Sharon Hammes-Schiffer

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Support for the American Conference on Theoretical Chemistry

Sharon Hammes-Schiffer, Coker Frederick David, Todd J. Martínez, 2017 .

Photovoltaics and bio-inspired light harvesting: general discussion.

Sharon Hammes-Schiffer, Yin Song, Michael Ashfold, 2019, Faraday discussions.

Application to large systems: general discussion.

Sharon Hammes-Schiffer, John Ellis, Georg Menzl, 2016, Faraday discussions.

New methods: general discussion.

Sharon Hammes-Schiffer, Georg Menzl, Christoph Dellago, 2016, Faraday discussions.

Confronting Racism in Chemistry Journals

Sharon Hammes-Schiffer, Sébastien Lecommandoux, Joan-Emma Shea, 2020, J. Chem. Inf. Model..

New Materials Design

Sharon Hammes-Schiffer, Mark S. Gordon, Ruth Pachter, 2001, International Conference on Computational Science.

Automatic differentiation for coupled cluster methods

Sharon Hammes-Schiffer, Fabijan Pavovsevi'c, S. Hammes‐Schiffer, 2020, 2011.11690.

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis

Sharon Hammes-Schiffer, Giulia Galli, G. Galli, 2021, Nature Energy.

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

Sharon Hammes-Schiffer, Karen Drukker, K. Drukker, 1997 .

Dynamics in Enzyme Catalysis

Sharon Hammes-Schiffer, J. Klinman, Judith P. Klinman, 2013 .

Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions.

Sharon Hammes-Schiffer, S. Hammes‐Schiffer, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.

Sharon Hammes-Schiffer, Qian Wang, Qian Wang, 2006, The Journal of chemical physics.

Effect of mutation on enzyme motion in dihydrofolate reductase.

Sharon Hammes-Schiffer, P. Agarwal, James B Watney, 2003, Journal of the American Chemical Society.

Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations.

Sharon Hammes-Schiffer, Dhruva K. Chakravorty, Dhruva K Chakravorty, 2010, Journal of the American Chemical Society.

Theoretical Analysis of Cobalt Hangman Porphyrins: Ligand Dearomatization and Mechanistic Implications for Hydrogen Evolution

Sharon Hammes-Schiffer, Daniel G. Nocera, D. Nocera, 2014 .

Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms.

Sharon Hammes-Schiffer, Jonathan H Skone, A. Soudackov, 2006, Journal of the American Chemical Society.

MULTICONFIGURATIONAL MOLECULAR DYNAMICS WITH QUANTUM TRANSITIONS : MULTIPLE PROTON TRANSFER REACTIONS

Sharon Hammes-Schiffer, S. Hammes‐Schiffer, 1996 .

Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism

Sharon Hammes-Schiffer, Daniel G Nocera, D. Nocera, 2015, Proceedings of the National Academy of Sciences.

Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase.

Sharon Hammes-Schiffer, Stephen J Benkovic, S. Benkovic, 2005, Proceedings of the National Academy of Sciences of the United States of America.

The advantages of the general Hartree-Fock method for future computer simulation of materials

Sharon Hammes-Schiffer, Hans C. Andersen, 1993 .

Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics

Sharon Hammes-Schiffer, S. Hammes‐Schiffer, 2011 .

Relative Binding Free Energies of Adenine and Guanine to Damaged and Undamaged DNA in Human DNA Polymerase η: Clues for Fidelity and Overall Efficiency

Sharon Hammes-Schiffer, Melek N. Ucisik, M. N. Ucisik, 2015, Journal of the American Chemical Society.

The GlcN6P cofactor plays multiple catalytic roles in the glmS ribozyme.

Sharon Hammes-Schiffer, Philip C Bevilacqua, P. Bevilacqua, 2017, Nature chemical biology.

Catalysts by Design: The Power of Theory.

Sharon Hammes-Schiffer, S. Hammes‐Schiffer, 2017, Accounts of chemical research.

Nuclear Quantum Effects and Enzyme Dynamics in Dihydrofolate Reductase Catalysis

Sharon Hammes-Schiffer, Pratul K. Agarwal, P. Agarwal, 2002 .

Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase

Sharon Hammes-Schiffer, Pratul K. Agarwal, P. Agarwal, 2000 .

Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes.

Sharon Hammes-Schiffer, Brian H Solis, S. Hammes‐Schiffer, 2011, Inorganic chemistry.

Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

Sharon Hammes-Schiffer, Andrew Sirjoosingh, Andrew Sirjoosingh, 2011, The journal of physical chemistry. A.

Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer.

Sharon Hammes-Schiffer, Benjamin Auer, Laura E. Fernandez, 2011, Journal of the American Chemical Society.

Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme–Cofactor Complex

Sharon Hammes-Schiffer, Puja Goyal, David R. Stevens, 2016, The journal of physical chemistry letters.

Quantum effects in complex systems: summarizing remarks.

Sharon Hammes-Schiffer, S. Hammes‐Schiffer, 2019, Faraday discussions.

Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations

Sharon Hammes-Schiffer, Puja Goyal, Philip C. Bevilacqua, 2014, Journal of the American Chemical Society.

Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase.

Sharon Hammes-Schiffer, Soumya Ghosh, Yi Lu, 2014, Angewandte Chemie.

Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics.

Sharon Hammes-Schiffer, Jonathan H Skone, Elizabeth Hatcher, 2008, Coordination chemistry reviews.

Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions

Sharon Hammes-Schiffer, Elizabeth Hatcher, A. Soudackov, 2005 .

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation.

Sharon Hammes-Schiffer, A. Soudackov, Michelle K. Ludlow, 2009, Journal of the American Chemical Society.

PROTON TRANSPORT ALONG WATER CHAINS IN AN ELECTRIC FIELD

Sharon Hammes-Schiffer, Karen Drukker, Simon W. de Leeuw, 1998 .

Proton-coupled electron transfer in solution, proteins, and electrochemistry.

Sharon Hammes-Schiffer, A. Soudackov, Alexander V. Soudackov, 2008, The journal of physical chemistry. B.

Hydrogen tunneling and protein motion in enzyme reactions

Sharon Hammes-Schiffer, S. Hammes-Schiffer, S. Hammes‐Schiffer, 2006, Accounts of chemical research.

Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase.

Sharon Hammes-Schiffer, James B Watney, 2006, The journal of physical chemistry. B.

Hydrogen tunneling in enzymes and biomimetic models.

Sharon Hammes-Schiffer, S. Hammes-Schiffer, Joshua P Layfield, 2014, Chemical reviews.

Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II

Sharon Hammes-Schiffer, Brian R. Cherry, Thomas A. Moore, 2017, ACS central science.

Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde.

Sharon Hammes-Schiffer, Jonathan H Skone, Anirban Hazra, 2009, The Journal of chemical physics.

Inverse Thio Effects in the Hepatitis Delta Virus Ribozyme Reveal that the Reaction Pathway Is Controlled by Metal Ion Charge Density

Sharon Hammes-Schiffer, Philip C. Bevilacqua, P. Bevilacqua, 2015, Biochemistry.

Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation

Sharon Hammes-Schiffer, Tom Alber, J. Klinman, 2014, Journal of the American Chemical Society.

Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions.

Sharon Hammes-Schiffer, Elizabeth Hatcher, A. Soudackov, 2005, The Journal of chemical physics.

Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes.

Sharon Hammes-Schiffer, Soumya Ghosh, Soumya Ghosh, 2015, The journal of physical chemistry letters.

Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution.

Sharon Hammes-Schiffer, Brian H. Solis, Brian H Solis, 2011, Journal of the American Chemical Society.

A new formulation of the Hartree-Fock-Roothaan method for electronic structure calculations on crystals

Sharon Hammes-Schiffer, H. C. Andersen, Hans C. Andersen, 1994 .