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Journal Articles

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Tsumugi Miyashita, Sheng He, Paulina Jaimes, Alexey L. Kaledin, Maria Fumanal, Tianquan Lian, Ming Lee Tang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094707 (2024)
https://doi.org/10.1063/5.0223478
Published: September 2024
View article titled, Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion
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Journal Articles

Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Dylan H. Arias, Galit Cohen, Niels H. Damrauer, Sivan Refaely-Abramson, Justin C. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 091101 (2024)
https://doi.org/10.1063/5.0222551
Published: September 2024
View article titled, Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs
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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

Bridge effect on charge transfer and energy transfer in fullerene–chromophore dyads

Yu Wang, Ke Luan, Jiahao Li, Zuochang Chen, Lin-Long Deng, Ye Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 211104 (2024)
https://doi.org/10.1063/5.0187704
Published: June 2024
View article titled, Bridge effect on charge transfer and energy transfer in fullerene–chromophore dyads
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Includes: Supplementary data
Journal Articles

Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules

Nikolay B. Siplivy, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194302 (2024)
https://doi.org/10.1063/5.0211030
Published: May 2024
View article titled, Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules
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Journal Articles

Simulation of interlayer coupling for electroactive covalent organic framework design

Tanner M. Leo, Megan Robbins, Alana Sullivan, Henry Thornes, Garrett Fitzsimmons, Alyssa Goodey, Tim Kowalczyk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184704 (2024)
https://doi.org/10.1063/5.0206246
Published: May 2024
View article titled, Simulation of interlayer coupling for electroactive covalent organic framework design
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Includes: Supplementary data
Journal Articles

From Liouville to Landauer: Electron transport and the bath assumptions made along the way

David Bialas, Ryan Jorn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184109 (2024)
https://doi.org/10.1063/5.0201430
Published: May 2024
View article titled, From Liouville to Landauer: Electron transport and the bath assumptions made along the way
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Journal Articles

Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer

Kangwei Wang, Xingyu Chen, Shaoqian Peng, Guijie Liang, Jingwen Xu, Lei Zhang, Di Wu, Jianlong Xia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164719 (2024)
https://doi.org/10.1063/5.0195384
Published: April 2024
View article titled, Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer
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Includes: Supplementary data
Journal Articles

Controlling the charge-transfer dynamics of two-level systems around avoided crossings

Agostino Migliore, Antonino Messina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084112 (2024)
https://doi.org/10.1063/5.0188749
Published: February 2024
View article titled, Controlling the charge-transfer dynamics of two-level systems around avoided crossings
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Journal Articles

Electron transfer in a crystalline cytochrome with four hemes

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 article titled, Electron transfer in a crystalline cytochrome with four hemes
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Includes: Supplementary data
Journal Articles

Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study

Yijia Qiang, Kewei Sun, Elisa Palacino-González, Kaijun Shen, B. Jayachander Rao, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054107 (2024)
https://doi.org/10.1063/5.0186583
Published: February 2024
View article titled, Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study
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Journal Articles

Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

Tatyana V. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054302 (2024)
https://doi.org/10.1063/5.0193532
Published: February 2024
View article titled, Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state
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Journal Articles

Interfacial electron transfer of perylenes: Influence of the anchor binding mode

Han Yan, Ryan Harmer, Binish Zafar, Elena Galoppini, Lars Gundlach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034706 (2024)
https://doi.org/10.1063/5.0185342
Published: January 2024
View article titled, Interfacial electron transfer of perylenes: Influence of the anchor binding mode
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Includes: Supplementary data
Journal Articles

Distilling coarse-grained representations of molecular electronic structure with continuously gated message passing

J. Charlie Maier, Chun-I Wang, Nicholas E. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024109 (2024)
https://doi.org/10.1063/5.0179253
Published: January 2024
View article titled, Distilling coarse-grained representations of molecular electronic structure with continuously gated message passing
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Includes: Supplementary data
Journal Articles

Controlling the nonadiabatic dynamics of the charge-transfer process with chirped pulses: Insights from a double-pump time-resolved fluorescence spectroscopy scheme

Jia Hao Soh, Thomas L. C. Jansen, Elisa Palacino-González
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024110 (2024)
https://doi.org/10.1063/5.0177073
Published: January 2024
View article titled, Controlling the nonadiabatic dynamics of the charge-transfer process with chirped pulses: Insights from a double-pump time-resolved fluorescence spectroscopy scheme
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Includes: Supplementary data
Journal Articles

Fantastical excited state optimized structures and where to find them

Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 171102 (2023)
https://doi.org/10.1063/5.0172015
Published: November 2023
View article titled, Fantastical excited state optimized structures and where to find them
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Includes: Supplementary data
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

Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

Editor’s Pick
J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144106 (2023)
https://doi.org/10.1063/5.0167484
Published: October 2023
View article titled, Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential
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Includes: Supplementary data
Journal Articles

Non-adiabatic dissociation dynamics of Ar⋯I2 (E, v) intermolecular vibrational levels probed using velocity-map imaging

Camille Makarem, Richard A. Loomis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104305 (2023)
https://doi.org/10.1063/5.0166512
Published: September 2023
View article titled, Non-adiabatic dissociation dynamics of Ar⋯I<sub>2</sub> (E, v) intermolecular vibrational levels probed using velocity-map imaging
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Includes: Supplementary data
Journal Articles

Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption

Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054302 (2023)
https://doi.org/10.1063/5.0161041
Published: August 2023
View article titled, Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption
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