Sharon Hammes-Schiffer

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 234

Top Venues

Journal of the American Chemical Society

The journal of physical chemistry letters

Journal of chemical theory and computation

The journal of physical chemistry. B

Yale University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Yale University Jan 01 2018

United States

John Gamble Kirkwood Professor of Chemistry :: Department of Chemistry

Publications

Scott M Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital Time-Dependent Configuration Interaction Method. The journal of physical chemistry letters 15 (23) (2024)
Anwesha Maitra, William R Lake, Ahmed Mohamed, Sean C Edington, Pratyusha Das, Barry C Thompson, Sharon Hammes-Schiffer, Mark A Johnson, Jahan M Dawlaty
Measuring the Electric Fields of Ions Captured in Crown Ethers. The journal of physical chemistry letters 15 (29) (2024)
William R Lake, Jinhui Meng, Jahan M Dawlaty, Tianquan Lian, Sharon Hammes-Schiffer
Electro-inductive Effects and Molecular Polarizability for Vibrational Probes on Electrode Surfaces. The journal of physical chemistry letters (2024)
Jose L Alvarez-Hernandez, Xiaowei Zhang, Kai Cui, Anthony P Deziel, Sharon Hammes-Schiffer, Nilay Hazari, Nicole Piekut, Mingjiang Zhong
Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt-porphyrin complexes. Chemical science 15 (18) (2024)
Anwesha Maitra, William R Lake, Ahmed Mohamed, Sean C Edington, Pratyusha Das, Barry C Thompson, Sharon Hammes-Schiffer, Mark A Johnson, Jahan M Dawlaty
Measuring the Electric Fields of Ions Captured in Crown Ethers. The journal of physical chemistry letters (2024)
Jiayun Zhong, Alexander V Soudackov, Sharon Hammes-Schiffer
Probing Nonadiabaticity of Proton-Coupled Electron Transfer in Ribonucleotide Reductase. The journal of physical chemistry letters 15 (6) (2024)
Eleftherios Lambros, Jonathan H Fetherolf, Sharon Hammes-Schiffer, Xiaosong Li
A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters. The journal of physical chemistry letters (2024)
Eleftherios Lambros, Jonathan H Fetherolf, Sharon Hammes-Schiffer, Xiaosong Li
A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters. The journal of physical chemistry letters 15 (15) (2024)
Astrid Nilsen-Moe, Clorice R Reinhardt, Ping Huang, Hemlata Agarwala, Rosana Lopes, Mauricio Lasagna, Starla Glover, Sharon Hammes-Schiffer, Cecilia Tommos, Leif Hammarström
Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in a de novo protein. Chemical science 15 (11) (2024)
Matthew C Kessinger, Jeremiah Xu, Kai Cui, Quentin R Loague, Alexander V Soudackov, Sharon Hammes-Schiffer, Gerald J Meyer
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 146 (3) (2024)
Jose L Alvarez-Hernandez, Xiaowei Zhang, Kai Cui, Anthony P Deziel, Sharon Hammes-Schiffer, Nilay Hazari, Nicole Piekut, Mingjiang Zhong
Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt-porphyrin complexes. Chemical science 15 (18) (2024)
Tao E Li, Eno Paenurk, Sharon Hammes-Schiffer
Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer. The journal of physical chemistry letters (2024)
Matthew C Kessinger, Jeremiah Xu, Kai Cui, Quentin R Loague, Alexander V Soudackov, Sharon Hammes-Schiffer, Gerald J Meyer
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 (2024)
Joseph A Dickinson, Sharon Hammes-Schiffer
Nonadiabatic Hydrogen Tunneling Dynamics for Multiple Proton Transfer Processes with Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory. Journal of chemical theory and computation (2024)
Astrid Nilsen-Moe, Clorice R Reinhardt, Ping Huang, Hemlata Agarwala, Rosana Lopes, Mauricio Lasagna, Starla Glover, Sharon Hammes-Schiffer, Cecilia Tommos, Leif Hammarström
Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in a de novo protein. Chemical science 15 (11) (2024)
Tao E Li, Eno Paenurk, Sharon Hammes-Schiffer
Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer. The journal of physical chemistry letters 15 (3) (2024)
Jiayun Zhong, Alexander V Soudackov, Sharon Hammes-Schiffer
Probing Nonadiabaticity of Proton-Coupled Electron Transfer in Ribonucleotide Reductase. The journal of physical chemistry letters (2024)
Qiwen Zhu, Alexander V Soudackov, Cecilia Tommos, Sharon Hammes-Schiffer
Proton-Coupled Electron Transfer upon Oxidation of Tyrosine in a De Novo Protein: Analysis of Proton Acceptor Candidates. Biochemistry (2024)
Astrid Nilsen-Moe, Clorice R Reinhardt, Ping Huang, Hemlata Agarwala, Rosana Lopes, Mauricio Lasagna, Starla Glover, Sharon Hammes-Schiffer, Cecilia Tommos, Leif Hammarström
Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in a de novo protein. Chemical science 15 (11) (2024)
Phillips Hutchison, Logan E Smith, Conor L Rooney, Hailiang Wang, Sharon Hammes-Schiffer
Proton-Coupled Electron Transfer Mechanisms for CO 2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine. Journal of the American Chemical Society 146 (29) (2024)
Jiayun Zhong, Alexander V Soudackov, Sharon Hammes-Schiffer
Probing Nonadiabaticity of Proton-Coupled Electron Transfer in Ribonucleotide Reductase. The journal of physical chemistry letters 15 (6) (2024)
Noreen E Gentry, Aiko Kurimoto, Kai Cui, Jamie L Cleron, Claire M Xiang, Sharon Hammes-Schiffer, James M Mayer
Hydrogen on Colloidal Gold Nanoparticles. Journal of the American Chemical Society (2024)
Qiwen Zhu, Alexander V Soudackov, Cecilia Tommos, Sharon Hammes-Schiffer
Proton-Coupled Electron Transfer upon Oxidation of Tyrosine in a De Novo Protein: Analysis of Proton Acceptor Candidates. Biochemistry 63 (15) (2024)
Noreen E Gentry, Aiko Kurimoto, Kai Cui, Jamie L Cleron, Claire M Xiang, Sharon Hammes-Schiffer, James M Mayer
Hydrogen on Colloidal Gold Nanoparticles. Journal of the American Chemical Society 146 (21) (2024)
Ethan A Perets, Daniel Konstantinovsky, Ty Santiago, Pablo E Videla, Matthew Tremblay, Luis Velarde, Victor S Batista, Sharon Hammes-Schiffer, Elsa C Y Yan
Beyond the "spine of hydration": Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures. The Journal of chemical physics 161 (9) (2024)
Anwesha Maitra, William R Lake, Ahmed Mohamed, Sean C Edington, Pratyusha Das, Barry C Thompson, Sharon Hammes-Schiffer, Mark A Johnson, Jahan M Dawlaty
Measuring the Electric Fields of Ions Captured in Crown Ethers. The journal of physical chemistry letters 15 (29) (2024)
Phillips Hutchison, Logan E Smith, Conor L Rooney, Hailiang Wang, Sharon Hammes-Schiffer
Proton-Coupled Electron Transfer Mechanisms for CO 2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine. Journal of the American Chemical Society (2024)
Scott M Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital Time-Dependent Configuration Interaction Method. The journal of physical chemistry letters (2024)
Benjamin J G Rousseau, Alexander V Soudackov, Robert R Tuttle, Melissa M Reynolds, Richard G Finke, Sharon Hammes-Schiffer
Computational Insights into the Mechanism of Nitric Oxide Generation from S -Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. Journal of the American Chemical Society 145 (18) (2023)
Tao E Li, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H 2 Photodissociation. Journal of the American Chemical Society (2023)
Mathew Chow, Tao E Li, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics. The journal of physical chemistry letters (2023)
Aodong Liu, Tianyuan Zhang, Sharon Hammes-Schiffer, Xiaosong Li
Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory. Journal of chemical theory and computation (2023)
Ahmed Mohamed, Sean C Edington, Maxim Secor, James R Breton, Sharon Hammes-Schiffer, Mark A Johnson
Spectroscopic Characterization of the Divalent Metal Docking Motif to Isolated Cyanobenzoate: Direct Observation of Tridentate Binding to ortho -Cyanobenzoate and Implications for the CN Response. The journal of physical chemistry. A 127 (6) (2023)
Benjamin J G Rousseau, Alexander V Soudackov, Robert R Tuttle, Melissa M Reynolds, Richard G Finke, Sharon Hammes-Schiffer
Computational Insights into the Mechanism of Nitric Oxide Generation from S -Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. Journal of the American Chemical Society 145 (18) (2023)
Jiayun Zhong, Clorice R Reinhardt, Sharon Hammes-Schiffer
Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase. Journal of the American Chemical Society (2023)
Eleftherios Lambros, Benjamin Link, Mathew Chow, Sharon Hammes-Schiffer, Xiaosong Li
Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. The journal of physical chemistry letters (2023)
Jiayun Zhong, Clorice R Reinhardt, Sharon Hammes-Schiffer
Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase. Journal of the American Chemical Society 145 (8) (2023)
Sevan Menachekanian, Matthew J Voegtle, Robert E Warburton, Sharon Hammes-Schiffer, Jahan M Dawlaty
Inductive Effect Alone Cannot Explain Lewis Adduct Formation and Dissociation at Electrode Interfaces. Journal of the American Chemical Society (2023)
Joseph A Dickinson, Qi Yu, Sharon Hammes-Schiffer
Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory for Multiple Proton Transfer Processes. The journal of physical chemistry letters (2023)
Jiayun Zhong, Clorice R Reinhardt, Sharon Hammes-Schiffer
Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase. Journal of the American Chemical Society 145 (8) (2023)
Elsa C Y Yan, Ethan A Perets, Daniel Konstantinovsky, Sharon Hammes-Schiffer
Detecting Interplay of Chirality, Water, and Interfaces for Elucidating Biological Functions. Accounts of chemical research (2023)
William R Lake, Jinhui Meng, Jahan M Dawlaty, Tianquan Lian, Sharon Hammes-Schiffer
Electro-inductive Effect Dominates Vibrational Frequency Shifts of Conjugated Probes on Gold Electrodes. Journal of the American Chemical Society (2023)
Benjamin J G Rousseau, Alexander V Soudackov, Robert R Tuttle, Melissa M Reynolds, Richard G Finke, Sharon Hammes-Schiffer
Computational Insights into the Mechanism of Nitric Oxide Generation from S -Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. Journal of the American Chemical Society 145 (18) (2023)
Benjamin J G Rousseau, Alexander V Soudackov, Robert R Tuttle, Melissa M Reynolds, Richard G Finke, Sharon Hammes-Schiffer
Computational Insights into the Mechanism of Nitric Oxide Generation from S -Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework. Journal of the American Chemical Society (2023)
Kai Cui, Alexander V Soudackov, Sharon Hammes-Schiffer
Modeling the Weak pH Dependence of Proton-Coupled Electron Transfer for Tryptophan Derivatives. The journal of physical chemistry letters (2023)
Ahmed Mohamed, Sean C Edington, Maxim Secor, James R Breton, Sharon Hammes-Schiffer, Mark A Johnson
Spectroscopic Characterization of the Divalent Metal Docking Motif to Isolated Cyanobenzoate: Direct Observation of Tridentate Binding to ortho -Cyanobenzoate and Implications for the CN Response. The journal of physical chemistry. A (2023)
Daniel Konstantinovsky, Ethan A Perets, Ty Santiago, Kristian Olesen, Zhijie Wang, Alexander V Soudackov, Elsa C Y Yan, Sharon Hammes-Schiffer
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 (2023)
Daniel Konstantinovsky, Ethan A Perets, Ty Santiago, Kristian Olesen, Zhijie Wang, Alexander V Soudackov, Elsa C Y Yan, Sharon Hammes-Schiffer
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 127 (11) (2023)
Sevan Menachekanian, Matthew J Voegtle, Robert E Warburton, Sharon Hammes-Schiffer, Jahan M Dawlaty
Inductive Effect Alone Cannot Explain Lewis Adduct Formation and Dissociation at Electrode Interfaces. Journal of the American Chemical Society 145 (10) (2023)
Tao E Li, Sharon Hammes-Schiffer
Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics. The Journal of chemical physics 158 (11) (2023)
Kai Cui, Alexander V Soudackov, Matthew C Kessinger, Jeremiah Xu, Gerald J Meyer, Sharon Hammes-Schiffer
General Kinetic Model for pH Dependence of Proton-Coupled Electron Transfer: Application to an Electrochemical Water Oxidation System. Journal of the American Chemical Society (2023)
Phillips Hutchison, Corey J Kaminsky, Yogesh Surendranath, Sharon Hammes-Schiffer
Concerted Proton-Coupled Electron Transfer to a Graphite Adsorbed Metalloporphyrin Occurs by Band to Bond Electron Redistribution. ACS central science 9 (5) (2023)
Mathew Chow, Eleftherios Lambros, Xiaosong Li, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Journal of chemical theory and computation (2023)
Daniel Konstantinovsky, Ethan A Perets, Ty Santiago, Kristian Olesen, Zhijie Wang, Alexander V Soudackov, Elsa C Y Yan, Sharon Hammes-Schiffer
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 (2023)
Eleftherios Lambros, Benjamin Link, Mathew Chow, Filippo Lipparini, Sharon Hammes-Schiffer, Xiaosong Li
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. The journal of physical chemistry. A (2023)
Daniel Konstantinovsky, Ethan A Perets, Ty Santiago, Kristian Olesen, Zhijie Wang, Alexander V Soudackov, Elsa C Y Yan, Sharon Hammes-Schiffer
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 127 (11) (2023)
Daniel Konstantinovsky, Elsa C Y Yan, Sharon Hammes-Schiffer
Characterizing Interfaces by Voronoi Tessellation. The journal of physical chemistry letters (2023)
Robert E Warburton, Alexander V Soudackov, Sharon Hammes-Schiffer
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer. Chemical reviews 122 (12) (2022)
Tao E Li, Sharon Hammes-Schiffer
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. Journal of the American Chemical Society 145 (1) (2022)
Matthew Kessinger, Alexander V Soudackov, Jenny Schneider, Rachel E Bangle, Sharon Hammes-Schiffer, Gerald J Meyer
Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst. Journal of the American Chemical Society 144 (44) (2022)
Tao E Li, Abraham Nitzan, Sharon Hammes-Schiffer, Joseph E Subotnik
Quantum Simulations of Vibrational Strong Coupling via Path Integrals. The journal of physical chemistry letters 13 (17) (2022)
Brian Koronkiewicz, Elvira R Sayfutyarova, Scott C Coste, Brandon Q Mercado, Sharon Hammes-Schiffer, James M Mayer
Structural and Thermodynamic Effects on the Kinetics of C-H Oxidation by Multisite Proton-Coupled Electron Transfer in Fluorenyl Benzoates. The Journal of organic chemistry 87 (5) (2022)
Belinda Pettersson Rimgard, Zhen Tao, Giovanny A Parada, Laura F Cotter, Sharon Hammes-Schiffer, James M Mayer, Leif Hammarström
Proton-coupled energy transfer in molecular triads. Science (New York, N.Y.) 377 (6607) (2022)
Jiayun Zhong, Clorice R Reinhardt, Sharon Hammes-Schiffer
Role of Water in Proton-Coupled Electron Transfer between Tyrosine and Cysteine in Ribonucleotide Reductase. Journal of the American Chemical Society 144 (16) (2022)
Phillips Hutchison, Robert E Warburton, Yogesh Surendranath, Sharon Hammes-Schiffer
Correlation between Electronic Descriptor and Proton-Coupled Electron Transfer Thermodynamics in Doped Graphite-Conjugated Catalysts. The journal of physical chemistry letters 13 (48) (2022)
Sharon Hammes-Schiffer
Theoretical perspectives on non-Born-Oppenheimer effects in chemistry. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 380 (2223) (2022)
Qi Yu, Sharon Hammes-Schiffer
Multidimensional Quantum Dynamical Simulation of Infrared Spectra under Polaritonic Vibrational Strong Coupling. The journal of physical chemistry letters 13 (48) (2022)
Jonathan H Fetherolf, Fabijan Pavošević, Zhen Tao, Sharon Hammes-Schiffer
Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters. The journal of physical chemistry letters 13 (24) (2022)
Qi Yu, Saswata Roy, Sharon Hammes-Schiffer
Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory. Journal of chemical theory and computation (2022)
Andrew Wildman, Zhen Tao, Luning Zhao, Sharon Hammes-Schiffer, Xiaosong Li
Correction to "Solvated Nuclear-Electronic Orbital Structure and Dynamics". Journal of chemical theory and computation 19 (1) (2022)
Clorice R Reinhardt, Daniel Konstantinovsky, Alexander V Soudackov, Sharon Hammes-Schiffer
Kinetic model for reversible radical transfer in ribonucleotide reductase. Proceedings of the National Academy of Sciences of the United States of America 119 (25) (2022)
Phillips Hutchison, Peter S Rice, Robert E Warburton, Simone Raugei, Sharon Hammes-Schiffer
Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials. Journal of the American Chemical Society 144 (36) (2022)
Yao Yang, Cheyenne R Peltier, Rui Zeng, Roberto Schimmenti, Qihao Li, Xin Huang, Zhifei Yan, Georgia Potsi, Ryan Selhorst, Xinyao Lu, Weixuan Xu, Mariel Tader, Alexander V Soudackov, Hanguang Zhang, Mihail Krumov, Ellen Murray, Pengtao Xu, Jeremy Hitt, Linxi Xu, Hsin-Yu Ko, Brian G Ernst, Colin Bundschu, Aileen Luo, Danielle Markovich, Meixue Hu, Cheng He, Hongsen Wang, Jiye Fang, Robert A DiStasio, Lena F Kourkoutis, Andrej Singer, Kevin J T Noonan, Qihao Li, Lin Zhuang, Bryan S Pivovar, Piotr Zelenay, Enrique Herrero, Juan M Feliu, Jin Suntivich, Emmanuel P Giannelis, Sharon Hammes-Schiffer, Tomás Arias, Manos Mavrikakis, Thomas E Mallouk, Joel D Brock, David A Muller, Francis J DiSalvo, Geoffrey W Coates, Hector D Abruna
Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies. Chemical reviews 122 (6) (2022)
Aodong Liu, Mathew Chow, Andrew Wildman, Michael J Frisch, Sharon Hammes-Schiffer, Xiaosong Li
Simultaneous Optimization of Nuclear-Electronic Orbitals. The journal of physical chemistry. A 126 (39) (2022)
Tao E Li, Sharon Hammes-Schiffer
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. Journal of the American Chemical Society 145 (1) (2022)
Yao Yang, Rishi G Agarwal, Phillips Hutchison, Rubén Rizo, Alexander V Soudackov, Xinyao Lu, Enrique Herrero, Juan M Feliu, Sharon Hammes-Schiffer, James M Mayer, Hector D Abruna
Inverse kinetic isotope effects in the oxygen reduction reaction at platinum single crystals. Nature chemistry (2022)
Daniel Konstantinovsky, Ethan A Perets, Ty Santiago, Luis Velarde, Sharon Hammes-Schiffer, Elsa C Y Yan
Detecting the First Hydration Shell Structure around Biomolecules at Interfaces. ACS central science 8 (10) (2022)
Tao E Li, Sharon Hammes-Schiffer
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. Journal of the American Chemical Society (2022)
Emmanuel Odella, Maxim Secor, Edgar A Reyes Cruz, Walter D Guerra, María Noel Urrutia, Paul A Liddell, Thomas A Moore, Gary F Moore, Sharon Hammes-Schiffer, Ana L Moore
Managing the Redox Potential of PCET in Grotthuss-Type Proton Wires. Journal of the American Chemical Society 144 (34) (2022)
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio, Johannes Flick
Cavity-Modulated Proton Transfer Reactions. Journal of the American Chemical Society 144 (11) (2022)
Andrew Wildman, Zhen Tao, Luning Zhao, Sharon Hammes-Schiffer, Xiaosong Li
Solvated Nuclear-Electronic Orbital Structure and Dynamics. Journal of chemical theory and computation 18 (3) (2022)
Tao E Li, Sharon Hammes-Schiffer
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics. Journal of the American Chemical Society 145 (1) (2022)
Tao E Li, Zhen Tao, Sharon Hammes-Schiffer
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings. Journal of chemical theory and computation 18 (5) (2022)
Sharon Hammes-Schiffer
Virtual Issue on Proton Transfer. The journal of physical chemistry. B 125 (15) (2021)
Angela M Barragan, Alexander V Soudackov, Zaida Luthey-Schulten, Sharon Hammes-Schiffer, Klaus Schulten, Ilia A Solov'yov
Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex. Journal of the American Chemical Society 143 (2) (2021)
Zhen Tao, Saswata Roy, Patrick E Schneider, Fabijan Pavošević, Sharon Hammes-Schiffer
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 17 (8) (2021)
Luning Zhao, Andrew Wildman, Fabijan Pavošević, John C Tully, Sharon Hammes-Schiffer, Xiaosong Li
Correction to "Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics". The journal of physical chemistry letters 12 (19) (2021)
Daniel Konstantinovsky, Ethan A Perets, Elsa C Y Yan, Sharon Hammes-Schiffer
Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings. The journal of physical chemistry. B 125 (43) (2021)
Robert E Warburton, James M Mayer, Sharon Hammes-Schiffer
Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. The journal of physical chemistry letters 12 (40) (2021)
Emmanuel Odella, Maxim Secor, Mackenna Elliott, Thomas L Groy, Thomas A Moore, Sharon Hammes-Schiffer, Ana L Moore
Multi PCET in symmetrically substituted benzimidazoles. Chemical science 12 (38) (2021)
Maxim Secor, Alexander V Soudackov, Sharon Hammes-Schiffer
Artificial Neural Networks as Propagators in Quantum Dynamics. The journal of physical chemistry letters 12 (43) (2021)
Clorice R Reinhardt, Elvira R Sayfutyarova, Jiayun Zhong, Sharon Hammes-Schiffer
Glutamate Mediates Proton-Coupled Electron Transfer Between Tyrosines 730 and 731 in Escherichia coli Ribonucleotide Reductase. Journal of the American Chemical Society 143 (16) (2021)
Andrew J Veenis, Pengfei Li, Alexander V Soudackov, Sharon Hammes-Schiffer, Philip C Bevilacqua
Investigation of the pKa of the Nucleophilic O2' of the Hairpin Ribozyme. The journal of physical chemistry. B 125 (43) (2021)
Fabijan Pavošević, Sharon Hammes-Schiffer
Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation. Journal of chemical theory and computation 17 (6) (2021)
Zhen Tao, Qi Yu, Saswata Roy, Sharon Hammes-Schiffer
Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Accounts of chemical research 54 (22) (2021)
Maxim Secor, Alexander V Soudackov, Sharon Hammes-Schiffer
Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. The journal of physical chemistry letters 12 (9) (2021)
Sohini Sarkar, Anwesha Maitra, William R Lake, Robert E Warburton, Sharon Hammes-Schiffer, Jahan M Dawlaty
Mechanistic Insights about Electrochemical Proton-Coupled Electron Transfer Derived from a Vibrational Probe. Journal of the American Chemical Society 143 (22) (2021)
Fabijan Pavošević, Zhen Tao, Sharon Hammes-Schiffer
Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons. The journal of physical chemistry letters 12 (6) (2021)
Luning Zhao, Andrew Wildman, Fabijan Pavošević, John C Tully, Sharon Hammes-Schiffer, Xiaosong Li
Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. The journal of physical chemistry letters 12 (14) (2021)
Joshua J Goings, Pengfei Li, Qiwen Zhu, Sharon Hammes-Schiffer
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 117 (43) (2020)

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Publication Activity (10 Years)

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Sharon Hammes-Schiffer