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

242 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
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  0.84
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  0.4
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  0.32
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  0.4
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  0.84
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  0.84
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  0.32
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  0.48
2019 Ess D, Gagliardi L, Hammes-Schiffer S. Introduction: Computational Design of Catalysts from Molecules to Materials. Chemical Reviews. 119: 6507-6508. PMID 31185720 DOI: 10.1021/acs.chemrev.9b00296  0.48
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  0.4
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  0.84
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  0.72
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  0.4
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  0.4
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  0.84
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  0.84
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  0.4
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  0.4
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  0.84
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  0.84
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  0.84
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  0.4
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  0.44
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  1
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  0.64
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  0.4
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  0.84
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  0.84
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  0.8
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  1
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  1
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  0.44
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  0.44
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  1
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  0.8
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  0.48
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  1
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  1
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  0.32
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  0.8
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  0.48
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  0.84
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  1
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  1
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  0.8
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  1
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  1
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  1
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  1
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  1
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  1
2016 Hammes-Schiffer S. Editorial for Chemical Reviews. Chemical Reviews. 116: 1. PMID 26758777 DOI: 10.1021/acs.chemrev.5b00721  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Hammes-Schiffer S, Klinman J. Emerging concepts about the role of protein motion in enzyme catalysis. Accounts of Chemical Research. 48: 899. PMID 25896141 DOI: 10.1021/acs.accounts.5b00113  1
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  1
2015 Hammes-Schiffer S. Chemical Reviews provides comprehensive, authoritative, and accessible reviews of important research topics in all areas of chemistry. Introduction. Chemical Reviews. 115: 1307. PMID 25669632 DOI: 10.1021/acs.chemrev.5b00011  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.84
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  1
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  1
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  1
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  1
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  1
2014 Schwans JP, Hanoian P, Lengerich BJ, Sunden F, Gonzalez A, Tsai Y, Hammes-Schiffer S, Herschlag D. Experimental and computational mutagenesis to investigate the positioning of a general base within an enzyme active site. Biochemistry. 53: 2541-55. PMID 24597914 DOI: 10.1021/bi401671t  1
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  1
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  1
2014 Layfield JP, Hammes-Schiffer S. Hydrogen tunneling in enzymes and biomimetic models. Chemical Reviews. 114: 3466-94. PMID 24359189 DOI: 10.1021/cr400400p  1
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  1
2014 McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC. EFRC feature articles Journal of Physical Chemistry C. 118: 13329. DOI: 10.1021/jp503709n  1
2014 Schatz GC, McCoy AB, Hammes-Schiffer S, Murphy CJ. Editorial for January 2014 for JPC A/B/C Journal of Physical Chemistry A. 118: 1-3. DOI: 10.1021/jp411739e  1
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  1
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  1
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  0.6
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  1
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  1
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  1
2013 Liu CT, Hanoian P, French JB, Pringle TH, Hammes-Schiffer S, Benkovic SJ. Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans. Proceedings of the National Academy of Sciences of the United States of America. 110: 10159-64. PMID 23733948 DOI: 10.1073/pnas.1307130110  1
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  1
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  1
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  1
2013 Hammes-Schiffer S. Catalytic efficiency of enzymes: a theoretical analysis. Biochemistry. 52: 2012-20. PMID 23240765 DOI: 10.1021/bi301515j  1
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  1
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  1
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  1
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  1
2013 McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC. Editorial for january 2013 for JPC A/B/C Journal of Physical Chemistry B. 117: 1-2. DOI: 10.1021/jp311638t  1
2013 McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC. Editorial for january 2013 for JPC A/B/C Journal of Physical Chemistry A. 117: 1-2. DOI: 10.1021/jp311637k  1
2012 McCoy AB, Hammes-Schiffer S, Murphy CJ, Kamat P, Schatz GC. New Subsections for JPC A/B/C and JPC Letters. The Journal of Physical Chemistry Letters. 3: 1062. PMID 26286571 DOI: 10.1021/jz300410q  1
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  1
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  1
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  1
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  1
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  1
2012 McCoy AB, Hammes-Schiffer S, Murphy CJ, Kamat P, Schatz GC. New subsections for JPC A/B/C and JPC letters. The Journal of Physical Chemistry. A. 116: 3507. PMID 22494056 DOI: 10.1021/jp303176d  1
2012 McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC. The Journal of Physical Chemistry. Editorial for January 2012 for JPC A/B/C. The Journal of Physical Chemistry. B. 116: 1-2. PMID 22236143 DOI: 10.1021/jp2114412  1
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  1
2012 McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC. Editorial for january 2012 for JPC A/B/C Journal of Physical Chemistry A. 116: 1-2. DOI: 10.1021/jp211442h  1
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  1
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  0.56
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  0.8
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  0.84
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  1
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  1
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  1
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  1
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  1
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  1
2011 Hanoian P, Hammes-Schiffer S. Water in the active site of ketosteroid isomerase. Biochemistry. 50: 6689-700. PMID 21710970 DOI: 10.1021/bi200703y  1
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  1
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  1
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  1
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  1
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  1
2011 Boatz JA, Voth GA, Gordon MS, Sharon HS. Design of energetic ionic liquids Proceedings - 2010 Dod High Performance Computing Modernization Program Users Group Conference, Hpcmp Ugc 2010. 201-207. DOI: 10.1109/HPCMP-UGC.2010.49  0.56
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  1
2011 Schatz GC, Kamat PV, Hammes-Schiffer S, Zwier TS. Looking beyond the First Anniversary Journal of Physical Chemistry Letters. 2: 34-35. DOI: 10.1021/jz101663p  1
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  1
2011 Schatz GC, McCoy AB, Hammes-Schiffer S, Murphy CJ. Editorial: New deputy editors for the journal of physical chemistry A, B, and C Journal of Physical Chemistry C. 115: 11889-11890. DOI: 10.1021/jp204635t  1
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  1
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  1
2010 Hammes-Schiffer S. Introduction: Proton-coupled electron transfer. Chemical Reviews. 110: 6937-8. PMID 21141827 DOI: 10.1021/cr100367q  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2010 Schatz G, Kamat P, Hammes-Schiffer S, Zwier T. A new high-profile journal for cutting-edge research across physical chemistry Journal of Physical Chemistry Letters. 1: 1. DOI: 10.1021/jz9001899  1
2010 Hammes-Schiffer S. Editorial: Theoretical perspectives of DNA Journal of Physical Chemistry Letters. 1: 1906. DOI: 10.1021/jz100657p  1
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  1
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  1
2010 Hammes-Schiffer S. Proton-coupled electron transfer in solar energy conversion Acs National Meeting Book of Abstracts 1
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  1
2009 Hammarström L, Hammes-Schiffer S. Artificial photosynthesis and solar fuels. Accounts of Chemical Research. 42: 1859-60. PMID 20020780 DOI: 10.1021/ar900267k  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.84
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  1
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  1
2009 Boatz JA, Voth GA, Gordon MS, Hammes-Schiffer S. Design of energetic ionic liquids Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 175-179. DOI: 10.1109/HPCMP-UGC.2009.30  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Benkovic SJ, Hammes GG, Hammes-Schiffer S. Free-energy landscape of enzyme catalysis. Biochemistry. 47: 3317-21. PMID 18298083 DOI: 10.1021/bi800049z  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Boatz JA, Voth GA, Gordon MS, Hammes-Schiffer S. Design of energetic ionic liquids Department of Defense - Proceedings of the Hpcmp Users Group Conference 2007; High Performance Computing Modernization Program: a Bridge to Future Defense, Dod Hpcmp Ugc. 171-176. DOI: 10.1109/HPCMP-UGC.2007.25  1
2007 Benkovic SJ, Hammes-Schiffer S. Dihydrofolate Reductase: Hydrogen Tunneling and Protein Motion Hydrogen-Transfer Reactions. 4: 1439-1454. DOI: 10.1002/9783527611546.ch46  1
2007 Hammes-Schiffer S. Proton-Coupled Electron Transfer: Theoretical Formulation and Applications Hydrogen-Transfer Reactions. 2: 479-502. DOI: 10.1002/9783527611546.ch16  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2004 Vendrell O, Moreno M, Lluch JM, Hammes-Schiffer S. Molecular dynamics of excited state intramolecular proton transfer: 2-(2′-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments Journal of Physical Chemistry B. 108: 6616-6623.  1
2003 Benkovic SJ, Hammes-Schiffer S. A perspective on enzyme catalysis. Science (New York, N.Y.). 301: 1196-202. PMID 12947189 DOI: 10.1126/science.1085515  1
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  1
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  1
2003 Boatz JA, Gordon MS, Hammes-Schiffer S, Pachter R. New materials design [high energy density materials] Proceedings - 2003 User Group Conference. 11-15. DOI: 10.1109/DODUGC.2003.1253365  1
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  1
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  1
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  1
2002 Hammes-Schiffer S. Impact of enzyme motion on activity. Biochemistry. 41: 13335-43. PMID 12416977 DOI: 10.1021/bi0267137  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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.  1
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.  1
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