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⺠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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