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Sharon Hammes-Schiffer - Publications

Affiliations: 
2000-2012 Pennsylvania State University, State College, PA, United States 
 2012- Chemistry University of Illinois, Urbana-Champaign, Urbana-Champaign, IL 
Area:
theoretical and computational methods for describing chemical reactions in condensed phases and at interfaces
Website:
http://www.chemistry.illinois.edu/faculty/Sharon_Hammes_Schiffer.html
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343 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Li TE, Paenurk E, Hammes-Schiffer S. Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer. The Journal of Physical Chemistry Letters. 751-757. PMID 38226772 DOI: 10.1021/acs.jpclett.3c03112  0.361
2024 Kessinger MC, Xu J, Cui K, Loague Q, Soudackov AV, Hammes-Schiffer S, Meyer GJ. 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. PMID 38193695 DOI: 10.1021/jacs.3c10742  0.692
2023 Xu J, Zhou R, Blum V, Li TE, Hammes-Schiffer S, Kanai Y. First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems. Physical Review Letters. 131: 238002. PMID 38134781 DOI: 10.1103/PhysRevLett.131.238002  0.418
2023 Cui K, Soudackov AV, Hammes-Schiffer S. Modeling the Weak pH Dependence of Proton-Coupled Electron Transfer for Tryptophan Derivatives. The Journal of Physical Chemistry Letters. 10980-10987. PMID 38039095 DOI: 10.1021/acs.jpclett.3c02282  0.625
2023 Lambros E, Link B, Chow M, Lipparini F, Hammes-Schiffer S, Li X. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. The Journal of Physical Chemistry. A. 127: 9322-9333. PMID 37889479 DOI: 10.1021/acs.jpca.3c03153  0.53
2023 Chow M, Li TE, Hammes-Schiffer S. Nuclear-Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics. The Journal of Physical Chemistry Letters. 9556-9562. PMID 37857272 DOI: 10.1021/acs.jpclett.3c02275  0.421
2023 Liu A, Zhang T, Hammes-Schiffer S, Li X. Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory. Journal of Chemical Theory and Computation. 19: 6255-6262. PMID 37699735 DOI: 10.1021/acs.jctc.3c00686  0.507
2023 Cui K, Soudackov AV, Kessinger MC, Xu J, Meyer GJ, Hammes-Schiffer S. General Kinetic Model for pH Dependence of Proton-Coupled Electron Transfer: Application to an Electrochemical Water Oxidation System. Journal of the American Chemical Society. PMID 37611195 DOI: 10.1021/jacs.3c05535  0.638
2023 Hammes-Schiffer S. Exploring Proton-Coupled Electron Transfer at Multiple Scales. Nature Computational Science. 3: 291-300. PMID 37577057 DOI: 10.1038/s43588-023-00422-5  0.425
2023 Li TE, Hammes-Schiffer S. Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H Photodissociation. Journal of the American Chemical Society. 145: 18210-18214. PMID 37555733 DOI: 10.1021/jacs.3c04927  0.372
2023 Dickinson JA, Yu Q, Hammes-Schiffer S. Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory for Multiple Proton Transfer Processes. The Journal of Physical Chemistry Letters. 14: 6170-6178. PMID 37379485 DOI: 10.1021/acs.jpclett.3c01422  0.447
2023 Chow M, Lambros E, Li X, Hammes-Schiffer S. Nuclear-Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 37329317 DOI: 10.1021/acs.jctc.3c00361  0.555
2023 Konstantinovsky D, Perets EA, Santiago T, Olesen K, Wang Z, Soudackov AV, Yan ECY, Hammes-Schiffer S. Correction to "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. PMID 37311104 DOI: 10.1021/acs.jpcb.3c03494  0.549
2023 Hutchison P, Kaminsky CJ, Surendranath Y, Hammes-Schiffer S. Concerted Proton-Coupled Electron Transfer to a Graphite Adsorbed Metalloporphyrin Occurs by Band to Bond Electron Redistribution. Acs Central Science. 9: 927-936. PMID 37252356 DOI: 10.1021/acscentsci.3c00186  0.365
2023 Rousseau BJG, Soudackov AV, Tuttle RR, Reynolds MM, Finke RG, Hammes-Schiffer S. Computational Insights into the Mechanism of Nitric Oxide Generation from -Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. Journal of the American Chemical Society. 145: 10285-10294. PMID 37126424 DOI: 10.1021/jacs.3c01569  0.593
2023 Li TE, Hammes-Schiffer S. Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics. The Journal of Chemical Physics. 158: 114118. PMID 36948810 DOI: 10.1063/5.0142007  0.348
2023 Lambros E, Link B, Chow M, Hammes-Schiffer S, Li X. Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. 14: 2990-2995. PMID 36942912 DOI: 10.1021/acs.jpclett.3c00471  0.505
2023 Konstantinovsky D, Perets EA, Santiago T, Olesen K, Wang Z, Soudackov AV, Yan ECY, Hammes-Schiffer S. 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. PMID 36916645 DOI: 10.1021/acs.jpcb.3c00217  0.582
2023 Zhong J, Reinhardt CR, Hammes-Schiffer S. Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase. Journal of the American Chemical Society. 145: 4784-4790. PMID 36802630 DOI: 10.1021/jacs.2c13615  0.377
2022 Li TE, Hammes-Schiffer S. QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. Journal of the American Chemical Society. 145: 377-384. PMID 36574620 DOI: 10.1021/jacs.2c10170  0.307
2022 Wildman A, Tao Z, Zhao L, Hammes-Schiffer S, Li X. Correction to "Solvated Nuclear-Electronic Orbital Structure and Dynamics". Journal of Chemical Theory and Computation. PMID 36475657 DOI: 10.1021/acs.jctc.2c01120  0.641
2022 Hutchison P, Warburton RE, Surendranath Y, Hammes-Schiffer S. Correlation between Electronic Descriptor and Proton-Coupled Electron Transfer Thermodynamics in Doped Graphite-Conjugated Catalysts. The Journal of Physical Chemistry Letters. 11216-11222. PMID 36445816 DOI: 10.1021/acs.jpclett.2c03278  0.408
2022 Yu Q, Roy S, Hammes-Schiffer S. Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory. Journal of Chemical Theory and Computation. PMID 36378867 DOI: 10.1021/acs.jctc.2c00938  0.43
2022 Yang Y, Agarwal RG, Hutchison P, Rizo R, Soudackov AV, Lu X, Herrero E, Feliu JM, Hammes-Schiffer S, Mayer JM, Abruña HD. Inverse kinetic isotope effects in the oxygen reduction reaction at platinum single crystals. Nature Chemistry. PMID 36357789 DOI: 10.1038/s41557-022-01084-y  0.65
2022 Kessinger M, Soudackov AV, Schneider J, Bangle RE, Hammes-Schiffer S, Meyer GJ. Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst. Journal of the American Chemical Society. PMID 36314899 DOI: 10.1021/jacs.2c09672  0.673
2022 Pavošević F, Hammes-Schiffer S. 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)]. The Journal of Chemical Physics. 157: 139901. PMID 36208993 DOI: 10.1063/5.0124697  0.315
2022 Liu A, Chow M, Wildman A, Frisch MJ, Hammes-Schiffer S, Li X. Simultaneous Optimization of Nuclear-Electronic Orbitals. The Journal of Physical Chemistry. A. PMID 36154137 DOI: 10.1021/acs.jpca.2c05172  0.53
2022 Odella E, Secor M, Reyes Cruz EA, Guerra WD, Urrutia MN, Liddell PA, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Managing the Redox Potential of PCET in Grotthuss-Type Proton Wires. Journal of the American Chemical Society. PMID 35993888 DOI: 10.1021/jacs.2c05820  0.366
2022 Pavošević F, Hammes-Schiffer S. Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods. The Journal of Chemical Physics. 157: 074104. PMID 35987569 DOI: 10.1063/5.0106173  0.39
2022 Pettersson Rimgard B, Tao Z, Parada GA, Cotter LF, Hammes-Schiffer S, Mayer JM, Hammarström L. Proton-coupled energy transfer in molecular triads. Science (New York, N.Y.). abq5173. PMID 35862490 DOI: 10.1126/science.abq5173  0.577
2022 Reinhardt CR, Konstantinovsky D, Soudackov AV, Hammes-Schiffer S. Kinetic model for reversible radical transfer in ribonucleotide reductase. Proceedings of the National Academy of Sciences of the United States of America. 119: e2202022119. PMID 35714287 DOI: 10.1073/pnas.2202022119  0.647
2022 Xu J, Zhou R, Tao Z, Malbon C, Blum V, Hammes-Schiffer S, Kanai Y. Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. The Journal of Chemical Physics. 156: 224111. PMID 35705422 DOI: 10.1063/5.0088427  0.62
2022 Fetherolf JH, Pavošević F, Tao Z, Hammes-Schiffer S. Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters. The Journal of Physical Chemistry Letters. 13: 5563-5570. PMID 35696537 DOI: 10.1021/acs.jpclett.2c01357  0.611
2022 Zhong J, Reinhardt CR, Hammes-Schiffer S. Role of Water in Proton-Coupled Electron Transfer between Tyrosine and Cysteine in Ribonucleotide Reductase. Journal of the American Chemical Society. 144: 7208-7214. PMID 35426309 DOI: 10.1021/jacs.1c13455  0.381
2022 Li TE, Tao Z, Hammes-Schiffer S. Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings. Journal of Chemical Theory and Computation. PMID 35420037 DOI: 10.1021/acs.jctc.2c00096  0.617
2022 Yu Q, Schneider PE, Hammes-Schiffer S. Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths. The Journal of Chemical Physics. 156: 114115. PMID 35317589 DOI: 10.1063/5.0085344  0.776
2022 Pavošević F, Hammes-Schiffer S, Rubio A, Flick J. Cavity-Modulated Proton Transfer Reactions. Journal of the American Chemical Society. 144: 4995-5002. PMID 35271261 DOI: 10.1021/jacs.1c13201  0.352
2022 Warburton RE, Soudackov AV, Hammes-Schiffer S. Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer. Chemical Reviews. PMID 35230812 DOI: 10.1021/acs.chemrev.1c00929  0.724
2022 Wildman A, Tao Z, Zhao L, Hammes-Schiffer S, Li X. Solvated Nuclear-Electronic Orbital Structure and Dynamics. Journal of Chemical Theory and Computation. PMID 35179376 DOI: 10.1021/acs.jctc.1c01285  0.714
2022 Yang Y, Peltier CR, Zeng R, Schimmenti R, Li Q, Huang X, Yan Z, Potsi G, Selhorst R, Lu X, Xu W, Tader M, Soudackov AV, Zhang H, Krumov M, ... ... Hammes-Schiffer S, et al. Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies. Chemical Reviews. PMID 35133808 DOI: 10.1021/acs.chemrev.1c00331  0.637
2021 Tao Z, Yu Q, Roy S, Hammes-Schiffer S. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Accounts of Chemical Research. PMID 34726895 DOI: 10.1021/acs.accounts.1c00516  0.644
2021 Secor M, Soudackov AV, Hammes-Schiffer S. Artificial Neural Networks as Propagators in Quantum Dynamics. The Journal of Physical Chemistry Letters. 12: 10654-10662. PMID 34704767 DOI: 10.1021/acs.jpclett.1c03117  0.595
2021 Odella E, Secor M, Elliott M, Groy TL, Moore TA, Hammes-Schiffer S, Moore AL. Multi PCET in symmetrically substituted benzimidazoles. Chemical Science. 12: 12667-12675. PMID 34703552 DOI: 10.1039/d1sc03782j  0.366
2021 Veenis AJ, Li P, Soudackov AV, Hammes-Schiffer S, Bevilacqua PC. Investigation of the p of the Nucleophilic O2' of the Hairpin Ribozyme. The Journal of Physical Chemistry. B. 125: 11869-11883. PMID 34695361 DOI: 10.1021/acs.jpcb.1c06546  0.651
2021 Warburton RE, Mayer JM, Hammes-Schiffer S. Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. The Journal of Physical Chemistry Letters. 12: 9761-9767. PMID 34595925 DOI: 10.1021/acs.jpclett.1c02837  0.332
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Hammes-Schiffer S, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.747
2021 Hammes-Schiffer S. Nuclear-electronic orbital methods: Foundations and prospects. The Journal of Chemical Physics. 155: 030901. PMID 34293877 DOI: 10.1063/5.0053576  0.395
2021 Tao Z, Roy S, Schneider PE, Pavošević F, Hammes-Schiffer S. Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies. Journal of Chemical Theory and Computation. PMID 34260237 DOI: 10.1021/acs.jctc.1c00454  0.806
2021 Sarkar S, Maitra A, Lake WR, Warburton RE, Hammes-Schiffer S, Dawlaty JM. Mechanistic Insights about Electrochemical Proton-Coupled Electron Transfer Derived from a Vibrational Probe. Journal of the American Chemical Society. PMID 34042429 DOI: 10.1021/jacs.1c01977  0.356
2021 Zhao L, Wildman A, Pavošević F, Tully JC, Hammes-Schiffer S, Li X. Correction to "Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics". The Journal of Physical Chemistry Letters. 4483. PMID 33956456 DOI: 10.1021/acs.jpclett.1c01444  0.689
2021 Pavošević F, Hammes-Schiffer S. Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation. Journal of Chemical Theory and Computation. 17: 3252-3258. PMID 33945684 DOI: 10.1021/acs.jctc.1c00220  0.328
2021 Reinhardt CR, Sayfutyarova ER, Zhong J, Hammes-Schiffer S. Glutamate Mediates Proton-Coupled Electron Transfer Between Tyrosines 730 and 731 in Ribonucleotide Reductase. Journal of the American Chemical Society. PMID 33856807 DOI: 10.1021/jacs.1c02152  0.343
2021 Zhao L, Wildman A, Pavošević F, Tully JC, Hammes-Schiffer S, Li X. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 3497-3502. PMID 33792317 DOI: 10.1021/acs.jpclett.1c00564  0.711
2021 Secor M, Soudackov AV, Hammes-Schiffer S. Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. The Journal of Physical Chemistry Letters. 12: 2206-2212. PMID 33630595 DOI: 10.1021/acs.jpclett.1c00229  0.654
2021 Schneider PE, Tao Z, Pavošević F, Epifanovsky E, Feng X, Hammes-Schiffer S. Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian. The Journal of Chemical Physics. 154: 054108. PMID 33557565 DOI: 10.1063/5.0033540  0.792
2021 Pavošević F, Tao Z, Hammes-Schiffer S. Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons. The Journal of Physical Chemistry Letters. 1631-1637. PMID 33555187 DOI: 10.1021/acs.jpclett.0c03771  0.599
2021 Barragan AM, Soudackov AV, Luthey-Schulten Z, Hammes-Schiffer S, Schulten K, Solov'yov IA. Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome Complex. Journal of the American Chemical Society. PMID 33397104 DOI: 10.1021/jacs.0c07799  0.709
2020 Odella E, Mora SJ, Wadsworth BL, Goings JJ, Gervaldo MA, Sereno LE, Groy TL, Gust D, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires. Chemical Science. 11: 3820-3828. PMID 34122850 DOI: 10.1039/c9sc06010c  0.785
2020 Reinhardt CR, Sequeira R, Tommos C, Hammes-Schiffer S. Computing Proton-Coupled Redox Potentials of Fluorotyrosines in a Protein Environment. The Journal of Physical Chemistry. B. PMID 33378205 DOI: 10.1021/acs.jpcb.0c09974  0.325
2020 Guerra WD, Odella E, Secor M, Goings JJ, Urrutia MN, Wadsworth BL, Gervaldo M, Sereno LE, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer. Journal of the American Chemical Society. PMID 33337139 DOI: 10.1021/jacs.0c10474  0.78
2020 Anson CW, Ghosh S, Hammes-Schiffer S, Stahl SS. Correction to "Co(salophen)-Catalyzed Aerobic Oxidation of -Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis". Journal of the American Chemical Society. PMID 33319551 DOI: 10.1021/jacs.0c11959  0.404
2020 Zhao L, Wildman A, Tao Z, Schneider P, Hammes-Schiffer S, Li X. Nuclear-electronic orbital Ehrenfest dynamics. The Journal of Chemical Physics. 153: 224111. PMID 33317298 DOI: 10.1063/5.0031019  0.813
2020 Yu Q, Hammes-Schiffer S. Nuclear-Electronic Orbital Multistate Density Functional Theory. The Journal of Physical Chemistry Letters. 10106-10113. PMID 33191754 DOI: 10.1021/acs.jpclett.0c02923  0.402
2020 Goings JJ, Li P, Zhu Q, Hammes-Schiffer S. 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 of the United States of America. PMID 33037153 DOI: 10.1073/pnas.2016719117  0.755
2020 Goings JJ, Hammes-Schiffer S. Nonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms. Acs Central Science. 6: 1594-1601. PMID 32999935 DOI: 10.1021/Acscentsci.0C00756  0.794
2020 Sakaushi K, Kumeda T, Hammes-Schiffer S, Melander MM, Sugino O. Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces. Physical Chemistry Chemical Physics : Pccp. PMID 32869776 DOI: 10.1039/D0Cp02741C  0.444
2020 Sayfutyarova ER, Hammes-Schiffer S. Excited State Molecular Dynamics of Photoinduced Proton-Coupled Electron Transfer in Anthracene-Phenol-Pyridine Triads. The Journal of Physical Chemistry Letters. 11: 7109-7115. PMID 32787327 DOI: 10.1021/Acs.Jpclett.0C02012  0.467
2020 Li P, Soudackov AV, Koronkiewicz B, Mayer JM, Hammes-Schiffer S. Theoretical Study of Shallow Distance Dependence of Proton-Coupled Electron Transfer in Oligoproline Peptides. Journal of the American Chemical Society. PMID 32664731 DOI: 10.1021/Jacs.0C04716  0.779
2020 Pavosevic F, Tao Z, Culpitt T, Zhao L, Li X, Hammes-Schiffer S. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. The Journal of Physical Chemistry Letters. PMID 32658486 DOI: 10.1021/Acs.Jpclett.0C01891  0.826
2020 Reinhardt CR, Li P, Kang G, Stubbe J, Drennan CL, Hammes-Schiffer S. Conformational Motions and Water Networks at the α/β Interface in E. coli Ribonucleotide Reductase. Journal of the American Chemical Society. PMID 32631052 DOI: 10.1021/Jacs.0C04325  0.58
2020 Yu Q, Pavošević F, Hammes-Schiffer S. Development of nuclear basis sets for multicomponent quantum chemistry methods. The Journal of Chemical Physics. 152: 244123. PMID 32610964 DOI: 10.1063/5.0009233  0.46
2020 Coffman AJ, Dou W, Hammes-Schiffer S, Subotnik JE. Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects. The Journal of Chemical Physics. 152: 234108. PMID 32571072 DOI: 10.1063/5.0010412  0.501
2020 Nilsen-Moe A, Reinhardt CR, Glover SD, Liang L, Hammes-Schiffer S, Hammarström L, Tommos C. 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. PMID 32479070 DOI: 10.1021/Jacs.0C04655  0.432
2020 Li P, Rangadurai A, Al-Hashimi HM, Hammes-Schiffer S. Environmental Effects on Guanine-Thymine Mispair Tautomerization Explored with Quantum Mechanical/Molecular Mechanical Free Energy Simulations. Journal of the American Chemical Society. PMID 32459476 DOI: 10.1021/Jacs.0C03774  0.507
2020 Pavošević F, Culpitt T, Hammes-Schiffer S. Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method. Chemical Reviews. PMID 32283015 DOI: 10.1021/Acs.Chemrev.9B00798  0.81
2020 Zhao L, Tao Z, Pavosevic F, Wildman A, Hammes-Schiffer S, Li X. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation. The Journal of Physical Chemistry Letters. PMID 32251589 DOI: 10.1021/Acs.Jpclett.0C00701  0.725
2020 Goldsmith ZK, Secor M, Hammes-Schiffer S. Inhomogeneity of Interfacial Electric Fields at Vibrational Probes on Electrode Surfaces. Acs Central Science. 6: 304-311. PMID 32123749 DOI: 10.1021/Acscentsci.9B01297  0.303
2020 Stevens DR, Hammes-Schiffer S. Examining the Mechanism of Phosphite Dehydrogenase with Quantum Mechanical/Molecular Mechanical Free Energy Simulations. Biochemistry. PMID 32031785 DOI: 10.1021/Acs.Biochem.9B01089  0.657
2020 Pavosevic F, Rousseau BJG, Hammes-Schiffer S. Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost. The Journal of Physical Chemistry Letters. PMID 31999121 DOI: 10.1021/Acs.Jpclett.0C00090  0.438
2020 Odella E, Mora SJ, Wadsworth BL, Goings JJ, Gervaldo MA, Sereno LE, Groy TL, Gust D, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires Chemical Science. 11: 3820-3828. DOI: 10.1039/C9Sc06010C  0.79
2020 Proppe AH, Li YC, Aspuru-Guzik A, Berlinguette CP, Chang CJ, Cogdell R, Doyle AG, Flick J, Gabor NM, van Grondelle R, Hammes-Schiffer S, Jaffer SA, Kelley SO, Leclerc M, Leo K, et al. Bioinspiration in light harvesting and catalysis Nature Reviews Materials. 5: 828-846. DOI: 10.1038/S41578-020-0222-0  0.352
2019 Li P, Hammes-Schiffer S. Substrate-to-Product Conversion Facilitates Active Site Loop Opening in Yeast Enolase: A Molecular Dynamics Study. Acs Catalysis. 9: 8985-8990. PMID 31853382 DOI: 10.1021/Acscatal.9B03249  0.525
2019 Sayfutyarova ER, Hammes-Schiffer S. Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations. Journal of the American Chemical Society. PMID 31846322 DOI: 10.1021/Jacs.9B11425  0.482
2019 Althorpe SC, Alvertis AM, Barford W, Benson RL, Burghardt I, Giannini S, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Kelly A, Komarova K, Lawrence J, Litman Y, Martens C, et al. Zero-point energy and tunnelling: general discussion. Faraday Discussions. PMID 31796942 DOI: 10.1039/C9Fd90075F  0.621
2019 Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B  0.752
2019 Goings JJ, Hammes-Schiffer S. Early Photocycle of Slr1694 BLUF Photoreceptor Unraveled through Adiabatic Excited State QM/MM Dynamics. Journal of the American Chemical Society. PMID 31741389 DOI: 10.1021/Jacs.9B11196  0.78
2019 Hammes-Schiffer S. Quantum effects in complex systems: summarizing remarks. Faraday Discussions. PMID 31720642 DOI: 10.1039/C9Fd00097F  0.335
2019 Culpitt T, Yang Y, Schneider PE, Pavosevic F, Hammes-Schiffer S. Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework. Journal of Chemical Theory and Computation. PMID 31618582 DOI: 10.1021/Acs.Jctc.9B00665  0.827
2019 Tao Z, Yang Y, Hammes-Schiffer S. Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium. The Journal of Chemical Physics. 151: 124102. PMID 31575164 DOI: 10.1063/1.5119124  0.655
2019 Sayfutyarova ER, Lam YC, Hammes-Schiffer S. Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron Transfer. Journal of the American Chemical Society. PMID 31464122 DOI: 10.1021/Jacs.9B06849  0.501
2019 Pavošević F, Hammes-Schiffer S. Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies. The Journal of Chemical Physics. 151: 074104. PMID 31438716 DOI: 10.1063/1.5116113  0.432
2019 Lam YC, Soudackov AV, Hammes-Schiffer S. Kinetics of Proton Discharge on Metal Electrodes: Effects of Vibrational Nonadiabaticity and Solvent Dynamics. The Journal of Physical Chemistry Letters. PMID 31436424 DOI: 10.1021/Acs.Jpclett.9B01984  0.722
2019 Odella E, Wadsworth BL, Mora SJJ, Goings JJ, Huynh MT, Gust D, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Proton-coupled electron transfer drives long-range proton translocation in bioinspired systems. Journal of the American Chemical Society. PMID 31390197 DOI: 10.1021/Jacs.9B06978  0.834
2019 Schneider PE, Pavosevic F, Hammes-Schiffer S. Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. PMID 31347849 DOI: 10.1021/Acs.Jpclett.9B01803  0.752
2019 Bai S, Balevicius V, Bittner E, Cheng YC, Chergui M, Cina J, das Neves Rodrigues N, Datta A, Dawlaty J, Dodin A, Fingerhut B, Fleming G, Ginsberg N, Hammes-Schiffer S, Huxter V, et al. Energy and charge-transfer in natural photosynthesis: general discussion. Faraday Discussions. PMID 31270514 DOI: 10.1039/C9Fd90027F  0.359
2019 Wang YH, Schneider PE, Goldsmith ZK, Mondal B, Hammes-Schiffer S, Stahl SS. Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O Reduction with a Mononuclear Cobalt Porphyrin Catalyst. Acs Central Science. 5: 1024-1034. PMID 31263762 DOI: 10.1021/Acscentsci.9B00194  0.681
2019 Ashfold M, Bender J, Beratan DN, Bradforth S, Cina J, Datta A, Dawlaty J, Dill R, Dodin A, Duchi M, Estergreen L, Fleming G, Frankcombe T, Gate G, Gessner O, ... ... Hammes-Schiffer S, et al. Photo-induced electron transfer: general discussion. Faraday Discussions. PMID 31259976 DOI: 10.1039/C9Fd90029B  0.426
2019 Culpitt T, Yang Y, Pavošević F, Tao Z, Hammes-Schiffer S. Enhancing the applicability of multicomponent time-dependent density functional theory. The Journal of Chemical Physics. 150: 201101. PMID 31153172 DOI: 10.1063/1.5099093  0.835
2019 Pavošević F, Hammes-Schiffer S. Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride. The Journal of Chemical Physics. 150: 161102. PMID 31042898 DOI: 10.1063/1.5094035  0.429
2019 Goldsmith ZK, Soudackov AV, Hammes-Schiffer S. Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer. Faraday Discussions. PMID 31017599 DOI: 10.1039/C8Fd00240A  0.721
2019 Parada GA, Goldsmith ZK, Kolmar S, Pettersson Rimgard B, Mercado BQ, Hammarström L, Hammes-Schiffer S, Mayer JM. Concerted proton-electron transfer reactions in the Marcus inverted region. Science (New York, N.Y.). PMID 30975771 DOI: 10.1126/Science.Aaw4675  0.498
2019 Yang Y, Schneider PE, Culpitt T, Pavosevic F, Hammes-Schiffer S. Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. PMID 30776246 DOI: 10.1021/Acs.Jpclett.9B00299  0.816
2019 Sayfutyarova ER, Hammes-Schiffer S. Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems. Journal of Chemical Theory and Computation. PMID 30689378 DOI: 10.1021/Acs.Jctc.8B01196  0.406
2019 Lam Y, Soudackov AV, Goldsmith ZK, Hammes-Schiffer S. Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model The Journal of Physical Chemistry C. 123: 12335-12345. DOI: 10.1021/Acs.Jpcc.9B02148  0.73
2019 Coffman AJ, Harshan AK, Hammes-Schiffer S, Subotnik JE. Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems The Journal of Physical Chemistry C. 123: 13304-13317. DOI: 10.1021/Acs.Jpcc.9B02068  0.815
2019 Barragan AM, Soudackov AV, Luthey-Schulten Z, Schulten K, Hammes-Schiffer S, Solov'yov I. Unveiling the Rate-Limiting Step of the Bc1 Complex Reaction Mechanism Biophysical Journal. 116: 419a. DOI: 10.1016/J.Bpj.2018.11.2257  0.626
2018 Goldsmith ZK, Lam YC, Soudackov AV, Hammes-Schiffer S. Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects. Journal of the American Chemical Society. PMID 30570256 DOI: 10.1021/Jacs.8B11826  0.711
2018 Sayfutyarova ER, Goings JJ, Hammes-Schiffer S. Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study. The Journal of Physical Chemistry. B. PMID 30566360 DOI: 10.1021/Acs.Jpcb.8B10973  0.793
2018 Pavošević F, Culpitt T, Hammes-Schiffer S. Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework. Journal of Chemical Theory and Computation. PMID 30525610 DOI: 10.1021/Acs.Jctc.8B01120  0.816
2018 Sayfutyarova ER, Goldsmith ZK, Hammes-Schiffer S. Theoretical Study of C-H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates. Journal of the American Chemical Society. PMID 30383371 DOI: 10.1021/Jacs.8B10461  0.505
2018 Odella E, Mora SJ, Wadsworth BL, Huynh MT, Goings JJ, Liddell PA, Groy TL, Gervaldo M, Sereno LE, Gust D, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL. Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays. Journal of the American Chemical Society. PMID 30379075 DOI: 10.1021/Jacs.8B09724  0.841
2018 Li P, Soudackov AV, Hammes-Schiffer S. Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer. The Journal of Physical Chemistry Letters. PMID 30359035 DOI: 10.1021/Acs.Jpclett.8B02945  0.717
2018 Goings JJ, Reinhardt CR, Hammes-Schiffer S. Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor. Journal of the American Chemical Society. PMID 30295026 DOI: 10.1021/Jacs.8B07456  0.769
2018 Yang Y, Culpitt T, Tao Z, Hammes-Schiffer S. Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory. The Journal of Chemical Physics. 149: 084105. PMID 30193501 DOI: 10.1063/1.5040353  0.822
2018 Hammes-Schiffer S. Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles. Accounts of Chemical Research. PMID 30110147 DOI: 10.1021/Acs.Accounts.8B00240  0.506
2018 Brorsen KR, Schneider PE, Hammes-Schiffer S. Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory. The Journal of Chemical Physics. 149: 044110. PMID 30068159 DOI: 10.1063/1.5037945  0.751
2018 Wang YH, Goldsmith ZK, Schneider PE, Anson CW, Gerken JB, Ghosh S, Hammes-Schiffer S, Stahl SS. Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes. Journal of the American Chemical Society. PMID 30060652 DOI: 10.1021/Jacs.8B06394  0.744
2018 Stevens DR, Hammes-Schiffer S. Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase η with QM/MM Free Energy Simulations. Journal of the American Chemical Society. PMID 29932331 DOI: 10.1021/Jacs.8B05177  0.639
2018 Yang Y, Culpitt T, Hammes-Schiffer S. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies. The Journal of Physical Chemistry Letters. PMID 29553738 DOI: 10.1021/Acs.Jpclett.8B00547  0.83
2018 Li P, Soudackov AV, Hammes-Schiffer S. Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations. Journal of the American Chemical Society. PMID 29392938 DOI: 10.1021/Jacs.7B13642  0.778
2017 Hu S, Soudackov AV, Hammes-Schiffer S, Klinman JP. Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models. Acs Catalysis. 7: 3569-3574. PMID 29250456 DOI: 10.1021/Acscatal.7B00688  0.702
2017 Yang Y, Brorsen KR, Culpitt T, Pak MV, Hammes-Schiffer S. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities. The Journal of Chemical Physics. 147: 114113. PMID 28938833 DOI: 10.1063/1.4996038  0.809
2017 Ghosh S, Soudackov AV, Hammes-Schiffer S. Role of Proton Diffusion in the Nonexponential Kinetics of Proton-Coupled Electron Transfer from Photoreduced ZnO Nanocrystals. Acs Nano. PMID 28925682 DOI: 10.1021/Acsnano.7B05009  0.772
2017 Ghosh S, Castillo-Lora J, Soudackov AV, Mayer JM, Hammes-Schiffer S. Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical. Nano Letters. PMID 28846428 DOI: 10.1021/Acs.Nanolett.7B02642  0.794
2017 Yu X, Tung CH, Wang W, Huynh MT, Gray DL, Hammes-Schiffer S, Rauchfuss TB. Interplay between Terminal and Bridging Diiron Hydrides in Neutral and Oxidized States. Organometallics. 36: 2245-2253. PMID 28781408 DOI: 10.1021/Acs.Organomet.7B00297  0.784
2017 Brorsen KR, Yang Y, Hammes-Schiffer S. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries. The Journal of Physical Chemistry Letters. PMID 28686449 DOI: 10.1021/Acs.Jpclett.7B01442  0.472
2017 Culpitt T, Brorsen KR, Hammes-Schiffer S. Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure. The Journal of Chemical Physics. 146: 211101. PMID 28576084 DOI: 10.1063/1.4984777  0.762
2017 Huynh MT, Mora SJ, Villalba M, Tejeda-Ferrari ME, Liddell PA, Cherry BR, Teillout AL, Machan CW, Kubiak CP, Gust D, Moore TA, Hammes-Schiffer S, Moore AL. Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II. Acs Central Science. 3: 372-380. PMID 28573198 DOI: 10.1021/Acscentsci.7B00125  0.832
2017 Ucisik MN, Hammes-Schiffer S. Effects of Active Site Mutations on Specificity of Nucleobase Binding in Human DNA Polymerase η. The Journal of Physical Chemistry. B. 121: 3667-3675. PMID 28423907 DOI: 10.1021/Acs.Jpcb.6B09973  0.741
2017 Brorsen KR, Yang Y, Pak MV, Hammes-Schiffer S. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated? The Journal of Physical Chemistry Letters. PMID 28421759 DOI: 10.1021/Acs.Jpclett.7B00774  0.366
2017 Goldsmith ZK, Harshan AK, Gerken JB, Vörös M, Galli G, Stahl SS, Hammes-Schiffer S. Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265083 DOI: 10.1073/Pnas.1702081114  0.795
2017 Bingaman JL, Zhang S, Stevens DR, Yennawar NH, Hammes-Schiffer S, Bevilacqua PC. The GlcN6P cofactor plays multiple catalytic roles in the glmS ribozyme. Nature Chemical Biology. PMID 28192411 DOI: 10.1038/Nchembio.2300  0.786
2017 Goyal P, Hammes-Schiffer S. Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor. Proceedings of the National Academy of Sciences of the United States of America. PMID 28137837 DOI: 10.1073/Pnas.1621393114  0.683
2017 Horitani M, Offenbacher AR, Carr CA, Yu T, Hoeke V, Cutsail GE, Hammes-Schiffer S, Klinman JP, Hoffman BM. (13)C ENDOR Spectroscopy of Lipoxygenase-Substrate Complexes Reveals the Structural Basis for C-H Activation by Tunneling. Journal of the American Chemical Society. PMID 28121140 DOI: 10.1021/Jacs.6B11856  0.405
2017 Hammes-Schiffer S. A conundrum for density functional theory. Science (New York, N.Y.). 355: 28-29. PMID 28059729 DOI: 10.1126/Science.Aal3442  0.364
2017 Goyal P, Hammes-Schiffer S. Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes Acs Energy Letters. 2: 512-519. DOI: 10.1021/Acsenergylett.6B00723  0.699
2016 Brorsen KR, Pak MV, Hammes-Schiffer S. 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. The Journal of Physical Chemistry. A. PMID 28001073 DOI: 10.1021/Acs.Jpca.6B10124  0.399
2016 Huynh MT, Anson CW, Cavell AC, Stahl SS, Hammes-Schiffer S. Quinone 1 e(-) and 2 e(-)/2 H(+) Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships. Journal of the American Chemical Society. 138: 15903-15910. PMID 27960306 DOI: 10.1021/Jacs.6B05797  0.806
2016 Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, et al. Application to large systems: general discussion. Faraday Discussions. PMID 27929584 DOI: 10.1039/C6Fd90076C  0.472
2016 Althorpe SC, Ananth N, Angulo G, Astumian RD, Beniwal V, Blumberger J, Bolhuis PG, Ensing B, Glowacki DR, Habershon S, Hammes-Schiffer S, Hele TJ, Makri N, Manolopoulos DE, McKemmish LK, et al. Non-adiabatic reactions: general discussion. Faraday Discussions. PMID 27929583 DOI: 10.1039/C6Fd90078J  0.598
2016 Soudackov AV, Hammes-Schiffer S. Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase. Faraday Discussions. PMID 27735009 DOI: 10.1039/C6Fd00122J  0.727
2016 Zhang S, Stevens DR, Goyal P, Bingaman JL, Bevilacqua PC, Hammes-Schiffer S. Assessing the Potential Effects of Active Site Mg(2+) Ions in the glmS Ribozyme-Cofactor Complex. The Journal of Physical Chemistry Letters. 3984-3988. PMID 27677922 DOI: 10.1021/Acs.Jpclett.6B01854  0.783
2016 Yu T, Soudackov AV, Hammes-Schiffer S. Computational Insights Into Five- Versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase. The Journal of Physical Chemistry Letters. PMID 27532889 DOI: 10.1021/Acs.Jpclett.6B01626  0.638
2016 Culpitt T, Brorsen KR, Pak MV, Hammes-Schiffer S. Multicomponent density functional theory embedding formulation. The Journal of Chemical Physics. 145: 044106. PMID 27475347 DOI: 10.1063/1.4958952  0.805
2016 Schilter D, Camara JM, Huynh MT, Hammes-Schiffer S, Rauchfuss TB. Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides. Chemical Reviews. PMID 27353631 DOI: 10.1021/Acs.Chemrev.6B00180  0.797
2016 Ulloa OA, Huynh MT, Richers CP, Bertke JA, Nilges MJ, Hammes-Schiffer S, Rauchfuss TB. Mechanism of H2 Production by Models for the [NiFe]-Hydrogenases: Role of Reduced Hydrides. Journal of the American Chemical Society. PMID 27328053 DOI: 10.1021/Jacs.6B04579  0.791
2016 Ucisik MN, Bevilacqua PC, Hammes-Schiffer S. Molecular Dynamics Study of Twister Ribozyme: Role of Mg2+ Ions and Hydrogen-Bonding Network in Active Site. Biochemistry. PMID 27295275 DOI: 10.1021/Acs.Biochem.6B00203  0.744
2016 Ghosh S, Soudackov AV, Hammes-Schiffer S. 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. PMID 27111050 DOI: 10.1021/Acs.Jctc.6B00233  0.761
2016 Harshan AK, Solis BH, Winkler JR, Gray HB, Hammes-Schiffer S. Computational Study of Fluorinated Diglyoxime-Iron Complexes: Tuning the Electrocatalytic Pathways for Hydrogen Evolution. Inorganic Chemistry. PMID 26943883 DOI: 10.1021/Acs.Inorgchem.5B02857  0.802
2016 Anson CW, Ghosh S, Hammes-Schiffer S, Stahl SS. Co(salophen)-Catalyzed Aerobic Oxidation of para-Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis. Journal of the American Chemical Society. PMID 26924338 DOI: 10.1021/Jacs.6B00254  0.575
2016 Goyal P, Schwerdtfeger CA, Soudackov AV, Hammes-Schiffer S. 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. PMID 26812149 DOI: 10.1021/Acs.Jpcb.5B12015  0.808
2016 Kennedy SR, Goyal P, Kozar MN, Yennawar HP, Hammes-Schiffer S, Lear BJ. Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]. Inorganic Chemistry. PMID 26812117 DOI: 10.1021/Acs.Inorgchem.5B02035  0.702
2015 Solis BH, Maher AG, Dogutan DK, Nocera DG, Hammes-Schiffer S. Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism. Proceedings of the National Academy of Sciences of the United States of America. PMID 26655344 DOI: 10.1073/Pnas.1521834112  0.857
2015 Raugei S, Helm ML, Hammes-Schiffer S, Appel AM, O'Hagan M, Wiedner ES, Bullock RM. Experimental and Computational Mechanistic Studies Guiding the Rational Design of Molecular Electrocatalysts for Production and Oxidation of Hydrogen. Inorganic Chemistry. PMID 26653114 DOI: 10.1021/Acs.Inorgchem.5B02262  0.436
2015 Soudackov AV, Hammes-Schiffer S. Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion. The Journal of Chemical Physics. 143: 194101. PMID 26590521 DOI: 10.1063/1.4935045  0.731
2015 Ucisik MN, Hammes-Schiffer S. Comparative Molecular Dynamics Studies of Human DNA Polymerase η. Journal of Chemical Information and Modeling. PMID 26562587 DOI: 10.1021/Acs.Jcim.5B00606  0.76
2015 Ucisik MN, Hammes-Schiffer S. Relative Binding Free Energies of Adenine and Guanine to Damaged and Undamaged DNA in Human DNA Polymerase η: Clues for Fidelity and Overall Efficiency. Journal of the American Chemical Society. 137: 13240-3. PMID 26434497 DOI: 10.1021/Jacs.5B08451  0.738
2015 Yang Y, Kylänpää I, Tubman NM, Krogel JT, Hammes-Schiffer S, Ceperley DM. How large are nonadiabatic effects in atomic and diatomic systems? The Journal of Chemical Physics. 143: 124308. PMID 26429012 DOI: 10.1063/1.4931667  0.364
2015 Chambers GM, Huynh MT, Li Y, Hammes-Schiffer S, Rauchfuss TB, Reijerse E, Lubitz W. Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site. Inorganic Chemistry. PMID 26421729 DOI: 10.1021/Acs.Inorgchem.5B01662  0.775
2015 Harshan AK, Yu T, Soudackov AV, Hammes-Schiffer S. Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer. Journal of the American Chemical Society. PMID 26412613 DOI: 10.1021/Jacs.5B07327  0.852
2015 Goyal P, Hammes-Schiffer S. Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution. The Journal of Physical Chemistry Letters. PMID 26275870 DOI: 10.1021/Acs.Jpclett.5B01475  0.698
2015 Ghosh S, Hammes-Schiffer S. Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes. The Journal of Physical Chemistry Letters. 6: 1-5. PMID 26263083 DOI: 10.1021/Jz5023784  0.626
2015 Hammes-Schiffer S. Proton-Coupled Electron Transfer: Moving Together and Charging Forward. Journal of the American Chemical Society. PMID 26110700 DOI: 10.1021/Jacs.5B04087  0.475
2015 Brorsen KR, Sirjoosingh A, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems. The Journal of Chemical Physics. 142: 214108. PMID 26049480 DOI: 10.1063/1.4921304  0.832
2015 Sirjoosingh A, Pak MV, Brorsen KR, Hammes-Schiffer S. Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach. The Journal of Chemical Physics. 142: 214107. PMID 26049479 DOI: 10.1063/1.4921303  0.849
2015 Thaplyal P, Ganguly A, Hammes-Schiffer S, Bevilacqua PC. Inverse thio effects in the hepatitis delta virus ribozyme reveal that the reaction pathway is controlled by metal ion charge density. Biochemistry. 54: 2160-75. PMID 25799319 DOI: 10.1021/Acs.Biochem.5B00190  0.565
2015 Hanoian P, Liu CT, Hammes-Schiffer S, Benkovic S. Perspectives on electrostatics and conformational motions in enzyme catalysis. Accounts of Chemical Research. 48: 482-9. PMID 25565178 DOI: 10.1021/Ar500390E  0.441
2015 Goyal P, Schwerdtfeger CA, Soudackov AV, Hammes-Schiffer S. Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex. The Journal of Physical Chemistry. B. 119: 2758-68. PMID 25545667 DOI: 10.1021/Jp5126969  0.787
2015 Zhang S, Ganguly A, Goyal P, Bingaman JL, Bevilacqua PC, Hammes-Schiffer S. 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. 137: 784-98. PMID 25526516 DOI: 10.1021/Ja510387Y  0.813
2014 Ghosh S, Horvath S, Soudackov AV, Hammes-Schiffer S. Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model. Journal of Chemical Theory and Computation. 10: 2091-102. PMID 26580536 DOI: 10.1021/Ct500051E  0.754
2014 Schwerdtfeger CA, Soudackov AV, Hammes-Schiffer S. Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales. The Journal of Chemical Physics. 140: 034113. PMID 25669369 DOI: 10.1063/1.4855295  0.679
2014 Liu CT, Francis K, Layfield JP, Huang X, Hammes-Schiffer S, Kohen A, Benkovic SJ. 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 of the United States of America. 111: 18231-6. PMID 25453098 DOI: 10.1073/Pnas.1415940111  0.805
2014 Bediako DK, Solis BH, Dogutan DK, Roubelakis MM, Maher AG, Lee CH, Chambers MB, Hammes-Schiffer S, Nocera DG. 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 of the United States of America. 111: 15001-6. PMID 25298534 DOI: 10.1073/Pnas.1414908111  0.853
2014 Soudackov AV, Hammes-Schiffer S. Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase. The Journal of Physical Chemistry Letters. 5: 3274-3278. PMID 25258676 DOI: 10.1021/Jz501655V  0.747
2014 Huynh MT, Wang W, Rauchfuss TB, Hammes-Schiffer S. Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights. Inorganic Chemistry. 53: 10301-11. PMID 25207842 DOI: 10.1021/Ic5013523  0.802
2014 Huynh MT, Schilter D, Hammes-Schiffer S, Rauchfuss TB. Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel. Journal of the American Chemical Society. 136: 12385-95. PMID 25094041 DOI: 10.1021/Ja505783Z  0.77
2014 Liu CT, Layfield JP, Stewart RJ, French JB, Hanoian P, Asbury JB, Hammes-Schiffer S, Benkovic SJ. Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase. Journal of the American Chemical Society. 136: 10349-60. PMID 24977791 DOI: 10.1021/Ja5038947  0.796
2014 Hu S, Sharma SC, Scouras AD, Soudackov AV, Carr CA, Hammes-Schiffer S, Alber T, Klinman JP. 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. 136: 8157-60. PMID 24884374 DOI: 10.1021/Ja502726S  0.658
2014 Solis BH, Hammes-Schiffer S. Proton-coupled electron transfer in molecular electrocatalysis: theoretical methods and design principles. Inorganic Chemistry. 53: 6427-43. PMID 24731018 DOI: 10.1021/Ic5002896  0.856
2014 Chakraborty S, Reed J, Ross M, Nilges MJ, Petrik ID, Ghosh S, Hammes-Schiffer S, Sage JT, Zhang Y, Schulz CE, Lu Y. Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase. Angewandte Chemie (International Ed. in English). 53: 2417-21. PMID 24481708 DOI: 10.1002/Anie.201308431  0.571
2014 Ganguly A, Thaplyal P, Rosta E, Bevilacqua PC, Hammes-Schiffer S. Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme. Journal of the American Chemical Society. 136: 1483-96. PMID 24383543 DOI: 10.1021/Ja4104217  0.598
2014 Layfield JP, Hammes-Schiffer S. Hydrogen tunneling in enzymes and biomimetic models. Chemical Reviews. 114: 3466-94. PMID 24359189 DOI: 10.1021/Cr400400P  0.838
2014 Tubman NM, Kylänpää I, Hammes-Schiffer S, Ceperley DM. Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods Physical Review a - Atomic, Molecular, and Optical Physics. 90. DOI: 10.1103/Physreva.90.042507  0.381
2014 Ghosh S, Horvath S, Soudackov AV, Hammes-Schiffer S. Electrochemical solvent reorganization energies in the framework of the polarizable continuum model Journal of Chemical Theory and Computation. 10: 2091-2102. DOI: 10.1021/ct500051e  0.675
2014 Solis BH, Maher AG, Honda T, Powers DC, Nocera DG, Hammes-Schiffer S. Theoretical analysis of cobalt hangman porphyrins: Ligand dearomatization and mechanistic implications for hydrogen evolution Acs Catalysis. 4: 4516-4526. DOI: 10.1021/Cs501454Y  0.838
2014 Hammes-Schiffer S. Hydrogen Tunneling, Electrostatics, and Conformational Motions in Enzyme Catalysis Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.2522  0.472
2013 Fernandez LE, Horvath S, Hammes-Schiffer S. Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation. The Journal of Physical Chemistry Letters. 4: 542-6. PMID 26281752 DOI: 10.1021/Jz3020277  0.721
2013 Thaplyal P, Ganguly A, Golden BL, Hammes-Schiffer S, Bevilacqua PC. Thio effects and an unconventional metal ion rescue in the genomic hepatitis delta virus ribozyme. Biochemistry. 52: 6499-514. PMID 24001219 DOI: 10.1021/Bi4000673  0.53
2013 Sirjoosingh A, Pak MV, Swalina C, Hammes-Schiffer S. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: applications to positronic molecular systems. The Journal of Chemical Physics. 139: 034103. PMID 23883006 DOI: 10.1063/1.4812259  0.82
2013 Sirjoosingh A, Pak MV, Swalina C, Hammes-Schiffer S. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: theoretical formulation. The Journal of Chemical Physics. 139: 034102. PMID 23883005 DOI: 10.1063/1.4812257  0.826
2013 Solis BH, Yu Y, Hammes-Schiffer S. Effects of ligand modification and protonation on metal oxime hydrogen evolution electrocatalysts. Inorganic Chemistry. 52: 6994-9. PMID 23701462 DOI: 10.1021/Ic400490Y  0.789
2013 Horvath S, Fernandez LE, Appel AM, Hammes-Schiffer S. pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts. Inorganic Chemistry. 52: 3643-52. PMID 23477912 DOI: 10.1021/Ic302056J  0.711
2013 Chen J, Ganguly A, Miswan Z, Hammes-Schiffer S, Bevilacqua PC, Golden BL. Identification of the catalytic Mg²⁺ ion in the hepatitis delta virus ribozyme. Biochemistry. 52: 557-67. PMID 23311293 DOI: 10.1021/Bi3013092  0.539
2013 Hammes-Schiffer S. Catalytic efficiency of enzymes: a theoretical analysis. Biochemistry. 52: 2012-20. PMID 23240765 DOI: 10.1021/Bi301515J  0.463
2013 Ko C, Solis BH, Soudackov AV, Hammes-Schiffer S. Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenylphenol-methylamine complex in solution. The Journal of Physical Chemistry. B. 117: 316-25. PMID 23237233 DOI: 10.1021/Jp3107292  0.845
2013 Layfield JP, Hammes-Schiffer S. Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding. Journal of the American Chemical Society. 135: 717-25. PMID 23210919 DOI: 10.1021/Ja3084384  0.793
2013 Ko C, Hammes-Schiffer S. Charge-transfer excited states and proton transfer in model guanine-cytosine DNA duplexes in water Journal of Physical Chemistry Letters. 4: 2540-2545. DOI: 10.1021/Jz401144C  0.429
2013 Fernandez LE, Horvath S, Hammes-Schiffer S. Theoretical design of molecular electrocatalysts with flexible pendant amines for hydrogen production and oxidation Journal of Physical Chemistry Letters. 4: 542-546. DOI: 10.1021/jz3020277  0.591
2012 Solis BH, Hammes-Schiffer S. Computational study of anomalous reduction potentials for hydrogen evolution catalyzed by cobalt dithiolene complexes. Journal of the American Chemical Society. 134: 15253-6. PMID 22954257 DOI: 10.1021/Ja306857Q  0.815
2012 Auer B, Soudackov AV, Hammes-Schiffer S. Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: comparison of explicit and implicit solvent simulations. The Journal of Physical Chemistry. B. 116: 7695-708. PMID 22651684 DOI: 10.1021/Jp3031682  0.703
2012 Sirjoosingh A, Pak MV, Hammes-Schiffer S. Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation. The Journal of Chemical Physics. 136: 174114. PMID 22583217 DOI: 10.1063/1.4709609  0.837
2012 Swalina C, Pak MV, Hammes-Schiffer S. Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework. The Journal of Chemical Physics. 136: 164105. PMID 22559468 DOI: 10.1063/1.4704124  0.81
2012 Horvath S, Fernandez LE, Soudackov AV, Hammes-Schiffer S. Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production. Proceedings of the National Academy of Sciences of the United States of America. 109: 15663-8. PMID 22529352 DOI: 10.1073/Pnas.1118333109  0.831
2012 Hammes-Schiffer S. Proton-coupled electron transfer: Classification scheme and guide to theoretical methods Energy and Environmental Science. 5: 7696-7703. DOI: 10.1039/C2Ee03361E  0.526
2012 Pak MV, Chakraborty A, Hammes-Schiffer S. Correction to “Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear-Electronic Orbital Method” The Journal of Physical Chemistry A. 116: 11781-11781. DOI: 10.1021/Jp3107765  0.386
2012 Fernandez LE, Horvath S, Hammes-Schiffer S. Theoretical analysis of the sequential proton-coupled electron transfer mechanisms for H 2 oxidation and production pathways catalyzed by nickel molecular electrocatalysts Journal of Physical Chemistry C. 116: 3171-3180. DOI: 10.1021/Jp210690Q  0.697
2011 Sirjoosingh A, Hammes-Schiffer S. Diabatization Schemes for Generating Charge-Localized Electron-Proton Vibronic States in Proton-Coupled Electron Transfer Systems. Journal of Chemical Theory and Computation. 7: 2831-2841. PMID 26605474 DOI: 10.1021/Ct200356B  0.853
2011 Sirjoosingh A, Pak MV, Hammes-Schiffer S. Derivation of an Electron-Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear-Electronic Orbital Approach. Journal of Chemical Theory and Computation. 7: 2689-2693. PMID 26605461 DOI: 10.1021/Ct200473R  0.828
2011 Hazra A, Soudackov AV, Hammes-Schiffer S. Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution. The Journal of Physical Chemistry Letters. 2: 36-40. PMID 26295211 DOI: 10.1021/Jz101532G  0.85
2011 Ganguly A, Bevilacqua PC, Hammes-Schiffer S. Quantum Mechanical/Molecular Mechanical Study of the HDV Ribozyme: Impact of the Catalytic Metal Ion on the Mechanism. The Journal of Physical Chemistry Letters. 2: 2906-2911. PMID 22163069 DOI: 10.1021/Jz2013215  0.592
2011 Solis BH, Hammes-Schiffer S. Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution. Journal of the American Chemical Society. 133: 19036-9. PMID 22032414 DOI: 10.1021/Ja208091E  0.814
2011 Hammes GG, Benkovic SJ, Hammes-Schiffer S. Flexibility, diversity, and cooperativity: pillars of enzyme catalysis. Biochemistry. 50: 10422-30. PMID 22029278 DOI: 10.1021/Bi201486F  0.378
2011 Soudackov AV, Hazra A, Hammes-Schiffer S. Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: sequential, concerted, and complex branching mechanisms. The Journal of Chemical Physics. 135: 144115. PMID 22010706 DOI: 10.1063/1.3651083  0.848
2011 Solis BH, Hammes-Schiffer S. Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes. Inorganic Chemistry. 50: 11252-62. PMID 21942543 DOI: 10.1021/Ic201842V  0.807
2011 Ko C, Pak MV, Swalina C, Hammes-Schiffer S. Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach. The Journal of Chemical Physics. 135: 054106. PMID 21823689 DOI: 10.1063/1.3611054  0.815
2011 Hanoian P, Hammes-Schiffer S. Water in the active site of ketosteroid isomerase. Biochemistry. 50: 6689-700. PMID 21710970 DOI: 10.1021/Bi200703Y  0.365
2011 Veeraraghavan N, Ganguly A, Golden BL, Bevilacqua PC, Hammes-Schiffer S. Mechanistic strategies in the HDV ribozyme: chelated and diffuse metal ion interactions and active site protonation. The Journal of Physical Chemistry. B. 115: 8346-57. PMID 21644800 DOI: 10.1021/Jp203202E  0.724
2011 Hammes-Schiffer S. When electrons and protons get excited. Proceedings of the National Academy of Sciences of the United States of America. 108: 8531-2. PMID 21562215 DOI: 10.1073/Pnas.1105806108  0.55
2011 Auer B, Fernandez LE, Hammes-Schiffer S. Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer. Journal of the American Chemical Society. 133: 8282-92. PMID 21524104 DOI: 10.1021/Ja201560V  0.761
2011 Sirjoosingh A, Hammes-Schiffer S. Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states. The Journal of Physical Chemistry. A. 115: 2367-77. PMID 21351757 DOI: 10.1021/Jp111210C  0.854
2011 Veeraraghavan N, Ganguly A, Chen JH, Bevilacqua PC, Hammes-Schiffer S, Golden BL. Metal binding motif in the active site of the HDV ribozyme binds divalent and monovalent ions. Biochemistry. 50: 2672-82. PMID 21348498 DOI: 10.1021/Bi2000164  0.703
2011 Chakraborty A, Pak MV, Hammes-Schiffer S. Erratum: Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory [Phys. Rev. Lett.101, 153001 (2008)] Physical Review Letters. 106. DOI: 10.1103/Physrevlett.106.169902  0.563
2011 Chakraborty A, Pak MV, Hammes-Schiffer S. Erratum: “Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions” [J. Chem. Phys. 129, 014101 (2008)] The Journal of Chemical Physics. 134: 079902. DOI: 10.1063/1.3555041  0.625
2011 Hazra A, Soudackov AV, Hammes-Schiffer S. Correction to “Isotope Effects on the Nonequilibrium Dyanamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution” The Journal of Physical Chemistry Letters. 2: 1892-1892. DOI: 10.1021/Jz2009693  0.837
2011 Hammes-Schiffer S. Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics Journal of Physical Chemistry Letters. 2: 1410-1416. DOI: 10.1021/Jz200277P  0.556
2011 Hazra A, Soudackov AV, Hammes-Schiffer S. Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution Journal of Physical Chemistry Letters. 2: 36-40. DOI: 10.1021/jz101532g  0.823
2011 Sirjoosingh A, Pak MV, Hammes-Schiffer S. Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach Journal of Chemical Theory and Computation. 7: 2689-2693. DOI: 10.1021/ct200473r  0.307
2011 Sirjoosingh A, Hammes-Schiffer S. Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems Journal of Chemical Theory and Computation. 7: 2831-2841. DOI: 10.1021/ct200356b  0.364
2010 Hammes-Schiffer S. Introduction: Proton-coupled electron transfer. Chemical Reviews. 110: 6937-8. PMID 21141827 DOI: 10.1021/Cr100367Q  0.484
2010 Hanoian P, Sigala PA, Herschlag D, Hammes-Schiffer S. Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond coupling. Biochemistry. 49: 10339-48. PMID 21049962 DOI: 10.1021/Bi101428E  0.419
2010 Hammes-Schiffer S, Stuchebrukhov AA. Theory of coupled electron and proton transfer reactions. Chemical Reviews. 110: 6939-60. PMID 21049940 DOI: 10.1021/Cr1001436  0.544
2010 Hazra A, Soudackov AV, Hammes-Schiffer S. Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution. The Journal of Physical Chemistry. B. 114: 12319-32. PMID 20809583 DOI: 10.1021/Jp1051547  0.838
2010 Nashine VC, Hammes-Schiffer S, Benkovic SJ. Coupled motions in enzyme catalysis. Current Opinion in Chemical Biology. 14: 644-51. PMID 20729130 DOI: 10.1016/J.Cbpa.2010.07.020  0.324
2010 Veeraraghavan N, Bevilacqua PC, Hammes-Schiffer S. Long-distance communication in the HDV ribozyme: insights from molecular dynamics and experiments. Journal of Molecular Biology. 402: 278-91. PMID 20643139 DOI: 10.1016/J.Jmb.2010.07.025  0.636
2010 Chakravorty DK, Hammes-Schiffer S. Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations. Journal of the American Chemical Society. 132: 7549-55. PMID 20450180 DOI: 10.1021/Ja102714U  0.818
2010 Edwards SJ, Soudackov AV, Hammes-Schiffer S. Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase. The Journal of Physical Chemistry. B. 114: 6653-60. PMID 20423074 DOI: 10.1021/Jp100133P  0.699
2010 Auer B, Hammes-Schiffer S. Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework. The Journal of Chemical Physics. 132: 084110. PMID 20192293 DOI: 10.1063/1.3332769  0.425
2010 Ludlow MK, Soudackov AV, Hammes-Schiffer S. Electrochemical proton-coupled electron transfer of an osmium aquo complex: theoretical analysis of asymmetric tafel plots and transfer coefficients. Journal of the American Chemical Society. 132: 1234-5. PMID 20067257 DOI: 10.1021/Ja910277P  0.841
2010 Venkataraman C, Soudackov AV, Hammes-Schiffer S. Dynamics of photoinduced proton-coupled electron transfer at molecule-semiconductor interfaces: A reduced density matrix approach Journal of Physical Chemistry C. 114: 487-496. DOI: 10.1021/Jp908798N  0.734
2010 Auer B, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital method within the fragment molecular orbital approach Journal of Physical Chemistry C. 114: 5582-5588. DOI: 10.1021/Jp907193G  0.449
2010 Hammes-Schiffer S. Proton-coupled electron transfer in solar energy conversion Acs National Meeting Book of Abstracts.  0.351
2009 Venkataraman C, Soudackov AV, Hammes-Schiffer S. Photoinduced homogeneous proton-coupled electron transfer: model study of isotope effects on reaction dynamics. The Journal of Chemical Physics. 131: 154502. PMID 20568867 DOI: 10.1063/1.3249964  0.722
2009 Hammes-Schiffer S. Theory of proton-coupled electron transfer in energy conversion processes. Accounts of Chemical Research. 42: 1881-9. PMID 19807148 DOI: 10.1021/Ar9001284  0.503
2009 Chakravorty DK, Soudackov AV, Hammes-Schiffer S. Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics. Biochemistry. 48: 10608-19. PMID 19799395 DOI: 10.1021/Bi901353V  0.84
2009 Edwards SJ, Soudackov AV, Hammes-Schiffer S. Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: conditions for inverted region behavior. The Journal of Physical Chemistry. B. 113: 14545-8. PMID 19795899 DOI: 10.1021/Jp907808T  0.677
2009 Chakraborty A, Pak MV, Hammes-Schiffer S. Properties of the exact universal functional in multicomponent density functional theory. The Journal of Chemical Physics. 131: 124115. PMID 19791860 DOI: 10.1063/1.3236844  0.591
2009 Navrotskaya I, Hammes-Schiffer S. Electrochemical proton-coupled electron transfer: beyond the golden rule. The Journal of Chemical Physics. 131: 024112. PMID 19603975 DOI: 10.1063/1.3158828  0.465
2009 Ludlow MK, Soudackov AV, Hammes-Schiffer S. Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation. Journal of the American Chemical Society. 131: 7094-102. PMID 19351186 DOI: 10.1021/Ja9001184  0.84
2009 Pak MV, Chakraborty A, Hammes-Schiffer S. Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method. The Journal of Physical Chemistry. A. 113: 4004-8. PMID 19281179 DOI: 10.1021/Jp810410Y  0.623
2009 Kumarasiri M, Baker GA, Soudackov AV, Hammes-Schiffer S. Computational approach for ranking mutant enzymes according to catalytic reaction rates. The Journal of Physical Chemistry. B. 113: 3579-83. PMID 19235997 DOI: 10.1021/Jp810363K  0.812
2009 Hazra A, Skone JH, Hammes-Schiffer S. Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde. The Journal of Chemical Physics. 130: 054108. PMID 19206959 DOI: 10.1063/1.3068526  0.789
2009 Edwards SJ, Soudackov AV, Hammes-Schiffer S. Analysis of kinetic isotope effects for proton-coupled electron transfer reactions. The Journal of Physical Chemistry. A. 113: 2117-26. PMID 19182970 DOI: 10.1021/Jp809122Y  0.723
2008 Hammes-Schiffer S, Hatcher E, Ishikita H, Skone JH, Soudackov AV. Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics. Coordination Chemistry Reviews. 252: 384-394. PMID 21057592 DOI: 10.1016/J.Ccr.2007.07.019  0.82
2008 Chakravorty DK, Kumarasiri M, Soudackov AV, Hammes-Schiffer S. Implementation of umbrella integration within the framework of the empirical valence bond approach. Journal of Chemical Theory and Computation. 4: 1974-1980. PMID 19319209 DOI: 10.1021/Ct8003386  0.807
2008 Chakraborty A, Hammes-Schiffer S. Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation. The Journal of Chemical Physics. 129: 204101. PMID 19045846 DOI: 10.1063/1.2998312  0.613
2008 Chakraborty A, Pak MV, Hammes-Schiffer S. Development of electron-proton density functionals for multicomponent density functional theory. Physical Review Letters. 101: 153001. PMID 18999594 DOI: 10.1103/Physrevlett.101.153001  0.633
2008 Hammes-Schiffer S, Soudackov AV. Proton-coupled electron transfer in solution, proteins, and electrochemistry. The Journal of Physical Chemistry. B. 112: 14108-23. PMID 18842015 DOI: 10.1021/Jp805876E  0.751
2008 Chakraborty A, Pak MV, Hammes-Schiffer S. Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions. The Journal of Chemical Physics. 129: 014101. PMID 18624464 DOI: 10.1063/1.2943144  0.641
2008 Navrotskaya I, Soudackov AV, Hammes-Schiffer S. Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces. The Journal of Chemical Physics. 128: 244712. PMID 18601370 DOI: 10.1063/1.2940203  0.737
2008 Benkovic SJ, Hammes GG, Hammes-Schiffer S. Free-energy landscape of enzyme catalysis. Biochemistry. 47: 3317-21. PMID 18298083 DOI: 10.1021/Bi800049Z  0.366
2008 Adamson PE, Duan XF, Burggraf LW, Pak MV, Swalina C, Hammes-Schiffer S. Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method. The Journal of Physical Chemistry. A. 112: 1346-51. PMID 18215029 DOI: 10.1021/Jp7098015  0.819
2008 Ludlow MK, Skone JH, Hammes-Schiffer S. Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction. The Journal of Physical Chemistry. B. 112: 336-43. PMID 17939710 DOI: 10.1021/Jp0753474  0.834
2008 Skone JH, Pak MV, Hammes-Schiffer S. Erratum: “Nuclear-electronic orbital nonorthogonal configuration interaction approach” [J. Chem. Phys. 123, 134108 (2005)] The Journal of Chemical Physics. 128: 229903. DOI: 10.1063/1.2938384  0.376
2008 Venkataraman C, Soudackov AV, Hammes-Schiffer S. Theoretical formulation of nonadiabatic electrochemical proton-coupled electron transfer at metal-solution interfaces Journal of Physical Chemistry C. 112: 12386-12397. DOI: 10.1021/Jp802171Y  0.724
2008 Carra C, Iordanova N, Hammes-Schiffer S. Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II (Journal of the American Chemical Society (2003) 125, (10429-10436)) Journal of the American Chemical Society. 130: 8108. DOI: 10.1021/Ja803574N  0.797
2007 Ishikita H, Soudackov AV, Hammes-Schiffer S. Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex. Journal of the American Chemical Society. 129: 11146-52. PMID 17705482 DOI: 10.1021/Ja072708K  0.742
2007 Kumarasiri M, Swalina C, Hammes-Schiffer S. Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters. The Journal of Physical Chemistry. B. 111: 4653-8. PMID 17474693 DOI: 10.1021/Jp065569M  0.802
2007 Pak MV, Chakraborty A, Hammes-Schiffer S. Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach. The Journal of Physical Chemistry. A. 111: 4522-6. PMID 17441701 DOI: 10.1021/Jp0704463  0.637
2007 Swalina C, Wang Q, Chakraborty A, Hammes-Schiffer S. Analysis of nuclear quantum effects on hydrogen bonding. The Journal of Physical Chemistry. A. 111: 2206-12. PMID 17388289 DOI: 10.1021/Jp0682661  0.796
2007 Hatcher E, Soudackov AV, Hammes-Schiffer S. Proton-coupled electron transfer in soybean lipoxygenase: dynamical behavior and temperature dependence of kinetic isotope effects. Journal of the American Chemical Society. 129: 187-96. PMID 17199298 DOI: 10.1021/Ja0667211  0.831
2007 Hammes-Schiffer S. Proton-Coupled Electron Transfer: Theoretical Formulation and Applications Hydrogen-Transfer Reactions. 2: 479-502. DOI: 10.1002/9783527611546.ch16  0.384
2006 Skone JH, Soudackov AV, Hammes-Schiffer S. 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. 128: 16655-63. PMID 17177415 DOI: 10.1021/Ja0656548  0.757
2006 Wang Q, Hammes-Schiffer S. Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes. The Journal of Chemical Physics. 125: 184102. PMID 17115733 DOI: 10.1063/1.2362823  0.411
2006 Ohta Y, Soudackov AV, Hammes-Schiffer S. Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase. The Journal of Chemical Physics. 125: 144522. PMID 17042624 DOI: 10.1063/1.2354500  0.695
2006 Small YA, Guallar V, Soudackov AV, Hammes-Schiffer S. Hydrogen bonding pathways in human dihydroorotate dehydrogenase. The Journal of Physical Chemistry. B. 110: 19704-10. PMID 17004840 DOI: 10.1021/Jp065034T  0.816
2006 Swalina C, Pak MV, Chakraborty A, Hammes-Schiffer S. Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework. The Journal of Physical Chemistry. A. 110: 9983-7. PMID 16913669 DOI: 10.1021/Jp0634297  0.85
2006 Hammes-Schiffer S, Watney JB. Hydride transfer catalysed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: coupled motions and distal mutations. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 361: 1365-73. PMID 16873124 DOI: 10.1098/Rstb.2006.1869  0.835
2006 Kim SY, Hammes-Schiffer S. Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath. The Journal of Chemical Physics. 124: 244102. PMID 16821968 DOI: 10.1063/1.2206175  0.464
2006 Hammes-Schiffer S, Benkovic SJ. Relating protein motion to catalysis. Annual Review of Biochemistry. 75: 519-41. PMID 16756501 DOI: 10.1146/Annurev.Biochem.75.103004.142800  0.343
2006 Watney JB, Hammes-Schiffer S. Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase. The Journal of Physical Chemistry. B. 110: 10130-8. PMID 16706474 DOI: 10.1021/Jp0605956  0.822
2006 Benkovic SJ, Hammes-Schiffer S. Biochemistry. Enzyme motions inside and out. Science (New York, N.Y.). 312: 208-9. PMID 16614206 DOI: 10.1126/Science.1127654  0.354
2006 Hammes-Schiffer S. Hydrogen tunneling and protein motion in enzyme reactions. Accounts of Chemical Research. 39: 93-100. PMID 16489728 DOI: 10.1021/Ar040199A  0.483
2006 Sergi A, Watney JB, Wong KF, Hammes-Schiffer S. Freezing a single distal motion in dihydrofolate reductase. The Journal of Physical Chemistry. B. 110: 2435-41. PMID 16471835 DOI: 10.1021/Jp056939U  0.82
2006 Watney JB, Soudackov AV, Wong KF, Hammes-Schiffer S. Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme Chemical Physics Letters. 418: 268-271. DOI: 10.1016/J.Cplett.2005.10.129  0.824
2005 Hatcher E, Soudackov A, Hammes-Schiffer S. 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. 109: 18565-74. PMID 16853391 DOI: 10.1021/Jp052909F  0.819
2005 Swalina C, Hammes-Schiffer S. Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer. The Journal of Physical Chemistry. A. 109: 10410-7. PMID 16833338 DOI: 10.1021/Jp053552I  0.816
2005 Skone JH, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital nonorthogonal configuration interaction approach. The Journal of Chemical Physics. 123: 134108. PMID 16223276 DOI: 10.1063/1.2039727  0.494
2005 Reyes A, Pak MV, Hammes-Schiffer S. Investigation of isotope effects with the nuclear-electronic orbital approach. The Journal of Chemical Physics. 123: 64104. PMID 16122297 DOI: 10.1063/1.1990116  0.65
2005 Swalina C, Pak MV, Hammes-Schiffer S. Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems. The Journal of Chemical Physics. 123: 014303. PMID 16035831 DOI: 10.1063/1.1940634  0.833
2005 Wong KF, Selzer T, Benkovic SJ, Hammes-Schiffer S. Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase. Proceedings of the National Academy of Sciences of the United States of America. 102: 6807-12. PMID 15811945 DOI: 10.1073/Pnas.0408343102  0.408
2005 Soudackov A, Hatcher E, Hammes-Schiffer S. Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions. The Journal of Chemical Physics. 122: 14505. PMID 15638672 DOI: 10.1063/1.1814635  0.828
2005 Swalina C, Pak MV, Hammes-Schiffer S. Alternative formulation of many-body perturbation theory for electron-proton correlation Chemical Physics Letters. 404: 394-399. DOI: 10.1016/J.Cplett.2005.01.115  0.828
2005 Hatcher E, Soudackov A, Hammes-Schiffer S. Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions Chemical Physics. 319: 93-100. DOI: 10.1016/J.Chemphys.2005.05.043  0.828
2004 Hatcher E, Soudackov AV, Hammes-Schiffer S. Proton-coupled electron transfer in soybean lipoxygenase. Journal of the American Chemical Society. 126: 5763-75. PMID 15125669 DOI: 10.1021/Ja039606O  0.839
2004 Hammes-Schiffer S, Iordanova N. Theoretical studies of proton-coupled electron transfer reactions. Biochimica Et Biophysica Acta. 1655: 29-36. PMID 15100013 DOI: 10.1016/J.Bbabio.2003.07.009  0.817
2004 Hammes-Schiffer S. Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase. Current Opinion in Structural Biology. 14: 192-201. PMID 15093834 DOI: 10.1016/J.Sbi.2004.03.008  0.484
2004 Pak MV, Hammes-Schiffer S. Electron-proton correlation for hydrogen tunneling systems. Physical Review Letters. 92: 103002. PMID 15089203 DOI: 10.1103/Physrevlett.92.103002  0.458
2004 Wong KF, Watney JB, Hammes-Schiffer S. Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase Journal of Physical Chemistry B. 108: 12231-12241. DOI: 10.1021/Jp048565V  0.831
2004 Pak MV, Swalina C, Webb SP, Hammes-Schiffer S. Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions Chemical Physics. 304: 227-236. DOI: 10.1016/J.Chemphys.2004.06.009  0.842
2003 Carra C, Iordanova N, Hammes-Schiffer S. Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II. Journal of the American Chemical Society. 125: 10429-36. PMID 12926968 DOI: 10.1021/Ja035588Z  0.813
2003 Watney JB, Agarwal PK, Hammes-Schiffer S. Effect of mutation on enzyme motion in dihydrofolate reductase. Journal of the American Chemical Society. 125: 3745-50. PMID 12656604 DOI: 10.1021/Ja028487U  0.803
2003 Kim SY, Hammes-Schiffer S. Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions Journal of Chemical Physics. 119: 4389-4398. DOI: 10.1063/1.1592509  0.409
2003 Iordanov T, Hammes-Schiffer S. Vibrational analysis for the nuclear-electronic orbital method Journal of Chemical Physics. 118: 9489-9496. DOI: 10.1063/1.1569913  0.824
2002 Hammes-Schiffer S. Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 33-42. PMID 12465474 DOI: 10.1002/1439-7641(20020118)3:1<33::Aid-Cphc33>3.0.Co;2-6  0.514
2002 Hammes-Schiffer S. Impact of enzyme motion on activity. Biochemistry. 41: 13335-43. PMID 12416977 DOI: 10.1021/Bi0267137  0.348
2002 Iordanova N, Hammes-Schiffer S. Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes. Journal of the American Chemical Society. 124: 4848-56. PMID 11971735 DOI: 10.1021/Ja017633D  0.816
2002 Agarwal PK, Billeter SR, Rajagopalan PT, Benkovic SJ, Hammes-Schiffer S. Network of coupled promoting motions in enzyme catalysis. Proceedings of the National Academy of Sciences of the United States of America. 99: 2794-9. PMID 11867722 DOI: 10.1073/Pnas.052005999  0.54
2002 Webb SP, Iordanov T, Hammes-Schiffer S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations Journal of Chemical Physics. 117: 4106-4118. DOI: 10.1063/1.1494980  0.834
2002 Carra C, Iordanova N, Hammes-Schiffer S. Proton-coupled electron transfer in DNA-acrylamide complexes Journal of Physical Chemistry B. 106: 8415-8421. DOI: 10.1021/Jp0209392  0.844
2002 Agarwal PK, Billeter SR, Hammes-Schiffer S. Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis Journal of Physical Chemistry B. 106: 3283-3293. DOI: 10.1021/Jp020190V  0.622
2001 Billeter SR, Webb SP, Agarwal PK, Iordanov T, Hammes-Schiffer S. Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. Journal of the American Chemical Society. 123: 11262-72. PMID 11697969 DOI: 10.1021/Ja011384B  0.833
2001 Iordanova N, Decornez H, Hammes-Schiffer S. Theoretical study of electron, proton, and proton-coupled electron transfer in iron bi-imidazoline complexes. Journal of the American Chemical Society. 123: 3723-33. PMID 11457104 DOI: 10.1021/Ja0100524  0.842
2001 Hammes-Schiffer S. Theoretical perspectives on proton-coupled electron transfer reactions. Accounts of Chemical Research. 34: 273-81. PMID 11308301 DOI: 10.1021/Ar9901117  0.547
2001 Hammes-Schiffer S, Billeter SR. Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins International Reviews in Physical Chemistry. 20: 591-616. DOI: 10.1080/01442350110067402  0.481
2001 Rostov I, Hammes-Schiffer S. Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces Journal of Chemical Physics. 115: 285-296. DOI: 10.1063/1.1376143  0.517
2001 Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes Journal of Chemical Physics. 114: 6925-6936. DOI: 10.1063/1.1356441  0.835
2001 Kobrak MN, Hammes-Schiffer S. Molecular dynamics simulation of proton-coupled electron transfer in solution Journal of Physical Chemistry B. 105: 10435-10445. DOI: 10.1021/Jp012102X  0.512
2001 Iordanov T, Billeter SR, Webb SP, Hammes-Schiffer S. Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions Chemical Physics Letters. 338: 389-397. DOI: 10.1016/S0009-2614(01)00298-6  0.8
2000 Soudackov A, Hammes-Schiffer S. Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution Journal of Chemical Physics. 113: 2385-2396. DOI: 10.1063/1.482053  0.747
2000 Webb SP, Hammes-Schiffer S. Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions Journal of Chemical Physics. 113: 5214-5227. DOI: 10.1063/1.1289528  0.699
2000 Decernez H, Hammes-Schiffer S. Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects Journal of Physical Chemistry A. 104: 9370-9384. DOI: 10.1021/Jp001967S  0.529
2000 Webb SP, Agarwal PK, Hammes-Schiffer S. Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase Journal of Physical Chemistry B. 104: 8884-8894. DOI: 10.1021/Jp001635N  0.774
2000 Hu H, Kobrak MN, Xu C, Hammes-Schiffer S. Reaction path hamiltonian analysis of dynamical solvent effects for a claisen rearrangement and a diels-alder reaction Journal of Physical Chemistry A. 104: 8058-8066. DOI: 10.1021/Jp000449E  0.386
2000 Agarwal PK, Webb SP, Hammes-Schiffer S. Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase Journal of the American Chemical Society. 122: 4803-4812. DOI: 10.1021/Ja994456W  0.729
1999 Soudackov A, Hammes-Schiffer S. Multistate continuum theory for multiple charge transfer reactions in solution The Journal of Chemical Physics. 111: 4672-4687. DOI: 10.1063/1.479229  0.716
1999 Fang J, Hammes-Schiffer S. Comparison of surface hopping and mean field approaches for model proton transfer reactions The Journal of Chemical Physics. 110: 11166-11175. DOI: 10.1063/1.479058  0.42
1999 Fang J, Hammes-Schiffer S. Improvement of the Internal Consistency in Trajectory Surface Hopping The Journal of Physical Chemistry A. 103: 9399-9407. DOI: 10.1021/Jp991602B  0.355
1999 Decornez H, Drukker K, Hammes-Schiffer S. Solvation and Hydrogen-Bonding Effects on Proton Wires The Journal of Physical Chemistry A. 103: 2891-2898. DOI: 10.1021/Jp984775U  0.818
1999 Soudackov A, Hammes-Schiffer S. Theoretical Study of Photoinduced Proton-Coupled Electron Transfer through Asymmetric Salt Bridges Journal of the American Chemical Society. 121: 10598-10607. DOI: 10.1021/Ja992380Y  0.76
1999 Soudackov AV, Hammes-Schiffer S. Removal of the double adiabatic approximation for proton-coupled electron transfer reactions in solution Chemical Physics Letters. 299: 503-510. DOI: 10.1016/S0009-2614(98)01347-5  0.734
1999 Decornez H, Hammes-Schiffer S. Effects of Model Protein Environments on the Dynamics of Proton Wires Israel Journal of Chemistry. 39: 397-407. DOI: 10.1002/Ijch.199900045  0.816
1998 Fang J, Hammes-Schiffer S. Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. II. Numerical tests The Journal of Chemical Physics. 109: 7051-7063. DOI: 10.1063/1.477388  0.342
1998 Fang J, Hammes-Schiffer S. Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. I. Theory The Journal of Chemical Physics. 108: 7085-7099. DOI: 10.1063/1.476126  0.346
1998 Drukker K, de Leeuw SW, Hammes-Schiffer S. Proton transport along water chains in an electric field The Journal of Chemical Physics. 108: 6799-6808. DOI: 10.1063/1.476095  0.336
1998 Hammes-Schiffer S. Quantum dynamics of multiple modes for reactions in complex systems Faraday Discussions. 110: 391-406. DOI: 10.1039/A801120F  0.387
1998 Hammes-Schiffer S. Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions The Journal of Physical Chemistry A. 102: 10443-10454. DOI: 10.1021/Jp983246N  0.481
1997 Fang J, Hammes-Schiffer S. Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions The Journal of Chemical Physics. 107: 8933-8939. DOI: 10.1063/1.475185  0.51
1997 Drukker K, Hammes-Schiffer S. 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 The Journal of Chemical Physics. 107: 363-374. DOI: 10.1063/1.474397  0.484
1997 Fang J, Hammes-Schiffer S. Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions The Journal of Chemical Physics. 107: 5727-5739. DOI: 10.1063/1.474333  0.533
1997 Fang J, Hammes-Schiffer S. Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems The Journal of Chemical Physics. 106: 8442-8454. DOI: 10.1063/1.473903  0.53
1997 Hurley MM, Hammes-Schiffer S. Development of a Potential Surface for Simulation of Proton and Hydride Transfer Reactions in Solution:  Application to NADH Hydride Transfer The Journal of Physical Chemistry A. 101: 3977-3989. DOI: 10.1021/Jp970269D  0.45
1997 Morelli J, Hammes-Schiffer S. Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions Chemical Physics Letters. 269: 161-170. DOI: 10.1016/S0009-2614(97)00251-0  0.412
1995 Hammes-Schiffer S, Tully JC. Vibrationally enhanced proton transfer Journal of Physical Chemistry. 99: 5793-5797. DOI: 10.1021/J100016A011  0.609
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