Journal

The Journal of Physical Chemistry Letters

OpenAlex S123480357

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173 counted works of 173 linked

YearTitleAcademicsSources
2026 Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces Joseph Subotnik GS
2026 Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein–de Haas Joseph Subotnik GS
2025 Computing hydrogen tunneling splittings with nuclear-electronic orbital multireference configuration interaction Sharon Hammes-Schiffer CV
2025 Conical intersections and electronic momentum as viewed from phase space electronic structure theory Joseph Subotnik GS
2025 Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields Tianquan “Tim” Lian CV OA
2025 Different Charge Transport Mechanisms in Ti 3 C 2 T x MXene Monoflakes and Multiflakes Zahra Fakhraai OA GS
2025 Isotope Effects for Water at Pt(111) Computed with Nuclear-Electronic Orbital Theory Sharon Hammes-Schiffer; Yao Yang CV GS
2025 Learning Molecular Conformational Energies Using Semilocal Density Fingerprints Robert A. DiStasio Jr. OA GS
2025 Regularized Perturbation Theory for Ab Initio Solids Joonho Lee GS
2025 Temperature-Dependent Exciton Dynamics of Cs4CuSb2Cl12 Layered Double Perovskite Nanocrystal Thin Films Ou Chen GS
2025 The Quantum Information Science Challenge for Chemistry Kang-Kuen Ni OA GS
2024 Accurate excitation energies of point defects from fast particle–particle random phase approximation calculations Tianyu Zhu GS
2024 A linearized semiclassical dynamics study of the multiquantum vibrational relaxation of NO scattering from a Au (111) surface Nandini Ananth GS
2024 A many-body perspective of nuclear quantum effects in aqueous clusters Sharon Hammes-Schiffer CV
2024 Dynamic nuclear polarization with P1 centers in diamond Yifan Quan GS
2024 Electro-inductive Effects and Molecular Polarizability for Vibrational Probes on Electrode Surfaces Tianquan “Tim” Lian; Sharon Hammes-Schiffer CV OA
2024 Measuring the electric fields of ions captured in crown ethers Sharon Hammes-Schiffer CV
2024 Nuclear-electronic orbital time-dependent configuration interaction method Sharon Hammes-Schiffer CV
2024 Probing nonadiabaticity of proton-coupled electron transfer in ribonucleotide reductase Sharon Hammes-Schiffer CV
2024 Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 → SH + H Reaction Joseph Subotnik CV GS
2024 Squeezed protons and infrared plasmonic resonance energy transfer Sharon Hammes-Schiffer CV
2024 Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials Jarad Mason CV OA GS
2024 When a twist makes a difference: Exploring PCET and ESIPT on non-planar hydrogen-bonded donor-acceptor system Sharon Hammes-Schiffer CV
2023 Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? Timothy C Berkelbach GS
2023 Characterizing interfaces by Voronai tessellation Sharon Hammes-Schiffer; E. Chui-Ying Yan CV OA
2023 Coherent dynamic nuclear polarization using chirped pulses Yifan Quan GS
2023 Electron Trapping Prolongs the Lifetime of Charge-Separated States in 2D Perovskite Nanoplatelet-Hole Acceptor Complexes Tianquan “Tim” Lian CV OA
2023 Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes Sharon Hammes-Schiffer CV
2023 Modeling the weak pH dependence of proton-coupled electron transfer for tryptophan derivatives Sharon Hammes-Schiffer CV
2023 Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory Joseph Subotnik CV GS
2023 Nuclear-electronic orbital quantum mechanical/molecular mechanical real-time dynamics Sharon Hammes-Schiffer CV
2023 Resonant mixing dynamic nuclear polarization Yifan Quan GS
2023 Solvent induced proton polarization within the nuclear-electronic orbital framework Sharon Hammes-Schiffer CV
2023 Statistical Mechanical Design Principles for Coarse-Grained Interactions Across Different Conformational Free Energy Surfaces Jaehyeok Jin CV OA GS
2022 Concerted electron-nuclear motion in proton-coupled electron transfer-driven Grotthuss-type proton translocation Eric Arsenault GS
2022 Correlation between electronic descriptor and proton-coupled electron transfer thermodynamics in doped graphite-conjugated catalysts Sharon Hammes-Schiffer CV
2022 Ground-state properties of metallic solids from ab initio coupled-cluster theory Timothy C Berkelbach GS
2022 Integrated, stretched, and adiabatic solid effects Yifan Quan GS
2022 Investigation of the Electronic and Vibrational Structures of the 2-Furanyloxy Radical using Photoelectron Imaging and Photodetachment Spectroscopy via the Dipole-Bound State of the 2-Furanyloxide Anion Lai-Sheng Wang CV
2022 Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method Joseph Subotnik CV GS
2022 Multicomponent orbital optimized perturbation theory with density fitting: Anharmonic zero-point energies in protonated water clusters Sharon Hammes-Schiffer CV
2022 Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling Sharon Hammes-Schiffer CV
2022 Near-Infrared Plasmon-Induced Hot Electron Extraction Evidence in an Indium Tin Oxide Nanoparticle/Monolayer Molybdenum Disulfide Heterostructure Xiaoyang Zhu OA GS
2022 Observation of Core-Excited Dipole-Bound States Lai-Sheng Wang CV
2022 Periodic coupled-cluster Green’s function for photoemission spectra of realistic solids Tianyu Zhu GS
2022 Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework Jeffrey R. Long CV
2022 Quantifying the Ligand-Induced Triplet Energy Transfer Barrier in a Quantum Dot-Based Upconversion System Tianquan “Tim” Lian CV OA
2022 Quantum Simulations of Vibrational Strong Coupling via Path Integrals Abraham Nitzan; Sharon Hammes-Schiffer; Joseph Subotnik CV OA GS
2022 Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy Diptarka Hait CV
2022 Role of Molecular Layering in the Enhanced Mechanical Properties of Stable Glasses Zahra Fakhraai; Patrick J. Walsh OA GS
2022 Strong Coupling in Infrared Plasmonic Cavities Abraham Nitzan CV OA GS
2022 Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic Fields Joseph Subotnik CV GS
2022 Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization Robert A. DiStasio Jr. OA GS
2021 Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels Sharon Hammes-Schiffer CV
2021 Artificial neural networks as propagators in quantum dynamics Sharon Hammes-Schiffer CV
2021 Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics Sharon Hammes-Schiffer CV GS
2021 How O2-Binding Affect Structural Evolution of Medium Even-Sized Gold Clusters Aun− (n = 20−34) Lai-Sheng Wang CV
2021 Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons Sharon Hammes-Schiffer CV
2021 Observation of Electric-Field-Induced Liberation of Guest Molecules from Clathrate Hydrate Christoph Rose-Petruck CV OA GS
2021 Optical Anisotropy and Phase Transitions in Lead Halide Perovskites Xiaoyang Zhu OA GS
2021 Orbital Optimized Density Functional Theory for Electronic Excited States Diptarka Hait CV OA
2021 Proton-coupled defects impact O·H bond dissociation free energies on metal oxide surfaces Sharon Hammes-Schiffer CV
2021 Quantum Dot Photocatalysts for Organic Transformations Ou Chen CV GS
2021 Regional embedding enables high-level quantum chemistry for surface science Timothy C Berkelbach GS
2021 Regularized second order Møller-Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry for the same … Joonho Lee GS
2021 Transient Symmetry Controls Photo Dynamics near Conical Intersections Peter Weber CV
2020 Ab Initio Linear and Pump–Probe Spectroscopy of Excitons in Molecular Crystals Timothy C Berkelbach GS
2020 Broad-Band Near-Infrared Doublet Emission in a Tetrathiafulvalene-Based Metal–Organic Framework Xiaoyang Zhu OA GS
2020 Charge Transfer Through Redox Molecular Junctions in Non- Equilibrated Solvents Abraham Nitzan CV OA
2020 Colloidal Assembly of Au-Quantum Dot-Au Sandwiched Nanostructures with Strong Plasmon-Exciton Coupling Ou Chen CV GS
2020 Double hangman iron porphyrin and the effect of electrostatic nonbonding interactions on carbon dioxide reduction Miguel I. Gonzalez GS
2020 Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads Sharon Hammes-Schiffer CV
2020 Exploring the Magnetic Properties of the Largest Single-Molecule Magnets Matthew Coley-O'Rourke GS
2020 Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations Sharon Hammes-Schiffer CV
2020 Halogen bonding facilitates intersystem crossing in iodo-BODIPY chromophores David M. Chenoweth GS
2020 Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach Diptarka Hait CV OA
2020 Local Atomic Heat Currents and Classical Interference in Single- Molecule Heat Conduction Abraham Nitzan CV OA GS
2020 Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost Sharon Hammes-Schiffer CV GS
2020 Nuclear-electronic orbital multistate density functional theory Sharon Hammes-Schiffer CV
2020 Observation of Boron-Metal Quadruple Bonding in RhB(BO–) and RhB Lai-Sheng Wang CV
2020 Polarization of Valence Orbitals by the Intramolecular Electric Field from a Diffuse Dipole-Bound Electron Lai-Sheng Wang; Brenda Rubenstein CV OA GS
2020 Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation Sharon Hammes-Schiffer CV GS
2020 Solvent mediated excited state proton transfer in indigo carmine Eric Arsenault GS
2020 The Ground State Electronic Energy of Benzene Diptarka Hait CV OA
2020 Transient drude response dominates near-infrared pump–probe reflectivity in nodal-line semimetals ZrSiS and ZrSiSe Leslie Schoop GS
2020 Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition Tianyu Zhu GS
2019 Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal-Organic Frameworks Jeffrey R. Long; Phillip Milner CV GS
2019 A Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited Abraham Nitzan; Joseph Subotnik CV OA GS
2019 Au60−: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au13 Lai-Sheng Wang CV
2019 Chiral Water Superstructures around Antiparallel β‑Sheets Observed by Chiral Vibrational Sum Frequency Generation Spectroscopy E. Chui-Ying Yan CV OA
2019 Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework Sharon Hammes-Schiffer CV
2019 Kinetics of proton discharge on metal electrodes: Effects of vibrational nonadiabaticity and solvent dynamics Sharon Hammes-Schiffer CV
2019 Molecular vibrational frequencies within the nuclear-electronic orbital framework Sharon Hammes-Schiffer CV
2019 Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study Timothy C Berkelbach GS
2019 Probing the Critical Dipole Moment to Support Excited Dipole-Bound States in Valence-Bound Anions Lai-Sheng Wang CV
2019 Reducing Optical Gain Threshold in Two-Dimensional CdSe Nanoplatelets by Giant Oscillator Strength Transition Effect Tianquan “Tim” Lian CV OA
2019 Resonant Two-Photon Photoelectron Imaging and Intersystem Crossing from Excited Dipole-Bound States of Cold Anions Lai-Sheng Wang CV
2019 The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration Joseph Subotnik CV GS
2019 Third-order Møller–Plesset perturbation theory made useful? Choice of orbitals and scaling greatly improves accuracy for thermochemistry, kinetics, and intermolecular interactions Joonho Lee GS
2019 Ultrafast Charge Separation in Two-Dimensional CsPbBr3 Perovskite Nanoplatelets Tianquan “Tim” Lian CV OA
2019 Understanding missing entropy in coarse-grained systems: Addressing issues of representability and transferability Jaehyeok Jin CV OA GS
2018 Accurate Predictions of Dipole-Bound Anion Binding Energies via Quantum Monte Carlo Brenda Rubenstein CV OA GS
2018 A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality? Joseph Subotnik; Abraham Nitzan CV OA GS
2018 Autodetachment from vibrationally excited vinylidene anions Marissa Weichman CV OA
2018 Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism Diptarka Hait CV OA
2018 Delocalization errors in density functional theory are essentially quadratic in fractional electron number Diptarka Hait CV OA
2018 Determination of CO Adsorption Sites on Gold Clusters Aun− (n = 21-25) − A Size Region That Bridges the Pyramidal and Core-Shell Structures Lai-Sheng Wang CV
2018 Determining Orientations of Optical Transition Dipole Moments using Ultrafast X-Ray Scattering Peter Weber CV
2018 Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces Tianquan “Tim” Lian CV OA
2018 Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer Sharon Hammes-Schiffer CV
2018 Kinetic Schemes in Open Interacting Systems Abraham Nitzan CV OA
2018 Multicomponent time-dependent density functional theory: Proton and electron excitation energies Sharon Hammes-Schiffer CV GS
2018 Pressure-Induced Phase Transformation and Bandgap Engineering of Formamidinium Lead Iodide Perovskite Nanocrystals Ou Chen; Brenda Rubenstein CV OA GS
2018 Synthesis of All-Inorganic Cd-Doped CsPbCl3 Perovskite Nanocrystals with Dual-Wavelength Emission Ou Chen; Brenda Rubenstein CV OA GS
2017 Electrostatic Screening of Charged Defects in Monolayer MoS 2 Xiaoyang Zhu OA GS
2017 High-Efficiency Optical Gain in Type-II Semiconductor Nanocrystals of Alloyed Colloidal Quantum Wells Tianquan “Tim” Lian CV OA
2017 High-Resolution Photoelectron Imaging of Cryogenically-Cooled C59N– and (C59N)22– Azafullerene Anions Lai-Sheng Wang CV
2017 Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated? Sharon Hammes-Schiffer CV GS
2017 Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries Sharon Hammes-Schiffer CV GS
2017 Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg- Excited N‐Methyl Morpholine Peter Weber CV
2016 Assessing the potential effects of active site Mg2+ ions in the glmS ribozyme-cofactor complex Sharon Hammes-Schiffer CV
2016 Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase Sharon Hammes-Schiffer CV
2016 Limits of Carrier Diffusion in n-Type and p-Type CH3NH3PbI3 Perovskite Single Crystals Jonathan S. Owen; Xavier Roy CV GS
2016 Mechanism for Broadband White-Light Emission from Two-Dimensional (110) Hybrid Perovskites Xiaoyang Zhu OA GS
2016 Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide Complex William Jorgensen CV OA
2016 Photoferroelectric and photopiezoelectric properties of organometal halide perovskites Andrew M. Rappe GS
2016 Self-interaction corrected functional calculations of the CH3CN- dipole bound anion Peter Weber CV OA
2015 Are mobilities in hybrid organic–inorganic halide perovskites actually “high”? Andrew M. Rappe GS
2015 Calculation of electrochemical reorganization energies for redox molecules at self-assembled monolayer modified electrodes Sharon Hammes-Schiffer CV
2015 Characterization of Parallel β-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy E. Chui-Ying Yan CV OA
2015 Charge carriers in hybrid organic-inorganic lead halide perovskites might be protected as large polarons Xiaoyang Zhu GS
2015 Charge Saturation and Intrinsic Doping in Electrolyte-Gated Organic Semiconductors Xiaoyang Zhu OA GS
2015 Conformation-Selective Resonant Photoelectron Spectroscopy via Dipole-Bound States of Cold Anions Lai-Sheng Wang CV
2015 Does Nonadiabatic Transition State Theory Make Sense Without Decoherence? Joseph Subotnik CV GS
2015 Ferroelectric domain wall induced band gap reduction and charge separation in organometal halide perovskites Andrew M. Rappe GS
2015 First-principles calculation of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3–xClx Andrew M. Rappe GS
2015 Infrared Spectroscopic Study of Vibrational Modes in Methylammonium Lead Halide Perovskites Jonathan S. Owen CV
2015 Nuclear Dynamics at Molecule-Metal Interfaces: A pseudoparticle perspective Abraham Nitzan CV OA GS
2015 Phase space structures explain hydrogen atom roaming in formaldehyde decomposition Gregory Sion Ezra GS
2015 Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces Andrew M. Rappe GS
2015 Role of solvent dynamics in photoinduced proton-coupled electron transfer in a phenol-amine complex in solution Sharon Hammes-Schiffer CV
2015 Simulating excited state dynamics in systems with multiple avoided crossings using mapping variable ring polymer molecular dynamics Nandini Ananth GS
2015 Structural evidence of amyloid fibril formation in the putative aggregation domain of TDP-43 Ann E. McDermott GS
2015 Vibrational State-Selective Resonant Two-Photon Photoelectron Spectroscopy of AuS– via a Spin-Forbidden Excited State Lai-Sheng Wang CV
2014 Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems Robert A. DiStasio Jr. CV OA GS
2014 How to Draw Energy Level Diagrams in Excitonic Solar Cells Xiaoyang Zhu OA GS
2014 Probing nonadiabaticity in the proton-coupled electron transfer reaction catalyzed by soybean lipoxygenase Sharon Hammes-Schiffer CV GS
2013 Charge-transfer excited states and proton transfer in model guanine-cytosine DNA duplexes in water Sharon Hammes-Schiffer CV
2013 Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. William Jorgensen CV OA
2013 Hiding in Plain Sight: Unmasking the Diffuse Spectral Signatures of the Protonated N-Terminus in Simple Peptides Mark Johnson CV OA
2013 High-resolution imaging of electric field enhancement of a single silver nanowire using QD modified AFM tips Tianquan “Tim” Lian CV OA
2013 Structural Dynamics and Charge Transfer in Electronically Excited N,N’- Dimethylpiperazine Peter Weber CV OA
2013 Theoretical design of molecular electrocatalysts with flexible pendant amines for hydrogen production and oxidation Sharon Hammes-Schiffer CV
2012 Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene. Joseph Subotnik CV GS
2012 Isomer-specific IR-IR Double-Resonance Spectroscopy of D2-Tagged, Protonated Dipeptides Prepared in a Cryogenic Ion Trap Mark Johnson CV OA
2011 Anomalously Large Polarization Effect Responsible for Excitonic Red Shifts in PbSe Quantum Dot Solids Xiaoyang Zhu OA GS
2011 A simple Marcus-theory type model for hydrogen atom transfer/proton-coupled electron transfer James Mayer GS
2011 Chemsorption-Induced 2D-3D-2D Structural Transitions in Gold Heptamer: (CO)nAu7– (n = 1-4) Lai-Sheng Wang CV
2011 Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics Sharon Hammes-Schiffer CV GS
2011 Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution Sharon Hammes-Schiffer CV GS
2011 Magnetic Field Control of the Current through Molecular Ring Junctions Abraham Nitzan CV OA GS
2011 Quantum mechanical/molecular mechanical study of the HDV Ribozyme: Impact of the catalytic metal ion on the mechanism Sharon Hammes-Schiffer CV
2011 Raman scattering and electronic heating in molecular conduction junctions Abraham Nitzan CV OA GS
2011 Structural Variations of an Organic Glassformer Vapor-Deposited onto a Temperature Gradient Stage Zahra Fakhraai CV OA GS
2011 Tuning the Surface Structure and Optical Properties of CdSe Clusters Using Coordination Chemistry Jonathan S. Owen CV
2011 Unraveling the anomalous solvatochromic response of the formate ion vibrational spectrum: An infrared, Ar-tagging study of the HCO2 ¯, DCO2 ¯, and HCO2 ¯•H2O ions Mark Johnson CV OA
2011 When the Heterogeneous Appears Homogeneous: Discrepant Measures of Heterogeneity in Single Molecule Observables Laura J. Kaufman GS
2010 Intrinsic charge trapping in organic and polymeric semiconductors: a physical chemistry perspective Xiaoyang Zhu GS
2010 Isolating the spectral signatures of individual sites in water networks using vibrational double-resonance spectroscopy of cluster isotopomers Mark Johnson CV OA
2010 Mixing at the Charged Interface of a Polymer Semiconductor and a Polyelectrolyte Dielectric Xiaoyang Zhu OA GS
2010 Quantifying membrane curvature generation of Drosophila amphiphysin N-BAR domains Tobias Baumgart GS
2010 Theoretical perspectives of DNA: Editorial Sharon Hammes-Schiffer CV
2010 Ultrafast Dynamics of Highly Excited Trans-Stilbene: A Different Twist Peter Weber CV OA