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Journal Articles

Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics

Tao E. Li, Xiaosong Li, Sharon Hammes-Schiffer

J. Chem. Phys. 162, 144106 (2025)

https://doi.org/10.1063/5.0255984

Published: April 2025

View articletitled, Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics

Journal Articles

Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction

Scott M. Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer

J. Chem. Phys. 162, 044108 (2025)

https://doi.org/10.1063/5.0243394

Published: January 2025

View articletitled, Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction

Journal Articles

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Jianhang Xu, Ruiyi Zhou, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai

J. Chem. Phys. 161, 194109 (2024)

https://doi.org/10.1063/5.0230570

Published: November 2024

View articletitled, Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Journal Articles

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Ethan A. Perets, Daniel Konstantinovsky, Ty Santiago, Pablo E. Videla, Matthew Tremblay, Luis Velarde, Victor S. Batista, Sharon Hammes-Schiffer, Elsa C. Y. Yan

J. Chem. Phys. 161, 095104 (2024)

https://doi.org/10.1063/5.0220479

Published: September 2024

View articletitled, Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Journal Articles

Theory for proton-coupled energy transfer

Kai Cui, Sharon Hammes-Schiffer

J. Chem. Phys. 161, 034113 (2024)

https://doi.org/10.1063/5.0217546

Published: July 2024

View articletitled, Theory for proton-coupled energy transfer

Journal Articles

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Daniel Konstantinovsky, Ty Santiago, Matthew Tremblay, Garth J. Simpson, Sharon Hammes-Schiffer, Elsa C. Y. Yan

J. Chem. Phys. 160, 055102 (2024)

https://doi.org/10.1063/5.0181718

Published: February 2024

View articletitled, Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Includes: Supplementary data

Journal Articles

Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics

Tao E. Li, Sharon Hammes-Schiffer

J. Chem. Phys. 158, 114118 (2023)

https://doi.org/10.1063/5.0142007

Published: March 2023

View articletitled, Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics

Includes: Supplementary data

Journal Articles

Publisher’s Note: “Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods” [J. Chem. Phys. 157, 074104 (2022)]

Fabijan Pavošević, Sharon Hammes-Schiffer

J. Chem. Phys. 157, 139901 (2022)

https://doi.org/10.1063/5.0124697

Published: October 2022

View articletitled, Publisher’s Note: “Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods” [J. Chem. Phys. 157, 074104 (2022)]

Journal Articles

Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods

Fabijan Pavošević, Sharon Hammes-Schiffer

J. Chem. Phys. 157, 074104 (2022)

https://doi.org/10.1063/5.0106173

Published: August 2022

View articletitled, Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods

Journal Articles

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

Jianhang Xu, Ruiyi Zhou, Zhen Tao, Christopher Malbon, Volker Blum, Sharon Hammes-Schiffer, Yosuke Kanai

J. Chem. Phys. 156, 224111 (2022)

https://doi.org/10.1063/5.0088427

Published: June 2022

View articletitled, Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

Includes: Supplementary data

Journal Articles

Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

Qi Yu, Patrick E. Schneider, Sharon Hammes-Schiffer

J. Chem. Phys. 156, 114115 (2022)

https://doi.org/10.1063/5.0085344

Published: March 2022

View articletitled, Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

Includes: Supplementary data

Journal Articles

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince, III, Robert A. DiStasio, Jr., Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, III, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, III, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, Anna I. Krylov

J. Chem. Phys. 155, 084801 (2021)

https://doi.org/10.1063/5.0055522

Published: August 2021

View articletitled, Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Journal Articles

Nuclear–electronic orbital methods: Foundations and prospects

Sharon Hammes-Schiffer

J. Chem. Phys. 155, 030901 (2021)

https://doi.org/10.1063/5.0053576

Published: July 2021

View articletitled, Nuclear–electronic orbital methods: Foundations and prospects

Journal Articles

Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian

Patrick E. Schneider, Zhen Tao, Fabijan Pavošević, Evgeny Epifanovsky, Xintian Feng, Sharon Hammes-Schiffer

J. Chem. Phys. 154, 054108 (2021)

https://doi.org/10.1063/5.0033540

Published: February 2021

View articletitled, Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian

Includes: Supplementary data

Journal Articles

Nuclear–electronic orbital Ehrenfest dynamics

Luning Zhao, Andrew Wildman, Zhen Tao, Patrick Schneider, Sharon Hammes-Schiffer, Xiaosong Li

J. Chem. Phys. 153, 224111 (2020)

https://doi.org/10.1063/5.0031019

Published: December 2020

View articletitled, Nuclear–electronic orbital Ehrenfest dynamics

Includes: Supplementary data

Journal Articles

Development of nuclear basis sets for multicomponent quantum chemistry methods

Qi Yu, Fabijan Pavošević, Sharon Hammes-Schiffer

J. Chem. Phys. 152, 244123 (2020)

https://doi.org/10.1063/5.0009233

Published: June 2020

View articletitled, Development of nuclear basis sets for multicomponent quantum chemistry methods

Includes: Supplementary data

Journal Articles

Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

Alec J. Coffman, Wenjie Dou, Sharon Hammes-Schiffer, Joseph E. Subotnik

J. Chem. Phys. 152, 234108 (2020)

https://doi.org/10.1063/5.0010412

Published: June 2020

View articletitled, Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

Journal Articles

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

Zhen Tao, Yang Yang, Sharon Hammes-Schiffer

J. Chem. Phys. 151, 124102 (2019)

https://doi.org/10.1063/1.5119124

Published: September 2019

View articletitled, Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

Includes: Supplementary data

Journal Articles

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

Fabijan Pavošević, Sharon Hammes-Schiffer

J. Chem. Phys. 151, 074104 (2019)

https://doi.org/10.1063/1.5116113

Published: August 2019

View articletitled, Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

Includes: Supplementary data

Journal Articles

Enhancing the applicability of multicomponent time-dependent density functional theory

Tanner Culpitt, Yang Yang, Fabijan Pavošević, Zhen Tao, Sharon Hammes-Schiffer

J. Chem. Phys. 150, 201101 (2019)

https://doi.org/10.1063/1.5099093

Published: May 2019

View articletitled, Enhancing the applicability of multicomponent time-dependent density functional theory

Includes: Supplementary data

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Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics

Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Theory for proton-coupled energy transfer

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics

Publisher’s Note: “Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods” [J. Chem. Phys. 157, 074104 (2022)]

Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Nuclear–electronic orbital methods: Foundations and prospects

Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian

Nuclear–electronic orbital Ehrenfest dynamics

Development of nuclear basis sets for multicomponent quantum chemistry methods

Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

Enhancing the applicability of multicomponent time-dependent density functional theory

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