large molecules. | Abraham Nitzan | CV OA GS |
| 1980 | Intramolecular vibrational energy redistribution and the time evolution of molecular fluorescence. | Abraham Nitzan | CV OA GS |
| 1980 | Molecular spectra, Fermi resonances, and classical motion | Eric Heller | GS |
| 1980 | Numerical simulation for molecular multiphoton excitation models. | Abraham Nitzan | CV OA GS |
| 1980 | Quantum intramolecular dynamics: Criteria for stochastic and nonstochastic flow | Eric Heller | GS |
| 1980 | Random coupling models for intramolecular dynamics II. Multiphoton excitation of large molecules. | Abraham Nitzan | CV OA |
| 1980 | Random coupling models for intramolecular dynamics I. Mathematical approach. | Abraham Nitzan | CV OA GS |
| 1980 | Semiclassical statistical mechanics of fluids. II. An improved mean field effective pair potential. | Richard Stratt | CV OA |
| 1979 | Basis Set Dependence in Monte Carlo Simulations of Liquid Hydrogen Fluoride. | William Jorgensen | CV |
| 1979 | On the quantum mechanical implications of classical ergodicity. | Richard Stratt | CV OA |
| 1979 | Semiclassical Gaussian basis set method for molecular vibrational wave functions | Eric Heller | GS |
| 1979 | Semiclassical statistical mechanics of fluids: Nonperturbative incorporation of quantum effects in classical many-body models. | Richard Stratt | CV OA |
| 1979 | Semiclassical statistical mechanics of hard wall potentials via the transformed potential approach. | Richard Stratt | CV OA |
| 1979 | Theory of inverse electronic relaxations. | Abraham Nitzan | CV OA GS |
| 1979 | Time‐dependent theory of Raman scattering | Eric Heller | GS |
| 1978 | Photofragmentation of symmetric triatomic molecules: Time dependent picture | Eric Heller | GS |
| 1978 | Quantum corrections to classical photodissociation models | Eric Heller | GS |
| 1978 | Stochastic classical trajectory approach to relaxation phenomena. I. related record | Abraham Nitzan | CV OA GS |
| 1978 | Stochastic classical trajectory approach to relaxation phenomena. II. | Abraham Nitzan | CV OA GS |
| 1978 | Time dependent formulation of polyatomic photofragmentation: Application to H3+ | Eric Heller | GS |
| 1977 | A phase space sampling approach to equilibrium semiclassical statistical mechanics | Richard Stratt | CV OA |
| 1977 | Cooperative chemical instability phenomena in arrays of catalytic sites | Abraham Nitzan | CV GS |
| 1977 | Dynamics of gas solid interactions: Model calculations of energy transfer and sticking. | Abraham Nitzan | CV OA GS |
| 1977 | Phase space interpretation of semiclassical theory | Eric Heller | GS |
| 1977 | Resonance Raman scattering from multilevel thermally relaxing system | Abraham Nitzan | CV OA GS |
| 1976 | Classical S‐matrix limit of wave packet dynamics | Eric Heller | GS |
| 1976 | Time dependent variational approach to semiclassical dynamics | Eric Heller | GS |
| 1976 | Wigner phase space method: Analysis for semiclassical applications | Eric Heller | GS |
| 1975 | Energy gap law for vibrational relaxation of a molecule in a dense medium | Abraham Nitzan | CV OA GS |
| 1975 | Time‐dependent approach to semiclassical dynamics | Eric Heller | GS |
| 1974 | Fluctuations and transitions in chemically unstable systems: The analogy to phase transitions | Abraham Nitzan | CV OA GS |
| 1974 | Gas phase recombination of OH with NO and NO2 | James G. Anderson | CV |
| 1974 | On the theory of time resolved near resonance light scattering | Abraham Nitzan | CV OA GS |
| 1974 | Random coupling model for molecular dissociation | Eric Heller | GS |
| 1974 | Relaxation in simple quantum systems | Abraham Nitzan | CV OA GS |
| 1974 | Some features of vibrational relaxation of a diatomic molecule in a dense medium | Abraham Nitzan | CV OA GS |
| 1974 | Symmetry breaking instabilities in illuminated systems | Abraham Nitzan | CV OA GS |
| 1973 | Comments on optical selection studies | Abraham Nitzan | CV OA |
| 1973 | Effects of vibrational relaxation on molecular electronic transitions | Abraham Nitzan | CV OA GS |
| 1973 | Oscillations, multiple steady states and instabilities in illuminated systems | Abraham Nitzan | CV OA GS |
| 1972 | Intramolecular non radiative transitions in the "non Condon" scheme | Abraham Nitzan | CV OA GS |
| 1972 | Optical selection studies of radiationless decay in an isolated large molecule II; Role of the frequency changes | Abraham Nitzan | CV OA GS |
| 1972 | Radiationless decay and intrastate energy equilibrium in an isolated large molecule | Abraham Nitzan | CV OA |
| 1972 | Resonance Fluorescence from large molecules | Abraham Nitzan | CV OA GS |
| 1971 | Optical selection studies of radiationless decay in an isolated large molecule | Abraham Nitzan | CV OA GS |
| 1966 | Liquid theory for the instantaneous normal modes of a liquid. II. Solutions | Richard Stratt | CV |