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Academic

Sharon Hammes-Schiffer

Academic

RankDistinguished

As ofCV answer

DepartmentPrinceton Chemistry

UniversityPrinceton

FieldChemistry

ORCID0000-0002-3782-6995

Scholarprofile

Totals

Publications422

Citations32,403

h-index92 · Scholar

Citations per year in post981.9

Years in post33 from the PhD year

Coverage

Works with a count222 of 422

Share53%

Top venues 49 venues

The 8 holding the most of these works; 41 more hold at least one.

The Journal of Chemical Physics86

Journal of the American Chemical Society76

The Journal of Physical Chemistry Letters45

The Journal of Physical Chemistry B28

Journal of Chemical Theory and Computation22

The Journal of Physical Chemistry A18

Biochemistry16

Proceedings of the National Academy of Scienc…16

Publications per year

Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.

Citations per year

Citations received in each year, from this academic’s verified Scholar profile, which counts every citation to everything they ever wrote: no publication filter reaches this line - not the kinds, not the works switch, not the year window on publication - and no journal weight either. It is a profile total, so it does not match the works listed below.

Publications 422 works

Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.

Year	Title	Venue	Kind	Citations
1994	Proton transfer in solution: Molecular dynamics with quantum transitions	The Journal of Chemical Physics	article	1,689
2003	A perspective on enzyme catalysis	Science	article	1,595
2021	Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	The Journal of Chemical Physics	article	1,577
2010	Theory of coupled electron and proton transfer reactions	Chemical Reviews	article	979
2006	Relating protein motion to catalysis	Annual Review of Biochemistry	article	783
2016	Hydrogenase enzymes and their synthetic models: The role of metal hydrides	Chemical Reviews	article	692
2002	Network of coupled promoting motions in enzyme catalysis	Proceedings of the National Academy of Sciences	article	595
2022	Electrocatalysis in alkaline media and alkaline membrane-based energy technologies	Chemical Reviews	article	554
2015	Proton-coupled electron transfer: Moving together and charging forward	Journal of the American Chemical Society	article	542
2008	Proton-coupled electron transfer in solution, proteins, and electrochemistry	The Journal of Physical Chemistry B	article	536
2001	Theoretical perspectives on proton-coupled electron transfer reactions	Accounts of Chemical Research	article	535
2009	Theory of proton-coupled electron transfer in energy conversion processes	Accounts of Chemical Research	article	463
2020	Unraveling two pathways for electrochemical alcohol and aldehyde oxidation on NiOOH	Journal of the American Chemical Society	article	414
2002	Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations	The Journal of Chemical Physics	article	414
2016	Quinone 1e- and 2 e-/2 H+ reduction potentials: Identification and analysis of deviations from systematic scaling relationships	Journal of the American Chemical Society	article	396
2009	Artificial photosynthesis and solar fuels: Guest editorial	Accounts of Chemical Research	article	380
2022	Theoretical modeling of electrochemical proton-coupled electron transfer	Chemical Reviews	article	357
2008	Free energy landscape of enzyme catalysis	Biochemistry	article	348
2011	Flexibility, diversity, and cooperativity: Pillars of enzyme catalysis	Biochemistry	article	329
2006	Hydrogen tunneling and protein motion in enzyme reactions	Accounts of Chemical Research	article	325
2020	Bioinspiration in light harvesting and catalysis	Nature Reviews Materials	article	301
2014	Hydrogen tunneling in enzymes and biomimetic models	Chemical Reviews	article	298
2000	Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution	The Journal of Chemical Physics	article	270
2017	Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry	Proceedings of the National Academy of Sciences	article	264
1999	Improvement of the internal consistency in trajectory surface hopping	The Journal of Physical Chemistry A	article	262
2004	Proton-coupled electron transfer in soybean lipoxygenase	Journal of the American Chemical Society	article	261
2011	Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes	Inorganic Chemistry	article	255
2001	Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kinetic isotope effects, and role of enzyme motion	Journal of the American Chemical Society	article	240
2014	Proton-coupled electron transfer in molecular electrocatalysis: Theoretical methods and design principles	Inorganic Chemistry	article	235
2014	Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins	Proceedings of the National Academy of Sciences	article	233
2010	Introduction: Proton-coupled electron transfer	Chemical Reviews	article	228
2002	Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis	The Journal of Physical Chemistry B	article	225
2012	Proton-coupled electron transfer: Classification scheme and guide to theoretical methods	Energy & Environmental Science	article	223
2019	Concerted proton-electron transfer reactions in the Marcus inverted region	Science	article	220
2010	Coupled motions in enzyme catalysis	Current Opinion in Chemical Biology	article	219
2020	Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method	Chemical Reviews	article	216
2000	Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase	Journal of the American Chemical Society	article	213
2011	Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states	The Journal of Physical Chemistry A	article	207
2016	Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism	Proceedings of the National Academy of Sciences	article	200
2007	Proton-coupled electron transfer in soybean lipoxygenase: Dynamical behavior and temperature dependence of kinetic isotope effects	Journal of the American Chemical Society	article	199
2015	Perspectives on electrostatics and conformational motions in enzyme catalysis	Accounts of Chemical Research	article	198
1999	Multistate continuum theory for multiple charge transfer reactions in solution	The Journal of Chemical Physics	article	194
2005	Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase	Proceedings of the National Academy of Sciences	article	191
2002	Impact of enzyme motion on activity	Biochemistry	article	188
2006	Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms	Journal of the American Chemical Society	article	187
2011	Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution	Journal of the American Chemical Society	article	172
2005	Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions	The Journal of Chemical Physics	article	170
2017	Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries	The Journal of Physical Chemistry Letters	article	167
2017	Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities	The Journal of Chemical Physics	article	164
1999	Comparison of surface hopping and mean field approaches for model proton transfer reactions	The Journal of Chemical Physics	article	162
1989	Dynamics of radiation damping in nuclear magnetic resonance	The Journal of Chemical Physics	article	161
2009	Analysis of kinetic isotope effects for proton-coupled electron transfer reactions	The Journal of Physical Chemistry A	article	159
2002	Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions	ChemPhysChem	article	159
2016	Co(salophen)-catalyzed aerobic oxidation of para-hydroquinone: Mechanism and implications for aerobic oxidation catalysis	Journal of the American Chemical Society	article	156
2008	Development of electron-proton density functionals for multicomponent density functional theory	Physical Review Letters	article	156
2001	Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes	The Journal of Chemical Physics	article	156
2017	A conundrum for density functional theory	Science	article	154
2003	Effect of mutation on enzyme motion in dihydrofolate reductase	Journal of the American Chemical Society	article	152
1995	Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events	The Journal of Chemical Physics	article	151
2012	Computational study of anomalous reduction potentials for hydrogen evolution catalyzed by cobalt dithiolene complexes	Journal of the American Chemical Society	article	149
2000	Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions	The Journal of Chemical Physics	article	147
2014	Theoretical analysis of cobalt hangman porphyrins: Ligand dearomatization and mechanistic implications for hydrogen evolution	ACS Catalysis	article	134
2003	Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II	Journal of the American Chemical Society	article	134
2007	Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach	The Journal of Physical Chemistry A	article	133
2000	Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects	The Journal of Physical Chemistry A	article	128
2006	Explicit electron-proton correlation in the nuclear-electronic orbital framework	The Journal of Physical Chemistry A	article	126
2013	Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans	Proceedings of the National Academy of Sciences	article	122
2013	Catalytic efficiency of enzymes: A theoretical analysis	Biochemistry	article	120
2014	Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase	Journal of the American Chemical Society	article	119
2023	Inverse kinetic isotope effects in the oxygen reduction reaction at platinum single crystals	Nature Chemistry	article	118
2020	Development of nuclear basis sets for multicomponent quantum chemistry methods	The Journal of Chemical Physics	article	118
2006	Enzyme motions inside and out	Science	article	118
2014	Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation	Journal of the American Chemical Society	article	112
2008	Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics	Coordination Chemistry Reviews	article	111
2021	Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation	ACS Catalysis	article	109
2017	Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?	The Journal of Physical Chemistry Letters	article	109
2019	Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework	Journal of Chemical Theory and Computation	article	108
2005	Alternative formulation of many-body perturbation theory for electron-proton correlation	Chemical Physics Letters	article	107
1995	Vibrationally enhanced proton transfer	The Journal of Physical Chemistry	article	105
2017	Concerted one-electron two-proton transfer processes in models inspired by the Tyr-His couple of photosystem II	ACS Central Science	article	104
2013	Effects of ligand modification and protonation on metal oxime hydrogen evolution electrocatalysts	Inorganic Chemistry	article	103
2012	Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production	Proceedings of the National Academy of Sciences	article	102
1998	Mixed quantum/classical dynamics of hydrogen transfer reactions	The Journal of Physical Chemistry A	article	102
1997	Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions	The Journal of Chemical Physics	article	102
1999	Solvation and hydrogen-bonding effects on proton wires	The Journal of Physical Chemistry A	article	100
1997	Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems	The Journal of Chemical Physics	article	99
2001	Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes	Journal of the American Chemical Society	article	96
2020	Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation	The Journal of Physical Chemistry Letters	article	94
2004	Electron-proton correlation for hydrogen tunneling systems	Physical Review Letters	article	94
2008	Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions	The Journal of Chemical Physics	article	93
2004	Theoretical studies of proton-coupled electron transfer reactions	Biochimica et Biophysica Acta (BBA) - Bioenergetics	article	93
2021	Nuclear-electronic orbital methods: Foundations and prospects	The Journal of Chemical Physics	article	92
2008	Theoretical formulation of nonadiabatic electrochemical proton-coupled electron transfer at metal-solution interfaces	The Journal of Physical Chemistry C	article	92
2022	Multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials	Journal of the American Chemical Society	article	91
2017	Catalysts by design: The power of theory	Accounts of Chemical Research	article	90
2004	Quantum-classical simulation methods for hydrogen transfer in enzymes: A case study of dihydrofolate reductase	Current Opinion in Structural Biology	article	89
2014	Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme	Journal of the American Chemical Society	article	88
2022	Cavity-modulated proton transfer reactions	Journal of the American Chemical Society	article	87
2014	Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100	Proceedings of the National Academy of Sciences	article	87
2019	Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst	ACS Central Science	article	86
2016	Experimental and computational mechanistic studies guiding the rational design of molecular electrocatalysts for production and oxidation of hydrogen	Inorganic Chemistry	article	86
2003	Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions	The Journal of Chemical Physics	article	86
2021	Integration of theory and experiment in the modelling of heterogeneous electrocatalysis	Nature Energy	article	84
2010	Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution	The Journal of Physical Chemistry B	article	84
2005	Investigation of isotope effects with the nuclear-electronic orbital approach	The Journal of Chemical Physics	article	84
2024	Proton-coupled electron transfer mechanisms for CO2 reduction to methanol catalyzed by surface-immobilized cobalt phthalocyanine	Journal of the American Chemical Society	article	83
2017	13C ENDOR spectroscopy of lipoxygenase-substrate complexes reveals the structural basis for C-H activation by tunneling	Journal of the American Chemical Society	article	83
1990	Stark spectroscopy of the Rhodobacter sphaeroides reaction center heterodimer mutant	Proceedings of the National Academy of Sciences	article	83
2002	Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes	Journal of the American Chemical Society	article	82
2016	Models of the Ni-L and Ni-SIa states of the [NiFe]-hydrogenase active site	Inorganic Chemistry	article	81
2018	Multicomponent time-dependent density functional theory: Proton and electron excitation energies	The Journal of Physical Chemistry Letters	article	80
2007	Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex	Journal of the American Chemical Society	article	80
1996	Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions	The Journal of Chemical Physics	article	80
2013	pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts	Inorganic Chemistry	article	79
2012	Theoretical analysis of the sequential proton-coupled electron transfer mechanisms for H2 oxidation and production pathways catalyzed by nickel molecular elect…	The Journal of Physical Chemistry C	article	79
2011	Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer	Journal of the American Chemical Society	article	79
2018	Controlling proton-coupled electron transfer in bioinspired artificial photosynthetic relays	Journal of the American Chemical Society	article	78
2005	Nuclear-electronic orbital nonorthogonal configuration interaction approach	The Journal of Chemical Physics	article	77
2018	Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes	Journal of the American Chemical Society	article	74
1993	The advantages of the general Hartree-Fock method for future computer simulation of materials	The Journal of Chemical Physics	article	74
2019	Constructing molecular ·-orbital active spaces for multireference calculations of conjugated systems	Journal of Chemical Theory and Computation	article	73
2020	Interfacial field-driven proton-coupled electron transfer at graphite-conjugated organic acids	Journal of the American Chemical Society	article	72
2018	Fundamental insights into proton-coupled electron transfer in soybean lipoxygenase from quantum mechanical/molecular mechanical free energy simulations	Journal of the American Chemical Society	article	72
2014	Probing nonadiabaticity in the proton-coupled electron transfer reaction catalyzed by soybean lipoxygenase	The Journal of Physical Chemistry Letters	article	72
2003	Vibrational analysis for the nuclear-electronic orbital method	The Journal of Chemical Physics	article	72
2019	Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium	The Journal of Chemical Physics	article	71
2009	Properties of the exact universal functional in multicomponent density functional theory	The Journal of Chemical Physics	article	71
2020	Nuclear-electronic orbital Ehrenfest dynamics	The Journal of Chemical Physics	article	70
2004	Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase	The Journal of Physical Chemistry B	article	70
2000	Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogena…	The Journal of Physical Chemistry B	article	70
2025	Explaining kinetic isotope effects in proton-coupled electron transfer reactions	Accounts of Chemical Research	article	69
2020	Advances and challenges for experiment and theory for multi-electron multi-proton at electrified solid-liquid interfaces	Physical Chemistry Chemical Physics	article	69
2020	Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces	ACS Central Science	article	68
2016	Mechanism of H2 production by models for the [NiFe]-hydrogenases: Role of reduced hydrides	Journal of the American Chemical Society	article	68
2011	Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics	The Journal of Physical Chemistry Letters	article	68
2022	Detecting the first hydration shell structure around biomolecules at interfaces	ACS Central Science	article	67
2015	Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: Quantum mechanical/molecular mechanical free energy simulations	Journal of the American Chemical Society	article	66
2013	Thio effects and an unconventional metal ion rescue in the genomic hepatitis delta virus ribozyme	Biochemistry	article	66
1997	Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions	Chemical Physics Letters	article	66
2017	Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron tran…	ACS Catalysis	article	65
2015	Inverse thio effects in the hepatitis delta virus ribozyme reveal that the reaction pathway is controlled by metal ion charge density	Biochemistry	article	65
2021	Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics	The Journal of Physical Chemistry Letters	article	64
2019	Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects	Journal of the American Chemical Society	article	64
2013	Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding	Journal of the American Chemical Society	article	63
2020	Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost	The Journal of Physical Chemistry Letters	article	62
2014	Electrochemical solvent reorganization energies in the framework of the polarizable continuum model	Journal of Chemical Theory and Computation	article	61
2005	Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer	The Journal of Physical Chemistry A	article	61
1997	An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to…	The Journal of Chemical Physics	article	61
2018	Exploring the role of the third active site metal ion in DNA polymerase · with QM/MM free energy simulations	Journal of the American Chemical Society	article	60
2018	Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory	The Journal of Chemical Physics	article	60
2017	Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor	Proceedings of the National Academy of Sciences	article	60
1999	Theoretical study of photoinduced proton-coupled electron transfer through asymmetric salt bridges	Journal of the American Chemical Society	article	60
1997	Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions	The Journal of Chemical Physics	article	59
2019	Proton-coupled electron transfer drives long-range proton translocation in bioinspired systems	Journal of the American Chemical Society	article	58
2011	Metal binding motif in the active site of the HDV ribozyme binds divalent and monovalent ions	Biochemistry	article	58
1998	Proton transport along water chains in an electric field	The Journal of Chemical Physics	article	57
2015	Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex	The Journal of Physical Chemistry B	article	56
2012	Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation	The Journal of Chemical Physics	article	56
2009	Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation	Journal of the American Chemical Society	article	56
2015	Dependence of vibronic coupling on molecular geometry and environment: Bridging hydrogen atom transfer and electron-proton transfer	Journal of the American Chemical Society	article	55
2008	Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces	The Journal of Chemical Physics	article	55
2006	Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes	The Journal of Chemical Physics	article	55
2006	Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath	The Journal of Chemical Physics	article	55
2001	Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins	—	article	55
2022	Proton-coupled energy transfer in molecular triads	Science	article	54
2017	GlcN6P cofactor serves multiple catalytic roles in the glmS ribozyme	Nature Chemical Biology	article	54
2011	Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems	Journal of Chemical Theory and Computation	article	54
2008	Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method	The Journal of Physical Chemistry A	article	54
2020	Proton-coupled electron transfer from tyrosine in the interior of a de novo protein: Mechanisms and primary proton acceptor	Journal of the American Chemical Society	article	53
2014	Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase	Angewandte Chemie International Edition	article	53
2000	Reaction path Hamiltonian analysis of dynamical solvent effects for a Claisen rearrangement and a Diels Alder reaction	The Journal of Physical Chemistry A	article	53
2019	Early photocycle of Slr1694 blue-light using flavin photoreceptor unraveled through adiabatic excited state quantum mechanical/molecular mechanical dynamics	Journal of the American Chemical Society	article	52
2017	Tuning the ultrafast dynamics of photoinduced proton-coupled electron transfer in energy conversion processes	ACS Energy Letters	article	52
2004	Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions	The Journal of Chemical Physics	article	52
2013	Identification of the catalytic Mg2+ ion in the hepatitis delta virus ribozyme	Biochemistry	article	51
2011	Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution	The Journal of Physical Chemistry Letters	article	51
2020	Formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state	Proceedings of the National Academy of Sciences	article	50
2019	Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride	The Journal of Chemical Physics	article	50
2016	Proton-coupled electron transfer reactions: Analytical rate constants and case study of kinetic isotope effects in lipoxygenase	Faraday Discussions	article	50
2014	Computational investigation of [FeFe]-hydrogenase models: Characterization of singly and doubly protonated intermediates and mechanistic insights	Inorganic Chemistry	article	50
2005	Nonadiabatic proton-coupled electron transfer reactions: Impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates	The Journal of Physical Chemistry B	article	50
2016	Electrochemical electron transfer and proton-coupled electron transfer: Effects of double layer and ionic environment on solvent reorganization energies	Journal of Chemical Theory and Computation	article	49
2011	Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach	Journal of Chemical Theory and Computation	article	49
2010	Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase	The Journal of Physical Chemistry B	article	49
2007	Analysis of nuclear quantum effects on hydrogen bonding	The Journal of Physical Chemistry A	article	49
2006	Hydride transfer catalyzed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: Coupled motions and distal mutations	Philosophical Transactions of the Royal Society B Biologica…	article	49
1988	Selective excitation without phase distortion using self-refocused amplitude- and amplitude/phase-modulated pulses	—	article	49
2021	Theoretical description of the primary proton-coupled electron transfer reaction in the cytochrome bc1 complex	Journal of the American Chemical Society	article	48
2020	Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline…	The Journal of Physical Chemistry C	article	48
2019	Theory of proton discharge on metal electrodes: Electronically adiabatic model	The Journal of Physical Chemistry C	article	48
2015	Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach	The Journal of Chemical Physics	article	48
2010	Hydrogen bonding in the active site of ketosteroid isomerase: Electronic inductive effects and hydrogen bond coupling	Biochemistry	article	48
2017	Density functional theory embedding with the orthogonality constrained basis set expansion procedure	The Journal of Chemical Physics	article	47
2009	Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conf…	Biochemistry	article	47
1993	Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory	The Journal of Chemical Physics	article	47
2023	QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics	Journal of the American Chemical Society	article	46
2020	Proton coupled electron transfer across benzimidazole bridges in bioinspired proton wires	Chemical Science	article	46
2020	Role of intact hydrogen-bond networks in multiproton-coupled electron transfer	Journal of the American Chemical Society	article	46
2016	Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex	The Journal of Physical Chemistry B	article	46
2012	Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: Comparison of explicit and implicit solvent simulations	The Journal of Physical Chemistry B	article	46
2020	Mirror-image antiparallel ·-sheets organize water molecules into superstructures with opposite chirality	Proceedings of the National Academy of Sciences	article	43
2022	Quantum Simulations of Vibrational Strong Coupling via Path Integrals	The Journal of Physical Chemistry Letters	article	32
2023	Electro-inductive effect dominates vibrational frequency shifts of conjugated probes on gold electrodes	Journal of the American Chemical Society	article	27
2023	Detecting interplay of chirality, water, and interfaces for elucidating biological functions	Accounts of Chemical Research	article	23
2021	Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings	The Journal of Physical Chemistry B	article	20
2023	Synthesis and surface attachment of molecular Re(I) hydride species with silatrane functionalized bipyridyl ligands	Organometallics	article	19
2025	Iridium polypyridyl carboxylates as excited-state PCET catalysts for the functionalization of unactivated C-H bonds	Journal of the American Chemical Society	article	18
2023	Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy	The Journal of Physical Chemistry B	article	17
2025	Protein and solvent reorganization drives radical pair stability in avian cryptochrome 4a	Journal of the American Chemical Society	article	15
2024	Beyond the ‘Spine of Hydration’: Chiral SFG Spectroscopy Detects DNA First Hydration Shell and Base Pair Structures	The Journal of Chemical Physics	article	15
2023	Characterizing interfaces by Voronai tessellation	The Journal of Physical Chemistry Letters	article	15
2024	Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt-porphyrin complexes	Chemical Science	article	14
2024	Measuring the electric fields of ions captured in crown ethers	The Journal of Physical Chemistry Letters	article	12
2020	Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects	The Journal of Chemical Physics	article	10
2024	Electro-inductive Effects and Molecular Polarizability for Vibrational Probes on Electrode Surfaces	The Journal of Physical Chemistry Letters	article	8
2024	Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water	The Journal of Chemical Physics	article	8
2025	Drug binding disrupts chiral water structures in the DNA first hydration shell	Chemical Science	article	7
2025	Isotope Effects for Water at Pt(111) Computed with Nuclear-Electronic Orbital Theory	The Journal of Physical Chemistry Letters	article	6
2019	Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems	The Journal of Physical Chemistry C	article	6
2023	Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate a…	The Journal of Physical Chemistry A	article	3
2026	First hydration shell integrity: Key to protein stability	Journal of the American Chemical Society	article	0
2025	Consequences of Kramers-Kronig relations on Kleinman antisymmetric spectral observables: Chiral-specific sum-frequency generation spectroscopy	The Journal of Chemical Physics	article	0
2026	Protein·solvent interface controls proton-coupled reactivity in cryptochrome 4a	Journal of the American Chemical Society	article	—
2026	Conformationally gated multisite proton-coupled electron transfer in the ribonucleotide reductase · subunit	Proceedings of the National Academy of Sciences	article	—
2026	Nuclear-electronic quantum dynamics in a plasmonic nanocavity	ACS Photonics	article	—
2026	Nuclear·electronic orbital general rate theory: Predicting hydrogen kinetic isotope effects in the deep tunneling regime	Journal of Chemical Theory and Computation	article	—
2026	Concerted proton-electron transfer minimizes substituent effects on adsorbed phthalocyanine electrocatalysis	Journal of the American Chemical Society	article	—
2026	Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory	Proceedings of the National Academy of Sciences	article	—
2026	Error-mitigation enabled multicomponent quantum simulations beyond the Born-Oppenheimer approximation	Journal of Chemical Theory and Computation	article	—
2026	Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation	The Journal of Chemical Physics	article	—
2026	Proton-coupled electron and energy transfer in molecular triads	Accounts of Chemical Research	article	—
2026	Nuclear-electronic orbital quasiclassical trajectory method for vibrational spectroscopy	The Journal of Chemical Physics	article	—
2026	Real-time nuclear·electronic orbital time-dependent density functional theory with a constrained traveling proton basis	The Journal of Chemical Physics	article	—
2026	Facet modulation of interfacial water structure tunes electrocatalytic hydrogen reaction kinetics	Journal of the American Chemical Society	article	—
2026	Initialization with a Fock state cavity mode in real-time nuclear-electronic orbital polariton dynamics	The Journal of Chemical Physics	article	—
2026	Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework	The Journal of Chemical Physics	article	—
2026	Comparative simulations of conformational flexibility during radical transport in ribonucleotide reductase	Biochemistry	article	—
2026	Nuclear-electronic orbital second-order coupled cluster for excited states	The Journal of Chemical Physics	article	—
2026	General expression for vibronic coupling in proton-coupled energy transfer	Journal of Chemical Theory and Computation	article	—
2026	Electrochemical proton-coupled electron transfer at a metal-semiconductor-solution interface	ACS Catalysis	article	—
2026	Nuclear-electronic orbital method at scale: A two-stage hybrid-layout distributed Cholesky decomposition approach	—	article	—
2025	Simulation of vibronic strong coupling and cavity-modified hydrogen tunneling dynamics	The Journal of Chemical Physics	article	—
2025	Reliable pKa prediction through efficient incorporation of anharmonicity within the nuclear-electronic orbital framework	Journal of the American Chemical Society	article	—
2025	Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants	The Journal of Chemical Physics	article	—
2025	Triple excitations in nuclear-electronic orbital coupled cluster theory for multiple quantum protons	The Journal of Chemical Physics	article	—
2025	Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction	The Journal of Chemical Physics	article	—
2025	Energy conservation in real-time nuclear-electronic orbital Ehrenfest dynamics	The Journal of Chemical Physics	article	—
2025	Computing hydrogen tunneling splittings with nuclear-electronic orbital multireference configuration interaction	The Journal of Physical Chemistry Letters	article	—
2025	Hydrogen tunneling and conformational motions in nonadiabatic proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase	Journal of the American Chemical Society	article	—
2025	Light-matter entanglement in real-time nuclear-electronic orbital polariton dynamics	Journal of Chemical Theory and Computation	article	—
2025	Simulating magnetic field-driven real-time quantum dynamics using London nuclear-electronic orbital approach	Journal of Chemical Theory and Computation	article	—
2025	Theoretical insight into proton-coupled energy transfer in an anthracene-phenol-pyridine triad	Journal of the American Chemical Society	article	—
2025	Nuclear-electronic orbital multireference configuration interaction for ground and excited vibronic states and fundamental insights into multicomponent basis s…	Journal of Chemical Theory and Computation	article	—
2024	When a twist makes a difference: Exploring PCET and ESIPT on non-planar hydrogen-bonded donor-acceptor system	The Journal of Physical Chemistry Letters	article	—
2024	Theory for proton-coupled energy transfer	The Journal of Chemical Physics	article	—
2024	Roadmap on methods and software for electronic structure based simulations in chemistry and materials	—	article	—
2024	Nonadiabatic proton-coupled electron transfer at a graphitic surface immobilized cobalt porphyrin	ACS Catalysis	article	—
2024	Squeezed protons and infrared plasmonic resonance energy transfer	The Journal of Physical Chemistry Letters	article	—
2024	Hydrogen on colloidal gold nanoparticles	Journal of the American Chemical Society	article	—
2024	Probing nonadiabaticity of proton-coupled electron transfer in ribonucleotide reductase	The Journal of Physical Chemistry Letters	article	—
2024	Theoretical analysis of hydrogen underpotential deposition on Pt(111) under alkaline conditions	The Journal of Physical Chemistry C	article	—
2024	A many-body perspective of nuclear quantum effects in aqueous clusters	The Journal of Physical Chemistry Letters	article	—
2024	The role of an intramolecular hydrogen bond in the redox properties of carboxylic acid naphthoquinones	Chemical Science	article	—
2024	Proton-coupled electron transfer upon oxidation of tyrosine in a de novo protein: Analysis of proton acceptor candidates	Biochemistry	article	—
2024	Direct evidence for a sequential electron transfer·proton transfer mechanism in the PCET reduction of a metal hydroxide catalyst	Journal of the American Chemical Society	article	—
2024	Nuclear-electronic orbital time-dependent configuration interaction method	The Journal of Physical Chemistry Letters	article	—
2024	Interfacial proton-coupled electron transfer via localized trap states on metal oxide surfaces	The Journal of Physical Chemistry C	article	—
2024	Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in a de novo protein	Chemical Science	article	—
2024	Nuclear quantum effects in quantum mechanical/molecular mechanical free energy simulations of ribonucleotide reductase	Journal of the American Chemical Society	article	—
2024	Lagrangian formulation of nuclear-electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems	The Journal of Chemical Physics	article	—
2024	Nonadiabatic hydrogen tunneling dynamics for multiple proton transfer processes with generalized nuclear-electronic orbital multistate density functional theory	Journal of Chemical Theory and Computation	article	—
2023	Nuclear-electronic orbital quantum dynamics of plasmon-driven H2 photodissociation	Journal of the American Chemical Society	article	—
2023	Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes	The Journal of Physical Chemistry Letters	article	—
2023	Density matrix-based features as descriptors for oxygen reduction and evolution catalysts	The Journal of Physical Chemistry C	article	—
2023	Nuclear-electronic orbital quantum mechanical/molecular mechanical real-time dynamics	The Journal of Physical Chemistry Letters	article	—
2023	Computational insights into the mechanism of nitric oxide generation from S-nitrosoglutathione catalyzed by a copper metal-organic framework	Journal of the American Chemical Society	article	—
2023	Solvent induced proton polarization within the nuclear-electronic orbital framework	The Journal of Physical Chemistry Letters	article	—
2023	Assessing implicit and explicit polarizable solvation models for nuclear-electronic orbital systems: Quantum proton polarization and solvation energetics	The Journal of Physical Chemistry A	article	—
2023	Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics	The Journal of Chemical Physics	article	—
2023	Proton-regulated alcohol oxidation for high-capacity ketone-based flow battery anolyte	Joule	article	—
2023	Inductive effect alone cannot explain Lewis adduct formation and dissociation at electrode interfaces	Journal of the American Chemical Society	article	—
2023	Direct proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase	Journal of the American Chemical Society	article	—
2023	Exploring proton-coupled electron transfer at multiple scales	Nature Computational Science	article	—
2023	General kinetic model for pH dependence of proton-coupled electron transfer: Application to an electrochemical water oxidation system	Journal of the American Chemical Society	article	—
2023	First-principles approach for coupled quantum dynamics of electrons and protons in heterogeneous systems	Physical Review Letters	article	—
2023	Modeling the weak pH dependence of proton-coupled electron transfer for tryptophan derivatives	The Journal of Physical Chemistry Letters	article	—
2023	Nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics	Journal of Chemical Theory and Computation	article	—
2023	Multicomponent Cholesky decomposition: Application to nuclear-electronic orbital theory	Journal of Chemical Theory and Computation	article	—
2023	Concerted proton-coupled electron transfer to a graphite adsorbed metalloporphyrin occurs by band to bond electron redistribution	ACS Central Science	article	—
2022	Multicomponent orbital optimized perturbation theory with density fitting: Anharmonic zero-point energies in protonated water clusters	The Journal of Physical Chemistry Letters	article	—
2022	Simultaneous optimization of nuclear-electronic orbitals	The Journal of Physical Chemistry A	article	—
2022	Managing the redox potential of PCET in Grotthuss-type proton wires	Journal of the American Chemical Society	article	—
2022	Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase	Journal of the American Chemical Society	article	—
2022	Reorganization energies for interfacial proton-coupled electron transfer to a water oxidation catalyst	Journal of the American Chemical Society	article	—
2022	Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings	Journal of Chemical Theory and Computation	article	—
2022	Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling	The Journal of Physical Chemistry Letters	article	—
2022	Nonadiabatic dynamics of hydrogen tunneling with nuclear-electronic orbital multistate density functional theory	Journal of Chemical Theory and Computation	article	—
2022	Kinetic model for reversible radical transfer in ribonucleotide reductase	Proceedings of the National Academy of Sciences	article	—
2022	Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths	The Journal of Chemical Physics	article	—
2022	Solvated nuclear-electronic orbital structure and dynamics	Journal of Chemical Theory and Computation	article	—

The 300 most cited are listed; 122 more are not.