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Journal Articles

Theory for proton-coupled energy transfer

Kai Cui, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034113 (2024)
https://doi.org/10.1063/5.0217546
Published: July 2024
View article titled, Theory for proton-coupled energy transfer
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Journal Articles

Cavity-modified Fermi’s golden rule rate constants: Beyond the single mode approximation

Maximlian A. C. Saller, Yifan Lai, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 151105 (2023)
https://doi.org/10.1063/5.0172265
Published: October 2023
View article titled, Cavity-modified Fermi’s golden rule rate constants: Beyond the single mode approximation
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Journal Articles

Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations

Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174105 (2023)
https://doi.org/10.1063/5.0147218
Published: May 2023
View article titled, Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
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Includes: Supplementary data
Journal Articles

Real-time electronic energy current and quantum energy flux in molecules

Kazuo Takatsuka, Yasuki Arasaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244108 (2022)
https://doi.org/10.1063/5.0131200
Published: December 2022
View article titled, Real-time electronic energy current and quantum energy flux in molecules
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Journal Articles

Impedance response of electrochemical interfaces. III. Fingerprints of couplings between interfacial electron transfer reaction and electrolyte-phase ion transport

Chen Kun Li, Jianbo Zhang, Jun Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184704 (2022)
https://doi.org/10.1063/5.0119592
Published: November 2022
View article titled, Impedance response of electrochemical interfaces. III. Fingerprints of couplings between interfacial electron transfer reaction and electrolyte-phase ion transport
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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114115 (2022)
https://doi.org/10.1063/5.0085344
Published: March 2022
View article titled, Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths
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Includes: Supplementary data
Journal Articles

Hydration-controlled excited-state relaxation in protonated dopamine studied by cryogenic ion spectroscopy

Editor’s Pick
Keisuke Hirata, Ken-ichi Kasai, Gilles Grégoire, Shun-ichi Ishiuchi, Masaaki Fujii
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 151101 (2021)
https://doi.org/10.1063/5.0066919
Published: October 2021
View article titled, Hydration-controlled excited-state relaxation in protonated dopamine studied by cryogenic ion spectroscopy
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Includes: Supplementary data
Journal Articles

Impacts of mutations on dynamic allostery of adenylate kinase

Haoyu Song, Yanee Wutthinitikornkit, Xiaozhou Zhou, Jingyuan Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 035101 (2021)
https://doi.org/10.1063/5.0053715
Published: July 2021
View article titled, Impacts of mutations on dynamic allostery of adenylate kinase
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Includes: Supplementary data
Journal Articles

Near-resonant effects in the quantum dynamics of the H + H 2 +   →   H 2 + H+ charge transfer reaction and isotopic variants

Cristina Sanz-Sanz, Alfredo Aguado, Octavio Roncero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104104 (2021)
https://doi.org/10.1063/5.0044320
Published: March 2021
View article titled, Near-resonant effects in the quantum dynamics of the H + H 2 +   →   H 2 + H<sup>+</sup> charge transfer reaction and isotopic variants
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Journal Articles

Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory

Tsuyoshi Yamaguchi, Norio Yoshida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 044504 (2021)
https://doi.org/10.1063/5.0036289
Published: January 2021
View article titled, Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory
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Includes: Supplementary data
Journal Articles

Electron transfer pathways from quantum dynamics simulations

F. N. Pedron, F. Issoglio, D. A. Estrin, D. A. Scherlis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 225102 (2020)
https://doi.org/10.1063/5.0023577
Published: December 2020
View article titled, Electron transfer pathways from quantum dynamics simulations
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Includes: Supplementary data
Journal Articles

On the role of non-diagonal system–environment interactions in bridge-mediated electron transfer

Nirmalendu Acharyya, Roman Ovcharenko, Benjamin P. Fingerhut
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 185101 (2020)
https://doi.org/10.1063/5.0027976
Published: November 2020
View article titled, On the role of non-diagonal system–environment interactions in bridge-mediated electron transfer
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Includes: Supplementary data
Journal Articles

Solvent influence on non-adiabatic interfacial electron transfer at conductive oxide electrolyte interfaces

Bruno M. Aramburu-Trošelj, Rachel E. Bangle, Gerald J. Meyer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134702 (2020)
https://doi.org/10.1063/5.0023766
Published: October 2020
View article titled, Solvent influence on non-adiabatic interfacial electron transfer at conductive oxide electrolyte interfaces
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Includes: Supplementary data
Journal Articles

Investigation of the low-energy stereodynamics in the Ne(3P2) + N2, CO reactions

Junwen Zou, Andreas Osterwalder
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 104306 (2020)
https://doi.org/10.1063/5.0022053
Published: September 2020
View article titled, Investigation of the low-energy stereodynamics in the Ne(<sup>3</sup>P<sub>2</sub>) + N<sub>2</sub>, CO reactions
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Journal Articles

Driving force dependence of inner-sphere electron transfer for the reduction of CO2 on a gold electrode

Benjamin A. Zhang, Cyrille Costentin, Daniel G. Nocera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 094701 (2020)
https://doi.org/10.1063/5.0016298
Published: September 2020
View article titled, Driving force dependence of inner-sphere electron transfer for the reduction of CO<sub>2</sub> on a gold electrode
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Includes: Supplementary data
Journal Articles

Proton tunneling in a two-dimensional potential energy surface with a non-linear system–bath interaction: Thermal suppression of reaction rate

Jiaji Zhang, Raffaele Borrelli, Yoshitaka Tanimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 214114 (2020)
https://doi.org/10.1063/5.0010580
Published: June 2020
View article titled, Proton tunneling in a two-dimensional potential energy surface with a non-linear system–bath interaction: Thermal suppression of reaction rate
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Journal Articles

Tuning the stability of electrochemical interfaces by electron transfer reactions

Dimitrios Fraggedakis, Martin Z. Bazant
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184703 (2020)
https://doi.org/10.1063/5.0006833
Published: May 2020
View article titled, Tuning the stability of electrochemical interfaces by electron transfer reactions
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Journal Articles

Reversible intermolecular-coupled-intramolecular (RICI) proton transfer occurring on the reaction-radius a of 2-naphthol-6,8-disulfonate photoacid

Ehud Pines, Dina Pines, Oren Gajst, Dan Huppert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 074205 (2020)
https://doi.org/10.1063/1.5134760
Published: February 2020
View article titled, Reversible intermolecular-coupled-intramolecular (RICI) proton transfer occurring on the reaction-radius <em>a</em> of 2-naphthol-6,8-disulfonate photoacid
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Journal Articles

Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions

Yangyi Lu, Dongping Zhong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 065102 (2020)
https://doi.org/10.1063/1.5132814
Published: February 2020
View article titled, Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions
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Includes: Supplementary data
Journal Articles

An analysis of isomorphic RPMD in the golden rule limit

Joseph E. Lawrence, David E. Manolopoulos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 244109 (2019)
https://doi.org/10.1063/1.5138913
Published: December 2019
View article titled, An analysis of isomorphic RPMD in the golden rule limit
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