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Journal Articles

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes

Rami Shafei, Ai Hamano, Christophe Gourlaouen, Dimitrios Maganas, Keiko Takano, Chantal Daniel, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084102 (2023)
https://doi.org/10.1063/5.0153742
Published: August 2023
View article titled, Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes
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Includes: Supplementary data
Journal Articles

An ultrafast phototrigger of the Trp5CN–Trp motif in a β-hairpin peptide

Qin Zhang, Zhongneng Zhou, Bodan Deng, Bingyao Wang, Xiu-Wen Kang, Jinquan Chen, Bei Ding, Dongping Zhong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 201102 (2023)
https://doi.org/10.1063/5.0143384
Published: May 2023
View article titled, An ultrafast phototrigger of the Trp<sub>5CN</sub>–Trp motif in a <em>β</em>-hairpin peptide
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Includes: Supplementary data
Journal Articles

Energy-conserving coupled trajectory mixed quantum–classical dynamics

Evaristo Villaseco Arribas, Neepa T. Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 161105 (2023)
https://doi.org/10.1063/5.0149116
Published: April 2023
View article titled, Energy-conserving coupled trajectory mixed quantum–classical dynamics
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Journal Articles

Photoinduced electron transfer across the polymer-capped CsPbBr3 interface in a polar medium

Anthony Kipkorir, Xiuyu Jin, Haifeng Gao, Prashant V. Kamat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144702 (2023)
https://doi.org/10.1063/5.0143920
Published: April 2023
View article titled, Photoinduced electron transfer across the polymer-capped CsPbBr<sub>3</sub> interface in a polar medium
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Includes: Supplementary data
Journal Articles

The fatigue effects in red emissive CdSe based QLED operated around turn-on voltage

Xin Zhang, Hui Bao, Cuili Chen, Xian-gang Wu, Menglin Li, Wenyu Ji, Shuangpeng Wang, Haizheng Zhong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 131101 (2023)
https://doi.org/10.1063/5.0145471
Published: April 2023
View article titled, The fatigue effects in red emissive CdSe based QLED operated around turn-on voltage
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Includes: Supplementary data
Journal Articles

The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework

Manuel Pérez-Escribano, Joanna Jankowska, Giovanni Granucci, Daniel Escudero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124104 (2023)
https://doi.org/10.1063/5.0139516
Published: March 2023
View article titled, The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework
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Includes: Supplementary data
Journal Articles

Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior

Luyan Huang, Yongze Zhao, Zehua Huang, Xinyuan Tang, Xuefeng Liang, Lisheng Zhang, Yan He, Huifang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114701 (2023)
https://doi.org/10.1063/5.0141644
Published: March 2023
View article titled, Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior
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Includes: Supplementary data
Journal Articles

Operando time-resolved soft x-ray absorption spectroscopy for photoexcitation processes of metal complexes in solutions

Fumitoshi Kumaki, Masanari Nagasaka, Ryo Fukaya, Yasuaki Okano, Shohei Yamashita, Shunsuke Nozawa, Shin-ichi Adachi, Jun-ichi Adachi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104201 (2023)
https://doi.org/10.1063/5.0129814
Published: March 2023
View article titled, <em>Operando</em> time-resolved soft x-ray absorption spectroscopy for photoexcitation processes of metal complexes in solutions
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Includes: Supplementary data
Journal Articles

Evaluation of tight-binding DFT performance for the description of organic photochromes properties

Corentin Poidevin, Gwenhaël Duplaix-Rata, Karine Costuas, Arnaud Fihey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074303 (2023)
https://doi.org/10.1063/5.0133418
Published: February 2023
View article titled, Evaluation of tight-binding DFT performance for the description of organic photochromes properties
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Includes: Supplementary data
Journal Articles

Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation

Michael Wenzel, Roland Mitric
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034105 (2023)
https://doi.org/10.1063/5.0130340
Published: January 2023
View article titled, Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation
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Journal Articles

ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives

Helena Osthues, Nikos L. Doltsinis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244101 (2022)
https://doi.org/10.1063/5.0129699
Published: December 2022
View article titled, ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives
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Includes: Supplementary data
Journal Articles

Excited-state resonance Raman spectroscopy probes the sequential two-photon excitation mechanism of a photochromic molecular switch

Kristen H. Burns, Timothy J. Quincy, Christopher G. Elles
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234302 (2022)
https://doi.org/10.1063/5.0126974
Published: December 2022
View article titled, Excited-state resonance Raman spectroscopy probes the sequential two-photon excitation mechanism of a photochromic molecular switch
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Includes: Supplementary data
Journal Articles

Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Rudraditya Sarkar, Marie-Catherine Heitz, Martial Boggio-Pasqua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224303 (2022)
https://doi.org/10.1063/5.0125114
Published: December 2022
View article titled, Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory
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Includes: Supplementary data
Journal Articles

Vibrational response functions for multidimensional electronic spectroscopy in the adiabatic regime: A coherent-state approach

Frank Ernesto Quintela Rodriguez, Filippo Troiani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 034107 (2022)
https://doi.org/10.1063/5.0094512
Published: July 2022
View article titled, Vibrational response functions for multidimensional electronic spectroscopy in the adiabatic regime: A coherent-state approach
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Journal Articles

Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study

Margaret McCutcheon, Marek Freindorf, Elfi Kraka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014301 (2022)
https://doi.org/10.1063/5.0094567
Published: July 2022
View article titled, Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study
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Includes: Supplementary data
Journal Articles

Hot carrier extraction from plasmonic–photonic superimposed heterostructures

Sanghyuk Lee, Sungju Yu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234703 (2022)
https://doi.org/10.1063/5.0092654
Published: June 2022
View article titled, Hot carrier extraction from plasmonic–photonic superimposed heterostructures
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Includes: Supplementary data
Journal Articles

Transition orbital projection approach for excited state tracking

Jiahui Du, Yixuan Ma, Jing Ma, Shuhua Li, Wei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214104 (2022)
https://doi.org/10.1063/5.0081207
Published: June 2022