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Journal Articles

Higher-order effects and validity of the point-dipole approximation for conjugated extended molecular emitters near plasmonic nanostructures

Mhamad Hantro, Bjorn Maes, Gilles Rosolen, Colin Van Dyck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034303 (2025)
https://doi.org/10.1063/5.0242123
Published: January 2025
View article titled, Higher-order effects and validity of the point-dipole approximation for conjugated extended molecular emitters near plasmonic nanostructures
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Journal Articles

Vibrational strong coupling of organic molecules embedded within graphene plasmon nanocavities facilitated by perfect absorbers

Zhiyong Wu, Baiquan Liu, Shaolin Liao, Zhengji Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234703 (2024)
https://doi.org/10.1063/5.0238572
Published: December 2024
View article titled, Vibrational strong coupling of organic molecules embedded within graphene plasmon nanocavities facilitated by perfect absorbers
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Journal Articles

The formation of exciplex and triplet–triplet transfer in organic room temperature phosphorescent guest–host materials

Zhi Zi, Zhihao Yu, Jianxin Guan, Junrong Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194702 (2024)
https://doi.org/10.1063/5.0214240
Published: November 2024
View article titled, The formation of exciplex and triplet–triplet transfer in organic room temperature phosphorescent guest–host materials
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Journal Articles

Generalized nonequilibrium Fermi’s golden rule and its semiclassical approximations for electronic transitions between multiple states

Xiang Sun, Xiaofang Zhang, Zengkui Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034108 (2024)
https://doi.org/10.1063/5.0185076
Published: January 2024
View article titled, Generalized nonequilibrium Fermi’s golden rule and its semiclassical approximations for electronic transitions between multiple states
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Includes: Supplementary data
Journal Articles

Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

Atul C. Thakur, Richard C. Remsing
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024502 (2024)
https://doi.org/10.1063/5.0179161
Published: January 2024
View article titled, Nuclear quantum effects in the acetylene:ammonia plastic co-crystal
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Journal Articles

Strong coupling in mechanically flexible free-standing organic membranes

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Kyriacos Georgiou, Modestos Athanasiou, Rahul Jayaprakash, David G. Lidzey, Grigorios Itskos, Andreas Othonos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234303 (2023)
https://doi.org/10.1063/5.0178144
Published: December 2023
View article titled, Strong coupling in mechanically flexible free-standing organic membranes
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Includes: Supplementary data
Journal Articles

Ar cluster bombardment of phenylalanine deposited on graphene—Effect of kinetic energy and projectile size

Soukaina Louerdi, Sviatoslav Hrabar, Taoufiq Mouhib, Michał Kański, Zbigniew Postawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204705 (2023)
https://doi.org/10.1063/5.0169830
Published: November 2023
View article titled, Ar cluster bombardment of phenylalanine deposited on graphene—Effect of kinetic energy and projectile size
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Journal Articles

Electron spin polarization in supramolecular polymers with complex pathways

Kyeong-Im Hong, Abhinandan Kumar, Ana M. Garcia, Subrata Majumder, Amparo Ruiz-Carretero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114903 (2023)
https://doi.org/10.1063/5.0164825
Published: September 2023
View article titled, Electron spin polarization in supramolecular polymers with complex pathways
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Includes: Supplementary data
Journal Articles

Theory of singlet fission in carotenoid dimers

William Barford, Cameron A. Chambers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084116 (2023)
https://doi.org/10.1063/5.0155476
Published: August 2023
View article titled, Theory of singlet fission in carotenoid dimers
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Journal Articles

Exciton diffusion in amorphous organic semiconductors: Reducing simulation overheads with machine learning

Chayanit Wechwithayakhlung, Geoffrey R. Weal, Yu Kaneko, Paul A. Hume, Justin M. Hodgkiss, Daniel M. Packwood
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204106 (2023)
https://doi.org/10.1063/5.0144573
Published: May 2023
View article titled, Exciton diffusion in amorphous organic semiconductors: Reducing simulation overheads with machine learning
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Includes: Supplementary data
Journal Articles

Magneto-responsive optics in a chiral crystal with thermally triggered reversible phase transitions between chiral space groups

Yuying Yang, Xiangqian Lu, Xianfeng Dong, Wei Qin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134702 (2023)
https://doi.org/10.1063/5.0141641
Published: April 2023
View article titled, Magneto-responsive optics in a chiral crystal with thermally triggered reversible phase transitions between chiral space groups
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Includes: Supplementary data
Journal Articles

Efficiently predicting directional carrier mobilities in organic materials with the Boltzmann transport equation

Zachary J. Knepp, Gabriel B. Masso, Lisa A. Fredin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064704 (2023)
https://doi.org/10.1063/5.0128125
Published: February 2023
View article titled, Efficiently predicting directional carrier mobilities in organic materials with the Boltzmann transport equation
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Journal Articles

Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery

Lei Shi, Xiaoyu Xie, Alessandro Troisi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 134106 (2022)
https://doi.org/10.1063/5.0102857
Published: October 2022
View article titled, Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery
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Includes: Supplementary data
Journal Articles

Generating reaction trees with cascaded variational autoencoders

Dai Hai Nguyen, Koji Tsuda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044117 (2022)
https://doi.org/10.1063/5.0076749
Published: January 2022
View article titled, Generating reaction trees with cascaded variational autoencoders
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Includes: Supplementary data
Journal Articles

Energetics of the charge generation in organic donor–acceptor interfaces

Artur M. Andermann, Luis G. C. Rego
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 024104 (2022)
https://doi.org/10.1063/5.0076611
Published: January 2022
View article titled, Energetics of the charge generation in organic donor–acceptor interfaces
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Journal Articles

Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale

Scott Renken, Raj Pandya, Kyriacos Georgiou, Rahul Jayaprakash, Lizhi Gai, Zhen Shen, David G. Lidzey, Akshay Rao, Andrew J. Musser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 154701 (2021)
https://doi.org/10.1063/5.0063173
Published: October 2021
View article titled, Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale
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Includes: Supplementary data
Journal Articles

Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase

Zhubin Hu, Dominikus Brian, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124105 (2021)
https://doi.org/10.1063/5.0064763
Published: September 2021
View article titled, Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase
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Includes: Supplementary data
Journal Articles

Broadband 2DES detection of vibrational coherence in the Sx state of canthaxanthin

Nila Mohan T. M., Chase H. Leslie, Sourav Sil, Justin B. Rose, Ryan W. Tilluck, Warren F. Beck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 035103 (2021)
https://doi.org/10.1063/5.0055598
Published: July 2021
View article titled, Broadband 2DES detection of vibrational coherence in the S<sub>x</sub> state of canthaxanthin
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Includes: Supplementary data
Journal Articles

Three-state harmonic models for photoinduced charge transfer

Dominikus Brian, Zengkui Liu, Barry D. Dunietz, Eitan Geva, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174105 (2021)
https://doi.org/10.1063/5.0050289
Published: May 2021
View article titled, Three-state harmonic models for photoinduced charge transfer
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Includes: Supplementary data
Journal Articles

Multi-layer Gaussian-based multi-configuration time-dependent Hartree (ML-GMCTDH) simulations of ultrafast charge separation in a donor–acceptor complex

Francesco Di Maiolo, Graham A. Worth, Irene Burghardt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 144106 (2021)
https://doi.org/10.1063/5.0046933
Published: April 2021
View article titled, Multi-layer Gaussian-based multi-configuration time-dependent Hartree (ML-GMCTDH) simulations of ultrafast charge separation in a donor–acceptor complex
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Includes: Supplementary data