Sharon Hammes-Schiffer
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American chemist
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Sharon Hammes-Schifferchemistry Degrees
Chemistry
#910
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#1485
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#382
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Physical Chemistry
#169
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#202
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#59
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Chemistry
Sharon Hammes-Schiffer's Degrees
- PhD Chemistry Stanford University
Why Is Sharon Hammes-Schiffer Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sharon Hammes-Schiffer is a physical chemist who has contributed to theoretical and computational chemistry. She is currently a Sterling Professor of Chemistry at Yale University. She has served as senior editor and deputy editor of the Journal of Physical Chemistry and advisory editor for Theoretical Chemistry Accounts. she is editor-in-chief of Chemical Reviews.
Sharon Hammes-Schiffer's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- A Perspective on Enzyme Catalysis (2003) (976)
- Proton transfer in solution: Molecular dynamics with quantum transitions (1994) (960)
- Relating protein motion to catalysis. (2006) (538)
- Theory of coupled electron and proton transfer reactions. (2010) (531)
- Network of coupled promoting motions in enzyme catalysis (2002) (391)
- Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides. (2016) (382)
- Proton-coupled electron transfer in solution, proteins, and electrochemistry. (2008) (299)
- Theoretical perspectives on proton-coupled electron transfer reactions. (2001) (286)
- Proton-Coupled Electron Transfer: Moving Together and Charging Forward (2015) (267)
- Theory of proton-coupled electron transfer in energy conversion processes. (2009) (261)
- Artificial photosynthesis and solar fuels. (2009) (244)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Free-energy landscape of enzyme catalysis. (2008) (233)
- Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations (2002) (219)
- Flexibility, diversity, and cooperativity: pillars of enzyme catalysis. (2011) (215)
- Hydrogen tunneling and protein motion in enzyme reactions (2006) (192)
- Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes. (2011) (187)
- Proton-coupled electron transfer in soybean lipoxygenase. (2004) (167)
- Hydrogen tunneling in enzymes and biomimetic models. (2014) (166)
- Coupled motions in enzyme catalysis. (2010) (162)
- Improvement of the Internal Consistency in Trajectory Surface Hopping (1999) (156)
- Quinone 1 e- and 2 e-/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships. (2016) (151)
- Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution (2000) (144)
- Introduction: Proton-coupled electron transfer. (2010) (140)
- Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase (2000) (138)
- Proton-coupled electron transfer in molecular electrocatalysis: theoretical methods and design principles. (2014) (138)
- Nuclear Quantum Effects and Enzyme Dynamics in Dihydrofolate Reductase Catalysis (2002) (133)
- Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase. (2005) (131)
- Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry (2017) (130)
- Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins (2014) (130)
- Proton-coupled electron transfer in soybean lipoxygenase: dynamical behavior and temperature dependence of kinetic isotope effects. (2007) (127)
- Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. (2001) (127)
- Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states. (2011) (124)
- Impact of enzyme motion on activity. (2002) (118)
- Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution. (2011) (116)
- Perspectives on Electrostatics and Conformational Motions in Enzyme Catalysis (2015) (115)
- Proton-coupled electron transfer: classification scheme and guide to theoretical methods (2012) (115)
- Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism (2015) (111)
- Comparison of surface hopping and mean field approaches for model proton transfer reactions (1999) (110)
- Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms. (2006) (103)
- Multistate continuum theory for multiple charge transfer reactions in solution (1999) (100)
- Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes (2001) (96)
- Computational study of anomalous reduction potentials for hydrogen evolution catalyzed by cobalt dithiolene complexes. (2012) (96)
- Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions. (2005) (95)
- Effect of mutation on enzyme motion in dihydrofolate reductase. (2003) (92)
- Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events (1995) (89)
- Analysis of kinetic isotope effects for proton-coupled electron transfer reactions. (2009) (87)
- Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions (2000) (84)
- Co(salophen)-Catalyzed Aerobic Oxidation of p-Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis. (2016) (84)
- Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions. (2002) (84)
- Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework. (2006) (83)
- Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans (2013) (83)
- Theoretical Analysis of Cobalt Hangman Porphyrins: Ligand Dearomatization and Mechanistic Implications for Hydrogen Evolution (2014) (79)
- Model Proton-Coupled Electron Transfer Reactions in Solution: Predictions of Rates, Mechanisms, and Kinetic Isotope Effects (2000) (76)
- Effects of ligand modification and protonation on metal oxime hydrogen evolution electrocatalysts. (2013) (76)
- Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase (2014) (75)
- Development of electron-proton density functionals for multicomponent density functional theory. (2008) (75)
- Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics. (2008) (74)
- Catalytic efficiency of enzymes: a theoretical analysis. (2013) (74)
- Enzyme Motions Inside and Out (2006) (73)
- Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II. (2003) (72)
- Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production (2012) (71)
- A conundrum for density functional theory (2017) (71)
- Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation (2014) (70)
- Bioinspiration in light harvesting and catalysis (2020) (69)
- Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies. (2022) (68)
- Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II (2017) (68)
- Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions. (2008) (68)
- Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries. (2017) (68)
- Concerted proton-electron transfer reactions in the Marcus inverted region (2019) (67)
- Solvation and Hydrogen-Bonding Effects on Proton Wires (1999) (65)
- Experimental and Computational Mechanistic Studies Guiding the Rational Design of Molecular Electrocatalysts for Production and Oxidation of Hydrogen. (2016) (64)
- Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems (1997) (63)
- Theory of Coupled Electron and Proton Transfer Reactions (2011) (63)
- Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions (1998) (62)
- Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities. (2017) (62)
- Unraveling Two Pathways for Electrochemical Alcohol and Aldehyde Oxidation on NiOOH. (2020) (62)
- Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme (2014) (62)
- Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated? (2017) (60)
- Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions (1997) (60)
- Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method. (2020) (59)
- Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer. (2011) (59)
- Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution. (2010) (57)
- Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions (2003) (57)
- Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics (2011) (57)
- Vibrationally Enhanced Proton Transfer (1995) (56)
- Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach. (2007) (56)
- Theoretical Analysis of the Sequential Proton-Coupled Electron Transfer Mechanisms for H2 Oxidation and Production Pathways Catalyzed by Nickel Molecular Electrocatalysts (2012) (55)
- Alternative formulation of many-body perturbation theory for electron-proton correlation (2005) (55)
- Electron-proton correlation for hydrogen tunneling systems. (2004) (55)
- Investigation of isotope effects with the nuclear-electronic orbital approach. (2005) (55)
- Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces (2008) (55)
- Metal binding motif in the active site of the HDV ribozyme binds divalent and monovalent ions. (2011) (52)
- Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations (2014) (52)
- Thio effects and an unconventional metal ion rescue in the genomic hepatitis delta virus ribozyme. (2013) (50)
- Theoretical studies of proton-coupled electron transfer reactions. (2004) (50)
- Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100 (2014) (50)
- Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site. (2016) (49)
- Catalysts by Design: The Power of Theory. (2017) (49)
- Mechanism of H2 Production by Models for the [NiFe]-Hydrogenases: Role of Reduced Hydrides. (2016) (47)
- Theoretical study of electron, proton, and proton-coupled electron transfer in iron bi-imidazoline complexes. (2001) (47)
- Vibrational analysis for the nuclear–electronic orbital method (2003) (47)
- Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework. (2018) (47)
- pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts. (2013) (46)
- The advantages of the general Hartree-Fock method for future computer simulation of materials (1993) (44)
- Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions (1997) (44)
- Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase (2004) (44)
- Inverse Thio Effects in the Hepatitis Delta Virus Ribozyme Reveal that the Reaction Pathway Is Controlled by Metal Ion Charge Density (2015) (44)
- Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase. (2004) (44)
- 13C ENDOR Spectroscopy of Lipoxygenase–Substrate Complexes Reveals the Structural Basis for C–H Activation by Tunneling (2017) (43)
- Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding. (2013) (43)
- Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex. (2007) (42)
- Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations. (2018) (42)
- Mechanistic strategies in the HDV ribozyme: chelated and diffuse metal ion interactions and active site protonation. (2011) (41)
- MULTICONFIGURATIONAL MOLECULAR DYNAMICS WITH QUANTUM TRANSITIONS : MULTIPLE PROTON TRANSFER REACTIONS (1996) (41)
- Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase. (2010) (41)
- Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays. (2018) (40)
- Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex. (2015) (40)
- Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O2 Reduction with a Mononuclear Cobalt Porphyrin Catalyst (2019) (40)
- Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes. (2002) (39)
- Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models (2017) (39)
- Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer. (2005) (39)
- Nuclear-electronic orbital nonorthogonal configuration interaction approach. (2005) (38)
- Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies. (2018) (38)
- Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions: Application to Hydride Transfer in Liver Alcohol Dehydrogenase (2000) (38)
- The GlcN6P cofactor plays multiple catalytic roles in the glmS ribozyme. (2017) (38)
- Properties of the exact universal functional in multicomponent density functional theory. (2009) (37)
- Diabatization Schemes for Generating Charge-Localized Electron-Proton Vibronic States in Proton-Coupled Electron Transfer Systems. (2011) (36)
- PROTON TRANSPORT ALONG WATER CHAINS IN AN ELECTRIC FIELD (1998) (36)
- Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model. (2014) (36)
- Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase. (2014) (35)
- Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase η with QM/MM Free Energy Simulations. (2018) (35)
- Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond coupling. (2010) (35)
- Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution. (2011) (35)
- Identification of the catalytic Mg²⁺ ion in the hepatitis delta virus ribozyme. (2013) (35)
- Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation. (2012) (35)
- Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces. (2008) (35)
- Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase (2014) (35)
- Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation. (2009) (34)
- Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach. (2015) (34)
- Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method. (2008) (34)
- Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes (2017) (34)
- Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects. (2019) (34)
- Derivation of an Electron-Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear-Electronic Orbital Approach. (2011) (33)
- Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure. (2017) (33)
- An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains (1997) (33)
- Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions (2004) (33)
- Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes. (2018) (33)
- Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions (1997) (33)
- Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: comparison of explicit and implicit solvent simulations. (2012) (32)
- Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics. (2009) (32)
- Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex. (2016) (32)
- Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation. (2020) (32)
- Theoretical Study of Photoinduced Proton-Coupled Electron Transfer through Asymmetric Salt Bridges (1999) (31)
- Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales. (2014) (31)
- Long-distance communication in the HDV ribozyme: insights from molecular dynamics and experiments. (2010) (31)
- Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels−Alder Reaction (2000) (31)
- Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes. (2006) (31)
- Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath. (2006) (31)
- Development of nuclear basis sets for multicomponent quantum chemistry methods. (2020) (30)
- Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor (2017) (30)
- Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation. (2008) (29)
- Analysis of nuclear quantum effects on hydrogen bonding. (2007) (29)
- Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase. (2016) (29)
- Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles. (2018) (29)
- Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation. (2013) (29)
- Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies. (2016) (29)
- Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model (2019) (29)
- Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: theoretical formulation. (2013) (28)
- Computational Investigation of [FeFe]-Hydrogenase Models: Characterization of Singly and Doubly Protonated Intermediates and Mechanistic Insights (2014) (28)
- Integration of theory and experiment in the modelling of heterogeneous electrocatalysis (2021) (28)
- Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: sequential, concerted, and complex branching mechanisms. (2011) (28)
- Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins (2001) (28)
- Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron–Proton Transfer (2015) (28)
- Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde. (2009) (27)
- Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems. (2019) (27)
- Protonation of Nickel–Iron Hydrogenase Models Proceeds after Isomerization at Nickel (2014) (26)
- Hydride transfer catalysed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: coupled motions and distal mutations (2006) (26)
- Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes (2010) (26)
- Molecular Dynamics Study of Twister Ribozyme: Role of Mg2+ Ions and the Hydrogen-Bonding Network in the Active Site (2016) (25)
- Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory. (2018) (25)
- Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations. (2010) (25)
- Charge-Transfer Excited States and Proton Transfer in Model Guanine-Cytosine DNA Duplexes in Water (2013) (25)
- Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions (2005) (25)
- Electrochemical proton-coupled electron transfer of an osmium aquo complex: theoretical analysis of asymmetric tafel plots and transfer coefficients. (2010) (25)
- Inhomogeneity of Interfacial Electric Fields at Vibrational Probes on Electrode Surfaces (2020) (25)
- Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory (1993) (24)
- Enhancing the applicability of multicomponent time-dependent density functional theory. (2019) (24)
- Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme (2006) (24)
- Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: conditions for inverted region behavior. (2009) (24)
- When electrons and protons get excited (2011) (23)
- Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical. (2017) (23)
- Nonadiabatic proton-coupled electron transfer reactions: impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates. (2005) (23)
- Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach. (2011) (23)
- Proton-coupled electron transfer drives long-range proton translocation in bioinspired systems. (2019) (23)
- Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods (2014) (23)
- Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride. (2019) (23)
- Interfacial Field-Driven Proton-Coupled Electron Transfer at Graphite-Conjugated Organic Acids. (2020) (22)
- Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems. (2015) (22)
- Multicomponent density functional theory embedding formulation. (2016) (22)
- Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution. (2015) (22)
- Experimental and Computational Mutagenesis To Investigate the Positioning of a General Base within an Enzyme Active Site (2014) (21)
- Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]. (2016) (21)
- Interplay between Terminal and Bridging Diiron Hydrides in Neutral and Oxidized States. (2017) (21)
- Molecular dynamics of excited state intramolecular proton transfer: 2-(2'-Hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments (2004) (21)
- Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer. (2022) (21)
- Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost. (2020) (21)
- Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: applications to positronic molecular systems. (2013) (21)
- Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium. (2019) (21)
- Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework. (2010) (21)
- Theoretical Study of C-H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates. (2018) (20)
- Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies. (2019) (20)
- Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework. (2012) (20)
- Quantum Mechanical/Molecular Mechanical Study of the HDV Ribozyme: Impact of the Catalytic Metal Ion on the Mechanism. (2011) (20)
- Proton-Coupled Electron Transfer in DNA−Acrylamide Complexes† (2002) (20)
- Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion. (2015) (19)
- Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework. (2019) (19)
- Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems. (2005) (19)
- Formation of an unusual glutamine tautomer in a blue light using flavin photocycle characterizes the light-adapted state (2020) (18)
- Dynamics of Photoinduced Proton-Coupled Electron Transfer at Molecule−Semiconductor Interfaces: A Reduced Density Matrix Approach (2010) (18)
- Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenylphenol-methylamine complex in solution. (2013) (18)
- Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method. (2009) (18)
- Conformational Motions and Water Networks at the α/β Interface in E. coli Ribonucleotide Reductase. (2020) (18)
- Nuclear-Electronic Orbital Method within the Fragment Molecular Orbital Approach† (2010) (18)
- Nuclear-electronic orbital Ehrenfest dynamics. (2020) (18)
- Dynamics in Enzyme Catalysis (2013) (18)
- Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study. (2019) (18)
- Electrochemical proton-coupled electron transfer: beyond the golden rule. (2009) (18)
- Molecular dynamics simulation of proton-coupled electron transfer in solution (2001) (17)
- Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. (2021) (17)
- Biochemistry. Enzyme motions inside and out. (2006) (16)
- Computational Study of Fluorinated Diglyoxime-Iron Complexes: Tuning the Electrocatalytic Pathways for Hydrogen Evolution. (2016) (16)
- Kinetics of Proton Discharge on Metal Electrodes: Effects of Vibrational Nonadiabaticity and Solvent Dynamics. (2019) (16)
- Theory of Electrochemical Proton-Coupled Electron Transfer in Diabatic Vibronic Representation: Application to Proton Discharge on Metal Electrodes in Alkaline Solution (2020) (16)
- Introduction: Computational Design of Catalysts from Molecules to Materials. (2019) (15)
- Freezing a single distal motion in dihydrofolate reductase. (2006) (15)
- Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes. (2015) (15)
- Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor. (2018) (15)
- Photoinduced homogeneous proton-coupled electron transfer: model study of isotope effects on reaction dynamics. (2009) (15)
- Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme–Cofactor Complex (2016) (15)
- Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase. (2006) (15)
- Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. (2020) (14)
- Environmental Effects on Guanine-Thymine Mispair Tautomerization Explored with Quantum Mechanical/Molecular Mechanical Free Energy Simulations. (2020) (14)
- Relative Binding Free Energies of Adenine and Guanine to Damaged and Undamaged DNA in Human DNA Polymerase η: Clues for Fidelity and Overall Efficiency (2015) (14)
- Cavity-Modulated Proton Transfer Reactions. (2021) (14)
- Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation. (2021) (14)
- Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials. (2022) (14)
- Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces. (2020) (14)
- Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron Transfer. (2019) (14)
- How large are nonadiabatic effects in atomic and diatomic systems? (2015) (14)
- Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters. (2007) (14)
- Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics (2019) (14)
- Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. I. Theory (1998) (13)
- Proton‐Coupled Electron Transfer: Classification Scheme and Guide to Theoretical Methods (2012) (13)
- Effects of model protein environments on the dynamics of proton wires (1999) (13)
- Implementation of umbrella integration within the framework of the empirical valence bond approach. (2008) (13)
- Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer. (2020) (13)
- Development of a Potential Surface for Simulation of Proton and Hydride Transfer Reactions in Solution: Application to NADH Hydride Transfer (1997) (13)
- Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces (2001) (13)
- REMOVAL OF THE DOUBLE ADIABATIC APPROXIMATION FOR PROTON-COUPLED ELECTRON TRANSFER REACTIONS IN SOLUTION (1999) (12)
- Non-adiabatic reactions: general discussion. (2016) (12)
- Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires† (2020) (12)
- Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase. (2006) (11)
- Artificial Neural Networks as Propagators in Quantum Dynamics. (2021) (11)
- A new formulation of the Hartree-Fock-Roothaan method for electronic structure calculations on crystals (1994) (11)
- Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer. (2018) (11)
- Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer. (2019) (11)
- Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. (2021) (11)
- Water in the active site of ketosteroid isomerase. (2011) (10)
- Proton-Coupled Electron Transfer (2008) (10)
- Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons. (2021) (10)
- Mirror-image antiparallel β-sheets organize water molecules into superstructures of opposite chirality (2020) (10)
- Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. (2021) (10)
- An Integrated Picture of HDV Ribozyme Catalysis (2013) (10)
- Design of Energetic Ionic Liquids (2007) (10)
- Emerging concepts about the role of protein motion in enzyme catalysis. (2015) (10)
- Early Photocycle of Slr1694 BLUF Photoreceptor Unraveled through Adiabatic Excited State QM/MM Dynamics. (2019) (10)
- Understanding Hydrogen Atom and Hydride Transfer Processes during Electrochemical Alcohol and Aldehyde Oxidation (2021) (10)
- Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework. (2017) (9)
- Comparative Molecular Dynamics Studies of Human DNA Polymerase η (2015) (9)
- Nonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms (2020) (9)
- Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian. (2021) (9)
- Multicapacitor Approach to Interfacial Proton-Coupled Electron Transfer Thermodynamics at Constant Potential (2021) (9)
- Nuclear-Electronic Orbital Multistate Density Functional Theory. (2020) (9)
- Detecting the First Hydration Shell Structure around Biomolecules at Interfaces (2022) (8)
- Glutamate Mediates Proton-Coupled Electron Transfer Between Tyrosines 730 and 731 in Escherichia coli Ribonucleotide Reductase. (2021) (8)
- Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction. (2008) (8)
- Mechanistic Insights about Electrochemical Proton-Coupled Electron Transfer Derived from a Vibrational Probe. (2021) (8)
- Proton-Coupled Electron Transfer from Tyrosine in the Interior of a de novo Protein: Mechanisms and Primary Proton Acceptor (2020) (8)
- Hydrogen bonding pathways in human dihydroorotate dehydrogenase. (2006) (8)
- Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex. (2021) (8)
- Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework. (2019) (7)
- Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations. (2019) (7)
- Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory. (2018) (7)
- Fundamentals of Statistical Mechanics. (2015) (6)
- Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings. (2021) (6)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (6)
- Quantum dynamics of multiple modes for reactions in complex systems (1998) (6)
- Confronting Racism in Chemistry Journals. (2020) (6)
- Quantum Simulations of Vibrational Strong Coupling via Path Integrals. (2022) (6)
- Computational approach for ranking mutant enzymes according to catalytic reaction rates. (2009) (6)
- Kinetic Isotope Effects for Proton-Coupled Electron Transfer Reactions (2006) (6)
- Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. (2021) (6)
- The Journal of Physical Chemistry. Editorial for January 2012 for JPC A/B/C. (2012) (6)
- Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework. (2019) (6)
- Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. II. Numerical tests (1998) (6)
- Role of Water in Proton-Coupled Electron Transfer between Tyrosine and Cysteine in Ribonucleotide Reductase. (2022) (5)
- Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects. (2020) (5)
- Computing Proton-Coupled Redox Potentials of Fluorotyrosines in a Protein Environment. (2020) (5)
- Proton‐Coupled Electron Transfer: Theoretical Formulation and Applications (2007) (5)
- Effects of Active Site Mutations on Specificity of Nucleobase Binding in Human DNA Polymerase η (2016) (5)
- A New High-Profile Journal for Cutting-Edge Research across Physical Chemistry (2010) (5)
- Theoretical perspectives on non-Born–Oppenheimer effects in chemistry (2022) (5)
- Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings. (2022) (5)
- Quantum effects in complex systems: summarizing remarks. (2019) (5)
- Substrate-to-Product Conversion Facilitates Active Site Loop Opening in Yeast Enolase: A Molecular Dynamics Study. (2019) (5)
- Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions (2001) (5)
- Role of Proton Diffusion in the Nonexponential Kinetics of Proton-Coupled Electron Transfer from Photoreduced ZnO Nanocrystals. (2017) (5)
- Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems (2019) (4)
- Virtual Issue on Proton Transfer. (2021) (4)
- Nuclear-electronic orbital methods: Foundations and prospects. (2021) (4)
- Excited State Molecular Dynamics of Photoinduced Proton-Coupled Electron Transfer in Anthracene-Phenol-Pyridine Triads. (2020) (4)
- Emerging opportunities and future directions: general discussion. (2019) (4)
- Automatic differentiation for coupled cluster methods (2020) (4)
- Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies. (2021) (4)
- Electrocatalytic Oxidation of Alcohol with Cobalt Triphosphine Complexes (2021) (4)
- Inverse kinetic isotope effects in the oxygen reduction reaction at platinum single crystals (2022) (4)
- Physical Chemistry for the Biological Sciences: Hammes/Physical Chemistry for the Biological Sciences (2015) (4)
- Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods. (2022) (3)
- Computational Insights into Five- versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase (2016) (3)
- Photo-protection/photo-damage in natural systems: general discussion. (2019) (3)
- Examining the Mechanism of Phosphite Dehydrogenase with Quantum Mechanical/Molecular Mechanical Free Energy Simulations. (2020) (3)
- Proton-coupled energy transfer in molecular triads (2022) (3)
- Managing the Redox Potential of PCET in Grotthuss-Type Proton Wires. (2022) (3)
- Proton transport along water chains and NADH hydride transfer in solution (1998) (3)
- Confronting Racism in Chemistry Journals. (2020) (3)
- Proton-Coupled Electron Transfer Reactions in Solution (2000) (3)
- Confronting Racism in Chemistry Journals. (2020) (3)
- Erratum: Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory [Phys. Rev. Lett. 101 , 153001 (2008)] (2011) (3)
- Erratum: “Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions” [J. Chem. Phys. 129, 014101 (2008)] (2011) (3)
- Confronting Racism in Chemistry Journals. (2020) (3)
- Multidimensional Quantum Dynamical Simulation of Infrared Spectra under Polaritonic Vibrational Strong Coupling. (2022) (2)
- Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine. (2017) (2)
- Dihydrofolate Reductase: Hydrogen Tunneling and Protein Motion (2007) (2)
- Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory. (2022) (2)
- Application to large systems: general discussion. (2016) (2)
- Solvated Nuclear-Electronic Orbital Structure and Dynamics. (2022) (2)
- Simultaneous Optimization of Nuclear-Electronic Orbitals. (2022) (2)
- Editorial for Chemical Reviews. (2016) (2)
- Theoretical Study of Shallow Distance Dependence of Proton-Coupled Electron Transfer in Oligoproline Peptides. (2020) (2)
- Confronting Racism in Chemistry Journals. (2020) (2)
- New methods: general discussion. (2016) (2)
- Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst. (2022) (2)
- Kinetic model for reversible radical transfer in ribonucleotide reductase (2022) (2)
- Spectroscopic signatures of quantum effects: general discussion. (2019) (2)
- Update to Our Reader, Reviewer, and Author Communities—April 2020 (2020) (2)
- Confronting Racism in Chemistry Journals. (2020) (2)
- Design of Energetic Ionic Liquids (2010) (1)
- Appendix 2 Structures of the Common Amino Acids at Neutral pH (2005) (1)
- Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II (Journal of the American Chemical Society (2003) 125, (10429-10436)) (2008) (1)
- Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine. (2017) (1)
- Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine. (2017) (1)
- Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method (2016) (1)
- Investigation of the pKa of the Nucleophilic O2' of the Hairpin Ribozyme. (2021) (1)
- The Pennsylvania State University (2000) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- Appendix 5 Standard Gibbs Energy and Enthalpy Changes for Biochemical Reactions at 298 K, 1 atm, pH 7.0, pMg 3.0, and 0.25 M Ionic Strength (2015) (1)
- Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters. (2022) (1)
- New Subsections for JPC A/B/C and JPC Letters. (2012) (1)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (1)
- Identification of the Catalytic Mg 2+ Ion in the HDV Ribozyme (2013) (1)
- Vibrations in Macromolecules. (2005) (1)
- Confronting Racism in Chemistry Journals. (2020) (1)
- Confronting Racism in Chemistry Journals. (2020) (1)
- Zero-point energy and tunnelling: general discussion. (2019) (1)
- A Remarkable Return On Investment In Fundamental Research: 40 Years of Basic Energy Sciences at the Department of Energy (2018) (1)
- Confronting Racism in Chemistry Journals. (2020) (1)
- Chapter 4:Selected Theoretical Models and Computational Methods for Enzymatic Tunnelling (2009) (1)
- Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths. (2022) (1)
- Hydrogen Evolution Mediated by Cobalt Diimine‐Dioxime Complexes: Insights into the Role of the Ligand Acid/Base Functionalities. (2021) (1)
- Energy and charge-transfer in natural photosynthesis: general discussion. (2019) (1)
- Structural and Thermodynamic Effects on the Kinetics of C-H Oxidation by Multisite Proton-Coupled Electron Transfer in Fluorenyl Benzoates. (2022) (1)
- Correction to “Isotope Effects on the Nonequilibrium Dyanamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution” (2011) (1)
- QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. (2022) (1)
- Applications of Thermodynamics to Biological Systems. (2015) (0)
- CHIRAL SUM FREQUENCY GENERATION SPECTROSCOPY REVEALS HOW MIRROR-IMAGE β-SHEETS ORGANIZE WATER SUPERSTRUCTURES WITH OPPOSITE CHIRALITY (2021) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Correction to "Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics". (2021) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase. (2023) (0)
- Multi PCET in symmetrically substituted benzimidazoles (2021) (0)
- Thio Effects and an Unconventional Metal Ion Rescue in the Genomic HDV Ribozyme § (2013) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Proton-coupled electron transfer in solar energy conversion (2010) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Simulation of Reaction Dynamics for Synthesis of Energetic Materials and Resistant Coatings (2004) (0)
- New Materials Design (2001) (0)
- Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics. (2023) (0)
- Applications of Kinetics to Biological Systems. (2015) (0)
- Chemical Reviews provides comprehensive, authoritative, and accessible reviews of important research topics in all areas of chemistry. Introduction. (2015) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Correlation between Electronic Descriptor and Proton-Coupled Electron Transfer Thermodynamics in Doped Graphite-Conjugated Catalysts. (2022) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Erratum: “Nuclear-electronic orbital nonorthogonal configuration interaction approach” [J. Chem. Phys. 123, 134108 (2005)] (2008) (0)
- Update to Our Reader, Reviewer, and Author Communities—April 2020 (2020) (0)
- Spectroscopic Characterization of the Divalent Metal Docking Motif to Isolated Cyanobenzoate: Direct Observation of Tridentate Binding to ortho-Cyanobenzoate and Implications for the CN Response. (2023) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Development of the Nuclear-Electronic Orbital Approach and Applications to Ionic Liquids and Tunneling Processes (2010) (0)
- Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions (2001) (0)
- Crystal structure of a 'humanized' E. coli dihydrofolate reductase (2013) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Appendix 3 Common Nucleic Acid Components (2005) (0)
- Theoretical Perspectives of DNA (2010) (0)
- A joint theoretical and experimental study of the (Ni,Fe)-oxyhydroxide oxygen evolution catalyst for water splitting (2017) (0)
- Ligand Binding to Macromolecules. (2015) (0)
- Publisher's Note: "Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods" [J. Chem. Phys. 157, 074104 (2022)]. (2022) (0)
- Looking Beyond the First Anniversary. (2011) (0)
- Simulation of Reaction Dynamics: Nonadiabatic and Solvation Effects (2001) (0)
- Computational Insights into the Mechanism of Nitric Oxide Generation from S-Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. (2023) (0)
- Photo-induced electron transfer: general discussion. (2019) (0)
- Confronting Racism in Chemistry Journals (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. (2023) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Annual Editorial for Chemical Reviews. (2018) (0)
- New subsections for JPC A/B/C and JPC letters. (2012) (0)
- Design of Energetic Ionic Liquids (2008) (0)
- Annual Editorial for Chemical Reviews. (2020) (0)
- Applications of Magnetic Resonance to Biology. (2005) (0)
- Update to Our Reader, Reviewer, and Author Communities—April 2020 (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Heterogeneous proton-coupled electron transfer at nanoparticle and electrode interfaces (2020) (0)
- Proton‐Coupled Electron Transfer in Soybean Lipoxygenase: Hydrogen Tunneling, Electrostatics, and Conformational Motions (2018) (0)
- Electrostatics of Active Site Microenvironments for E. coli DHFR (2014) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Hydrodynamics of Macromolecules. (2015) (0)
- Defense Technical Information Center Compilation Part Notice ADP 023774 TITLE : Design of Energetic Ionic Liquids (0)
- Inductive Effect Alone Cannot Explain Lewis Adduct Formation and Dissociation at Electrode Interfaces. (2023) (0)
- Simulating Nuclear Dynamics with Quantum Effects (2023) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Appendix 1: Useful Constants and Conversion Factors (2005) (0)
- Concerted Proton-Coupled Electron Transfer to a Graphite Adsorbed Metalloporphyrin Occurs by Band to Bond Electron Redistribution (2023) (0)
- X‐Ray Crystallography (2005) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Hydrogen Tunneling, Electrostatics, and Conformational Motions in Enzyme Catalysis (2014) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Electronic Structure of Atoms and Molecules (2015) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Appendix 4 Standard Gibbs Energies and Enthalpies of Formation at 298 K, 1 atm, pH 7, and 0.25 M Ionic Strength (2015) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine (2017) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Principles of Nuclear Magnetic Resonance and Electron Spin Resonance. (2005) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Correction to "Solvated Nuclear-Electronic Orbital Structure and Dynamics". (2022) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Update to Our Reader, Reviewer, and Author Communities - April 2020 (2020) (0)
- Fundamentals of Quantum Mechanics (2015) (0)
- Exploring proton-coupled electron transfer at multiple scales (2023) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy. (2023) (0)
- Simulation of Reaction for the Design of Energetic Materials, Resistant Coatings, and Laser Protection Devices (2006) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Annual Editorial for Chemical Reviews. (2017) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Reviews to Build a Career On: Selections from the Chemical Reviews Early Career Advisory Board. (2023) (0)
- Annual Editorial for Chemical Reviews. (2019) (0)
- Theoretical Studies of Proton-Coupled Electron Transfer Reactions (2004) (0)
- Editorial Confronting Racism in Chemistry Journals (2020) (0)
- Mirror-image antiparallel beta-sheets organize water superstructures with opposite chirality (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Erratum: Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method (Journal of Physical Chemistry A (2009) 113:16 (4004-4008) DOI: 10.1021/jp810410y) (2012) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Heat, Work, and Energy. (2015) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Entropy and Gibbs Energy. (2015) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Confronting Racism in Chemistry Journals (2020) (0)
- Unveiling the Rate-Limiting Step of the Bc1 Complex Reaction Mechanism (2019) (0)
- Theoretical Studies of Interfacial Proton-Coupled Electron Transfer Reactions at Metal Electrodes (2010) (0)
- Current Topics Impact of Enzyme Motion on Activity (2002) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Appendix 6 Introduction to Electrochemistry (2015) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Correction to "Co(salophen)-Catalyzed Aerobic Oxidation of p-Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis". (2020) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- Circular Dichroism, Optical Rotary Dispersion, and Fluorescence Polarization. (2015) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Methods of Biochemical Analysis (2015) (0)
- Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. (2022) (0)
- Editorial: New deputy editors for the journal of physical chemistry A, B, and C (2011) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- Allosteric activation transitions in enzymes and biomolecular motors : insights from atomistic and coarse-grained simulations (2016) (0)
- Confronting Racism in Chemistry Journals. (2020) (0)
- New materials design [high energy density materials] (2003) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- COMPUTATIONAL INSIGHTS INTO THE CHIRAL SUM FREQUENCY GENERATION RESPONSE OF WATER SUPERSTRUCTURES SURROUNDING AN ANTIPARALLEL β-SHEET (2021) (0)
- Update to Our Reader, Reviewer, and Author Communities-April 2020. (2020) (0)
- EFRC feature articles (2014) (0)
- Confronting Racism in Chemistry Journals (2020) (0)
- Support for the American Conference on Theoretical Chemistry (2017) (0)
- Design of Energetic Ionic Liquids (Challenge Project C2H) (Preprint) (2007) (0)
- Photovoltaics and bio-inspired light harvesting: general discussion. (2019) (0)
- Ju l 2 01 4 Beyond the Born-Oppenheimer approximation with quantum Monte Carlo (2014) (0)
- Design of Energetic Ionic Liquids (Preprint) (2008) (0)
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