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Journal Articles

On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study

Editor’s PickOpen Access
J. Teuffel, G. Mukherjee, S. B. Han, M. Elstner, R. C. Wade
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 195101 (2025)
https://doi.org/10.1063/5.0248701
Published: May 2025
View articletitled, On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study
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Journal Articles

Tunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium

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Ravinder Kumar, Ravindra Venkatramani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244109 (2024)
https://doi.org/10.1063/5.0235076
Published: December 2024
View articletitled, Tunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium
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Journal Articles

PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule

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Zengkui Liu, Dominikus Brian, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064101 (2024)
https://doi.org/10.1063/5.0224524
Published: August 2024
View articletitled, PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule
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Journal Articles

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

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Thomas P. Fay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014101 (2024)
https://doi.org/10.1063/5.0218653
Published: July 2024
View articletitled, Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
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Journal Articles

Photodriven electron-transfer dynamics in a series of heteroleptic Cu(I)–anthraquinone dyads

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Brian T. Phelan, Zhu-Lin Xie, Xiaolin Liu, Xiaosong Li, Karen L. Mulfort, Lin X. Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144905 (2024)
https://doi.org/10.1063/5.0188245
Published: April 2024
View articletitled, Photodriven electron-transfer dynamics in a series of heteroleptic Cu(I)–anthraquinone dyads
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Includes: Supplementary data
Journal Articles

Exploring structure–property landscape of non-fullerene acceptors for organic solar cells

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Khantil Patel, Rudranarayan Khatua, Kalyani Patrikar, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144709 (2024)
https://doi.org/10.1063/5.0191650
Published: April 2024
View articletitled, Exploring structure–property landscape of non-fullerene acceptors for organic solar cells
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Includes: Supplementary data
Journal Articles

Time-dependent electron transfer and energy dissipation in condensed media

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Elvis F. Arguelles, Osamu Sugino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144102 (2024)
https://doi.org/10.1063/5.0196143
Published: April 2024
View articletitled, Time-dependent electron transfer and energy dissipation in condensed media
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Journal Articles

Electron transfer in a crystalline cytochrome with four hemes

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William W. Parson, Jingcheng Huang, Martin Kulke, Josh V. Vermaas, David M. Kramer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 065101 (2024)
https://doi.org/10.1063/5.0186958
Published: February 2024
View articletitled, Electron transfer in a crystalline cytochrome with four hemes
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Includes: Supplementary data
Journal Articles

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

Free
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 articletitled, Cavity-modified Fermi’s golden rule rate constants: Beyond the single mode approximation
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Journal Articles

Charge carrier dynamics in conducting polymer PEDOT using ab initio molecular dynamics simulations

Open Access
Najmeh Zahabi, Glib Baryshnikov, Mathieu Linares, Igor Zozoulenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154801 (2023)
https://doi.org/10.1063/5.0169363
Published: October 2023
View articletitled, Charge carrier dynamics in conducting polymer PEDOT using ab initio molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Floquet-engineered chiral-induced spin selectivity

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Nguyen Thanh Phuc
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054706 (2023)
https://doi.org/10.1063/5.0166058
Published: August 2023
View articletitled, Floquet-engineered chiral-induced spin selectivity
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Journal Articles

Modified Fermi’s golden rule rate expressions

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Seogjoo J. Jang, Young Min Rhee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014101 (2023)
https://doi.org/10.1063/5.0152804
Published: July 2023
View articletitled, Modified Fermi’s golden rule rate expressions
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Journal Articles

Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation

Open Access
Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244111 (2023)
https://doi.org/10.1063/5.0148941
Published: June 2023
View articletitled, Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
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Includes: Supplementary data
Journal Articles

A theory of chemical reactions in biomolecules in solution: Generalized Langevin mode analysis (GLMA)

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Fumio Hirata
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144108 (2023)
https://doi.org/10.1063/5.0143849
Published: April 2023
View articletitled, A theory of chemical reactions in biomolecules in solution: Generalized Langevin mode analysis (GLMA)
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Journal Articles

Reorganization energy in a polybromide ionic liquid measured by scanning electrochemical cell microscopy

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Moonjoo Kim, Emmanuel Batsa Tetteh, Alan Savan, Bin Xiao, Alfred Ludwig, Wolfgang Schuhmann, Taek Dong Chung
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134707 (2023)
https://doi.org/10.1063/5.0143018
Published: April 2023
View articletitled, Reorganization energy in a polybromide ionic liquid measured by scanning electrochemical cell microscopy
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Includes: Supplementary data
Journal Articles

Noise and thermodynamic uncertainty relation in “underwater” molecular junctions

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Henning Kirchberg, Abraham Nitzan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184304 (2022)
https://doi.org/10.1063/5.0125086
Published: November 2022
View articletitled, Noise and thermodynamic uncertainty relation in “underwater” molecular junctions
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Journal Articles

Conformational dynamics modulating electron transfer

Editor’s PickAvailable to Purchase
Dmitry V. Matyushov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 095102 (2022)
https://doi.org/10.1063/5.0102707
Published: September 2022
View articletitled, Conformational dynamics modulating electron transfer
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Journal Articles

Electron transfer of functionalized quinones in acetonitrile

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Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne, Guillaume Jeanmairet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094103 (2022)
https://doi.org/10.1063/5.0102238
Published: September 2022
View articletitled, Electron transfer of functionalized quinones in acetonitrile
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Journal Articles

65 years of electron transfer

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Chao-Ping Hsu, Leif Hammarström, Marshall D. Newton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 020401 (2022)
https://doi.org/10.1063/5.0102889
Published: July 2022
View articletitled, 65 years of electron transfer
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Journal Articles

Heat transport induced by electron transfer: A general temperature quantum calculation

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Bingyu Cui, Galen T. Craven, Abrahan Nitzan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194104 (2021)
https://doi.org/10.1063/5.0068303
Published: November 2021
View articletitled, Heat transport induced by electron transfer: A general temperature quantum calculation
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Includes: Supplementary data