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The Journal of Physical Chemistry Letters
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Each figure with its percentile among the ranked journals. A is the median, over the academics with a work here, of that academic’s citations to the works this site counts for them - never a Google Scholar profile total. Over every academic of this field, all years, whatever the filters select.
A · academics’ median10,796.5 · 41%
B · citations per work69.5 · 32%
N · works173 · 84%
P · academics42 · 83%
Formula result0.619
From this institution
Under these filters. A work with no citation count is unknown here, never a zero.
Works172
Citations8,343 over 120 of 172 works
Citations per counted work69.5
Weighted citations—
Academics42
Departments8
First seen2010
Works placed per year
172 of these 172 works carry a year; an undated work is in no year. Works placed, under these filters.
Departments publishing there 8
| Department | Works |
|---|---|
| Princeton Chemistry | 59 |
| Penn Chemistry | 33 |
| Brown Chemistry | 27 |
| Columbia Chemistry | 27 |
| Yale Chemistry | 17 |
| Cornell Chemistry | 8 |
| Harvard Chemistry | 7 |
| Dartmouth Chemistry | 1 |
A work held by two departments counts once in each, so these add up to more than the works above.
Works placed there 172
| Year | Title | Academics | Citations |
|---|---|---|---|
| 2015 | Charge carriers in hybrid organic-inorganic lead halide perovskites might be protected as large polarons | Xiaoyang Zhu | 713 |
| 2016 | Mechanism for Broadband White-Light Emission from Two-Dimensional (110) Hybrid Perovskites | Xiaoyang Zhu | 601 |
| 2015 | Ferroelectric domain wall induced band gap reduction and charge separation in organometal halide perovskites | Andrew M. Rappe | 395 |
| 2010 | Intrinsic charge trapping in organic and polymeric semiconductors: a physical chemistry perspective | Xiaoyang Zhu | 301 |
| 2015 | Are mobilities in hybrid organic–inorganic halide perovskites actually “high”? | Andrew M. Rappe | 290 |
| 2015 | First-principles calculation of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3–xClx | Andrew M. Rappe | 255 |
| 2014 | Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems | Robert A. DiStasio Jr. | 229 |
| 2021 | Orbital Optimized Density Functional Theory for Electronic Excited States | Diptarka Hait | 219 |
| 2017 | Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries | Sharon Hammes-Schiffer | 167 |
| 2020 | The Ground State Electronic Energy of Benzene | Diptarka Hait | 154 |
| 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 | 150 |
| 2015 | Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces | Andrew M. Rappe | 149 |
| 2011 | A simple Marcus-theory type model for hydrogen atom transfer/proton-coupled electron transfer | James Mayer | 136 |
| 2018 | Delocalization errors in density functional theory are essentially quadratic in fractional electron number | Diptarka Hait | 133 |
| 2016 | Limits of Carrier Diffusion in n-Type and p-Type CH3NH3PbI3 Perovskite Single Crystals | Jonathan S. Owen · Xavier Roy | 131 |
| 2018 | Synthesis of All-Inorganic Cd-Doped CsPbCl3 Perovskite Nanocrystals with Dual-Wavelength Emission | Brenda Rubenstein · Ou Chen | 121 |
| 2016 | Photoferroelectric and photopiezoelectric properties of organometal halide perovskites | Andrew M. Rappe | 118 |
| 2021 | Quantum Dot Photocatalysts for Organic Transformations | Ou Chen | 115 |
| 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 | 114 |
| 2017 | Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated? | Sharon Hammes-Schiffer | 109 |
| 2018 | Pressure-Induced Phase Transformation and Bandgap Engineering of Formamidinium Lead Iodide Perovskite Nanocrystals | Brenda Rubenstein · Ou Chen | 107 |
| 2012 | Isomer-specific IR-IR Double-Resonance Spectroscopy of D2-Tagged, Protonated Dipeptides Prepared in a Cryogenic Ion Trap | Mark Johnson | 106 |
| 2011 | Anomalously Large Polarization Effect Responsible for Excitonic Red Shifts in PbSe Quantum Dot Solids | Xiaoyang Zhu | 103 |
| 2019 | Ultrafast Charge Separation in Two-Dimensional CsPbBr3 Perovskite Nanoplatelets | Tianquan “Tim” Lian | 94 |
| 2020 | Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation | Sharon Hammes-Schiffer | 94 |
| 2019 | Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study | Timothy C Berkelbach | 91 |
| 2015 | Structural evidence of amyloid fibril formation in the putative aggregation domain of TDP-43 | Ann E. McDermott | 90 |
| 2019 | Understanding missing entropy in coarse-grained systems: Addressing issues of representability and transferability | Jaehyeok Jin | 88 |
| 2021 | Regional embedding enables high-level quantum chemistry for surface science | Timothy C Berkelbach | 82 |
| 2020 | Double hangman iron porphyrin and the effect of electrostatic nonbonding interactions on carbon dioxide reduction | Miguel I. Gonzalez | 80 |
| 2018 | Multicomponent time-dependent density functional theory: Proton and electron excitation energies | Sharon Hammes-Schiffer | 80 |
| 2011 | Structural Variations of an Organic Glassformer Vapor-Deposited onto a Temperature Gradient Stage | Zahra Fakhraai | 76 |
| 2014 | How to Draw Energy Level Diagrams in Excitonic Solar Cells | Xiaoyang Zhu | 74 |
| 2014 | Probing nonadiabaticity in the proton-coupled electron transfer reaction catalyzed by soybean lipoxygenase | Sharon Hammes-Schiffer | 72 |
| 2011 | Magnetic Field Control of the Current through Molecular Ring Junctions | Abraham Nitzan | 70 |
| 2013 | Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. | William Jorgensen | 69 |
| 2011 | Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics | Sharon Hammes-Schiffer | 68 |
| 2021 | Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics | Sharon Hammes-Schiffer | 64 |
| 2015 | Simulating excited state dynamics in systems with multiple avoided crossings using mapping variable ring polymer molecular dynamics | Nandini Ananth | 62 |
| 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 | 62 |
| 2020 | Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost | Sharon Hammes-Schiffer | 62 |
| 2017 | Electrostatic Screening of Charged Defects in Monolayer MoS 2 | Xiaoyang Zhu | 59 |
| 2010 | Quantifying membrane curvature generation of Drosophila amphiphysin N-BAR domains | Tobias Baumgart | 59 |
| 2013 | Hiding in Plain Sight: Unmasking the Diffuse Spectral Signatures of the Protonated N-Terminus in Simple Peptides | Mark Johnson | 56 |
| 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 | 56 |
| 2019 | Reducing Optical Gain Threshold in Two-Dimensional CdSe Nanoplatelets by Giant Oscillator Strength Transition Effect | Tianquan “Tim” Lian | 55 |
| 2020 | Halogen bonding facilitates intersystem crossing in iodo-BODIPY chromophores | David M. Chenoweth | 54 |
| 2019 | The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration | Joseph Subotnik | 52 |
| 2011 | Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution | Sharon Hammes-Schiffer | 51 |
| 2020 | Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition | Tianyu Zhu | 49 |
| 2020 | Solvent mediated excited state proton transfer in indigo carmine | Eric Arsenault | 49 |
| 2012 | Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene. | Joseph Subotnik | 46 |
| 2019 | Chiral Water Superstructures around Antiparallel β‑Sheets Observed by Chiral Vibrational Sum Frequency Generation Spectroscopy | E. Chui-Ying Yan | 45 |
| 2015 | Phase space structures explain hydrogen atom roaming in formaldehyde decomposition | Gregory Sion Ezra | 43 |
| 2024 | Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials | Jarad Mason | 43 |
| 2017 | High-Efficiency Optical Gain in Type-II Semiconductor Nanocrystals of Alloyed Colloidal Quantum Wells | Tianquan “Tim” Lian | 43 |
| 2013 | Structural Dynamics and Charge Transfer in Electronically Excited N,N’- Dimethylpiperazine | Peter Weber | 42 |
| 2022 | Ground-state properties of metallic solids from ab initio coupled-cluster theory | Timothy C Berkelbach | 42 |
| 2015 | Characterization of Parallel β-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy | E. Chui-Ying Yan | 41 |
| 2011 | When the Heterogeneous Appears Homogeneous: Discrepant Measures of Heterogeneity in Single Molecule Observables | Laura J. Kaufman | 39 |
| 2015 | Nuclear Dynamics at Molecule-Metal Interfaces: A pseudoparticle perspective | Abraham Nitzan | 37 |
| 2018 | Accurate Predictions of Dipole-Bound Anion Binding Energies via Quantum Monte Carlo | Brenda Rubenstein | 35 |
| 2025 | The Quantum Information Science Challenge for Chemistry | Kang-Kuen Ni | 33 |
| 2019 | Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal-Organic Frameworks | Jeffrey R. Long · Phillip Milner | 32 |
| 2022 | Quantum Simulations of Vibrational Strong Coupling via Path Integrals | Abraham Nitzan · Joseph Subotnik · Sharon Hammes-Schiffer | 32 |
| 2010 | Isolating the spectral signatures of individual sites in water networks using vibrational double-resonance spectroscopy of cluster isotopomers | Mark Johnson | 32 |
| 2018 | Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces | Tianquan “Tim” Lian | 30 |
| 2011 | Raman scattering and electronic heating in molecular conduction junctions | Abraham Nitzan | 30 |
| 2022 | Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method | Joseph Subotnik | 30 |
| 2015 | Does Nonadiabatic Transition State Theory Make Sense Without Decoherence? | Joseph Subotnik | 30 |
| 2020 | Colloidal Assembly of Au-Quantum Dot-Au Sandwiched Nanostructures with Strong Plasmon-Exciton Coupling | Ou Chen | 29 |
| 2010 | Mixing at the Charged Interface of a Polymer Semiconductor and a Polyelectrolyte Dielectric | Xiaoyang Zhu | 28 |
| 2022 | Quantifying the Ligand-Induced Triplet Energy Transfer Barrier in a Quantum Dot-Based Upconversion System | Tianquan “Tim” Lian | 28 |
| 2020 | Local Atomic Heat Currents and Classical Interference in Single- Molecule Heat Conduction | Abraham Nitzan | 28 |
| 2020 | Broad-Band Near-Infrared Doublet Emission in a Tetrathiafulvalene-Based Metal–Organic Framework | Xiaoyang Zhu | 25 |
| 2023 | Electron Trapping Prolongs the Lifetime of Charge-Separated States in 2D Perovskite Nanoplatelet-Hole Acceptor Complexes | Tianquan “Tim” Lian | 25 |
| 2023 | Coherent dynamic nuclear polarization using chirped pulses | Yifan Quan | 25 |
| 2015 | Charge Saturation and Intrinsic Doping in Electrolyte-Gated Organic Semiconductors | Xiaoyang Zhu | 24 |
| 2022 | Near-Infrared Plasmon-Induced Hot Electron Extraction Evidence in an Indium Tin Oxide Nanoparticle/Monolayer Molybdenum Disulfide Heterostructure | Xiaoyang Zhu | 24 |
| 2022 | Strong Coupling in Infrared Plasmonic Cavities | Abraham Nitzan | 24 |
| 2020 | Polarization of Valence Orbitals by the Intramolecular Electric Field from a Diffuse Dipole-Bound Electron | Brenda Rubenstein · Lai-Sheng Wang | 23 |
| 2021 | Optical Anisotropy and Phase Transitions in Lead Halide Perovskites | Xiaoyang Zhu | 22 |
| 2018 | Autodetachment from vibrationally excited vinylidene anions | Marissa Weichman | 22 |
| 2020 | Transient drude response dominates near-infrared pump–probe reflectivity in nodal-line semimetals ZrSiS and ZrSiSe | Leslie Schoop | 22 |
| 2024 | Accurate excitation energies of point defects from fast particle–particle random phase approximation calculations | Tianyu Zhu | 22 |
| 2010 | Ultrafast Dynamics of Highly Excited Trans-Stilbene: A Different Twist | Peter Weber | 21 |
| 2022 | Role of Molecular Layering in the Enhanced Mechanical Properties of Stable Glasses | Patrick J. Walsh · Zahra Fakhraai | 21 |
| 2016 | Self-interaction corrected functional calculations of the CH3CN- dipole bound anion | Peter Weber | 20 |
| 2022 | Integrated, stretched, and adiabatic solid effects | Yifan Quan | 20 |
| 2022 | Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic Fields | Joseph Subotnik | 20 |
| 2023 | Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? | Timothy C Berkelbach | 18 |
| 2016 | Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide Complex | William Jorgensen | 18 |
| 2020 | Exploring the Magnetic Properties of the Largest Single-Molecule Magnets | Matthew Coley-O'Rourke | 17 |
| 2025 | Different Charge Transport Mechanisms in Ti 3 C 2 T x MXene Monoflakes and Multiflakes | Zahra Fakhraai | 17 |
| 2022 | Periodic coupled-cluster Green’s function for photoemission spectra of realistic solids | Tianyu Zhu | 17 |
| 2022 | Concerted electron-nuclear motion in proton-coupled electron transfer-driven Grotthuss-type proton translocation | Eric Arsenault | 17 |
| 2024 | A linearized semiclassical dynamics study of the multiquantum vibrational relaxation of NO scattering from a Au (111) surface | Nandini Ananth | 15 |
| 2019 | A Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited | Abraham Nitzan · Joseph Subotnik | 15 |
| 2018 | Kinetic Schemes in Open Interacting Systems | Abraham Nitzan | 15 |
| 2023 | Resonant mixing dynamic nuclear polarization | Yifan Quan | 15 |
| 2023 | Characterizing interfaces by Voronai tessellation | E. Chui-Ying Yan · Sharon Hammes-Schiffer | 15 |
| 2018 | A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality? | Abraham Nitzan · Joseph Subotnik | 14 |
| 2023 | Statistical Mechanical Design Principles for Coarse-Grained Interactions Across Different Conformational Free Energy Surfaces | Jaehyeok Jin | 13 |
| 2022 | Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization | Robert A. DiStasio Jr. | 12 |
| 2013 | High-resolution imaging of electric field enhancement of a single silver nanowire using QD modified AFM tips | Tianquan “Tim” Lian | 12 |
| 2025 | Conical intersections and electronic momentum as viewed from phase space electronic structure theory | Joseph Subotnik | 12 |
| 2024 | Measuring the electric fields of ions captured in crown ethers | Sharon Hammes-Schiffer | 12 |
| 2025 | Regularized Perturbation Theory for Ab Initio Solids | Joonho Lee | 10 |
| 2024 | Dynamic nuclear polarization with P1 centers in diamond | Yifan Quan | 10 |
| 2020 | Ab Initio Linear and Pump–Probe Spectroscopy of Excitons in Molecular Crystals | Timothy C Berkelbach | 9 |
| 2023 | Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory | Joseph Subotnik | 9 |
| 2024 | Electro-inductive Effects and Molecular Polarizability for Vibrational Probes on Electrode Surfaces | Sharon Hammes-Schiffer · Tianquan “Tim” Lian | 8 |
| 2021 | Observation of Electric-Field-Induced Liberation of Guest Molecules from Clathrate Hydrate | Christoph Rose-Petruck | 7 |
| 2025 | Isotope Effects for Water at Pt(111) Computed with Nuclear-Electronic Orbital Theory | Sharon Hammes-Schiffer · Yao Yang | 6 |
| 2026 | Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein–de Haas | Joseph Subotnik | 5 |
| 2018 | Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism | Diptarka Hait | 4 |
| 2025 | Temperature-Dependent Exciton Dynamics of Cs4CuSb2Cl12 Layered Double Perovskite Nanocrystal Thin Films | Ou Chen | 3 |
| 2025 | Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields | Tianquan “Tim” Lian | 3 |
| 2024 | Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 → SH + H Reaction | Joseph Subotnik | 3 |
| 2020 | Charge Transfer Through Redox Molecular Junctions in Non- Equilibrated Solvents | Abraham Nitzan | 0 |
| 2018 | Determining Orientations of Optical Transition Dipole Moments using Ultrafast X-Ray Scattering | Peter Weber | — |
| 2021 | Transient Symmetry Controls Photo Dynamics near Conical Intersections | Peter Weber | — |
| 2017 | Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg- Excited N‐Methyl Morpholine | Peter Weber | — |
| 2019 | Resonant Two-Photon Photoelectron Imaging and Intersystem Crossing from Excited Dipole-Bound States of Cold Anions | Lai-Sheng Wang | — |
| 2017 | High-Resolution Photoelectron Imaging of Cryogenically-Cooled C59N– and (C59N)22– Azafullerene Anions | Lai-Sheng Wang | — |
| 2019 | Au60−: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au13 | Lai-Sheng Wang | — |
| 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 | — |
| 2015 | Conformation-Selective Resonant Photoelectron Spectroscopy via Dipole-Bound States of Cold Anions | Lai-Sheng Wang | — |
| 2011 | Chemsorption-Induced 2D-3D-2D Structural Transitions in Gold Heptamer: (CO)nAu7– (n = 1-4) | Lai-Sheng Wang | — |
| 2021 | How O2-Binding Affect Structural Evolution of Medium Even-Sized Gold Clusters Aun− (n = 20−34) | Lai-Sheng Wang | — |
| 2015 | Vibrational State-Selective Resonant Two-Photon Photoelectron Spectroscopy of AuS– via a Spin-Forbidden Excited State | Lai-Sheng Wang | — |
| 2020 | Observation of Boron-Metal Quadruple Bonding in RhB(BO–) and RhB | Lai-Sheng Wang | — |
| 2022 | Observation of Core-Excited Dipole-Bound States | Lai-Sheng Wang | — |
| 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 | — |
| 2019 | Probing the Critical Dipole Moment to Support Excited Dipole-Bound States in Valence-Bound Anions | Lai-Sheng Wang | — |
| 2022 | Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy | Diptarka Hait | — |
| 2015 | Infrared Spectroscopic Study of Vibrational Modes in Methylammonium Lead Halide Perovskites | Jonathan S. Owen | — |
| 2011 | Tuning the Surface Structure and Optical Properties of CdSe Clusters Using Coordination Chemistry | Jonathan S. Owen | — |
| 2025 | Learning Molecular Conformational Energies Using Semilocal Density Fingerprints | Robert A. DiStasio Jr. | — |
| 2022 | Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework | Jeffrey R. Long | — |
| 2026 | Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces | Joseph Subotnik | — |
| 2024 | When a twist makes a difference: Exploring PCET and ESIPT on non-planar hydrogen-bonded donor-acceptor system | Sharon Hammes-Schiffer | — |
| 2022 | Multicomponent orbital optimized perturbation theory with density fitting: Anharmonic zero-point energies in protonated water clusters | Sharon Hammes-Schiffer | — |
| 2019 | Molecular vibrational frequencies within the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | — |
| 2020 | Nuclear-electronic orbital multistate density functional theory | Sharon Hammes-Schiffer | — |
| 2023 | Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes | Sharon Hammes-Schiffer | — |
| 2021 | Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels | Sharon Hammes-Schiffer | — |
| 2020 | Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads | Sharon Hammes-Schiffer | — |
| 2024 | Squeezed protons and infrared plasmonic resonance energy transfer | Sharon Hammes-Schiffer | — |
| 2016 | Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase | Sharon Hammes-Schiffer | — |
| 2015 | Role of solvent dynamics in photoinduced proton-coupled electron transfer in a phenol-amine complex in solution | Sharon Hammes-Schiffer | — |
| 2013 | Theoretical design of molecular electrocatalysts with flexible pendant amines for hydrogen production and oxidation | Sharon Hammes-Schiffer | — |
| 2023 | Nuclear-electronic orbital quantum mechanical/molecular mechanical real-time dynamics | Sharon Hammes-Schiffer | — |
| 2022 | Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling | Sharon Hammes-Schiffer | — |
| 2024 | Probing nonadiabaticity of proton-coupled electron transfer in ribonucleotide reductase | Sharon Hammes-Schiffer | — |
| 2021 | Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons | Sharon Hammes-Schiffer | — |
| 2019 | Kinetics of proton discharge on metal electrodes: Effects of vibrational nonadiabaticity and solvent dynamics | Sharon Hammes-Schiffer | — |
| 2024 | A many-body perspective of nuclear quantum effects in aqueous clusters | Sharon Hammes-Schiffer | — |
| 2025 | Computing hydrogen tunneling splittings with nuclear-electronic orbital multireference configuration interaction | Sharon Hammes-Schiffer | — |
| 2013 | Charge-transfer excited states and proton transfer in model guanine-cytosine DNA duplexes in water | Sharon Hammes-Schiffer | — |
| 2019 | Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | — |
| 2023 | Solvent induced proton polarization within the nuclear-electronic orbital framework | Sharon Hammes-Schiffer | — |
| 2020 | Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations | Sharon Hammes-Schiffer | — |
| 2024 | Nuclear-electronic orbital time-dependent configuration interaction method | Sharon Hammes-Schiffer | — |
| 2011 | Quantum mechanical/molecular mechanical study of the HDV Ribozyme: Impact of the catalytic metal ion on the mechanism | Sharon Hammes-Schiffer | — |
| 2022 | Correlation between electronic descriptor and proton-coupled electron transfer thermodynamics in doped graphite-conjugated catalysts | Sharon Hammes-Schiffer | — |
| 2021 | Proton-coupled defects impact O·H bond dissociation free energies on metal oxide surfaces | Sharon Hammes-Schiffer | — |
| 2021 | Artificial neural networks as propagators in quantum dynamics | Sharon Hammes-Schiffer | — |
| 2016 | Assessing the potential effects of active site Mg2+ ions in the glmS ribozyme-cofactor complex | Sharon Hammes-Schiffer | — |
| 2023 | Modeling the weak pH dependence of proton-coupled electron transfer for tryptophan derivatives | Sharon Hammes-Schiffer | — |
| 2018 | Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer | Sharon Hammes-Schiffer | — |
| 2015 | Calculation of electrochemical reorganization energies for redox molecules at self-assembled monolayer modified electrodes | Sharon Hammes-Schiffer | — |
Citations as counted, before any journal weight: 120 of these 172 works carry a count, and a work with no count is unknown, never a zero.