1-20 of 144
Photo-isomerization
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system

Dilawar Singh Sisodiya, Anjan Chattopadhyay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034307 (2024)
https://doi.org/10.1063/5.0206946
Published: July 2024
View article titled, The photochemical <em>trans</em> → <em>cis</em> and thermal <em>cis</em> → <em>trans</em> isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system
Open the PDF for The photochemical <em>trans</em> → <em>cis</em> and thermal <em>cis</em> → <em>trans</em> isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system in another window
Journal Articles

Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics

Zengkui Liu, Ningyi Lyu, Zhubin Hu, Hao Zeng, Victor S. Batista, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024102 (2024)
https://doi.org/10.1063/5.0208708
Published: July 2024
View article titled, Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics
Open the PDF for Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics in another window
Journal Articles

The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications

Featured
Haiyi Huang, Jiawei Peng, Yulin Zhang, Feng Long Gu, Zhenggang Lan, Chao Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234101 (2024)
https://doi.org/10.1063/5.0215036
Published: June 2024
View article titled, The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications
Open the PDF for The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications in another window
Journal Articles

Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194105 (2024)
https://doi.org/10.1063/5.0204419
Published: May 2024
View article titled, Quasi-degenerate extension of local <em>N</em>-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals
Open the PDF for Quasi-degenerate extension of local <em>N</em>-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals in another window
Includes: Supplementary data
Journal Articles

Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration

Biman Medhi, Upasana Nath, Manabendra Sarma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154308 (2024)
https://doi.org/10.1063/5.0203307
Published: April 2024
View article titled, Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration
Open the PDF for Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration in another window
Includes: Supplementary data
Journal Articles

On-the-fly simulation of time-resolved fluorescence spectra and anisotropy

Chao Xu, Congru Lin, Jiawei Peng, Juanjuan Zhang, Shichen Lin, Feng Long Gu, Maxim F. Gelin, Zhenggang Lan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104109 (2024)
https://doi.org/10.1063/5.0201204
Published: March 2024
View article titled, On-the-fly simulation of time-resolved fluorescence spectra and anisotropy
Open the PDF for On-the-fly simulation of time-resolved fluorescence spectra and anisotropy in another window
Journal Articles

Complexes of photosensitive surfactant and fluorescent dye for light-induced manipulation of colloids

Anna López de Guereñu, Nino Lomadze, Svetlana Santer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224907 (2023)
https://doi.org/10.1063/5.0174638
Published: December 2023
View article titled, Complexes of photosensitive surfactant and fluorescent dye for light-induced manipulation of colloids
Open the PDF for Complexes of photosensitive surfactant and fluorescent dye for light-induced manipulation of colloids in another window
Includes: Supplementary data
Journal Articles

Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories

K. Miyazaki, N. Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124110 (2023)
https://doi.org/10.1063/5.0163371
Published: September 2023
View article titled, Nonadiabatic simulations of photoisomerization and dissociation in ethylene using <em>ab initio</em> classical trajectories
Open the PDF for Nonadiabatic simulations of photoisomerization and dissociation in ethylene using <em>ab initio</em> classical trajectories in another window
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
Open the PDF for Energy-conserving coupled trajectory mixed quantum–classical dynamics in another window
Journal Articles

Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study

Milena Merkel, Amala Elizabeth, Marcus Böckmann, Harry Mönig, Cornelia Denz, Nikos L. Doltsinis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104905 (2023)
https://doi.org/10.1063/5.0136327
Published: March 2023
View article titled, Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study
Open the PDF for Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study in another window
Includes: Supplementary data
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
Open the PDF for ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives in another window
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
Open the PDF for Excited-state resonance Raman spectroscopy probes the sequential two-photon excitation mechanism of a photochromic molecular switch in another window
Includes: Supplementary data
Journal Articles

On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model

Angelo Giussani, Graham A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 204301 (2022)
https://doi.org/10.1063/5.0125460
Published: November 2022
View article titled, On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model
Open the PDF for On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model in another window
Includes: Supplementary data
Journal Articles

Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls

Eduarda Sangiogo Gil, Maurizio Persico, Giovanni Granucci
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 161101 (2022)
https://doi.org/10.1063/5.0122109
Published: October 2022
View article titled, Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls
Open the PDF for Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls in another window
Includes: Supplementary data
Journal Articles

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

Francesco Talotta, David Lauvergnat, Federica Agostini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184104 (2022)
https://doi.org/10.1063/5.0089415
Published: May 2022
View article titled, Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories
Open the PDF for Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories in another window
Journal Articles

Positive and negative signal and line shape in stimulated Raman spectroscopy: Resonance femtosecond Raman spectra of diphenylbutadiene

A. L. Dobryakov, O. A. Krohn, M. Quick, I. N. Ioffe, S. A. Kovalenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084304 (2022)
https://doi.org/10.1063/5.0075116
Published: February 2022
View article titled, Positive and negative signal and line shape in stimulated Raman spectroscopy: Resonance femtosecond Raman spectra of diphenylbutadiene
Open the PDF for Positive and negative signal and line shape in stimulated Raman spectroscopy: Resonance femtosecond Raman spectra of diphenylbutadiene in another window
Includes: Supplementary data
Journal Articles

Moving boundary truncated grid method for electronic nonadiabatic dynamics

Chun-Yaung Lu, Tsung-Yen Lee, Chia-Chun Chou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044107 (2022)
https://doi.org/10.1063/5.0078909
Published: January 2022
View article titled, Moving boundary truncated grid method for electronic nonadiabatic dynamics
Open the PDF for Moving boundary truncated grid method for electronic nonadiabatic dynamics in another window
Journal Articles

Multi-objective optimization for retinal photoisomerization models with respect to experimental observables

Rodrigo A. Vargas-Hernández, Chern Chuang, Paul Brumer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234109 (2021)
https://doi.org/10.1063/5.0060259
Published: December 2021
View article titled, Multi-objective optimization for retinal photoisomerization models with respect to experimental observables
Open the PDF for Multi-objective optimization for retinal photoisomerization models with respect to experimental observables in another window
Journal Articles

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO2-linkage photoisomerization

Apoorv Jain, Jacqueline M. Cole, Álvaro Vázquez-Mayagoitia, Michael G. Sternberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234111 (2021)
https://doi.org/10.1063/5.0077415
Published: December 2021
View article titled, Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO<sub>2</sub>-linkage photoisomerization
Open the PDF for Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO<sub>2</sub>-linkage photoisomerization in another window
Includes: Supplementary data
Journal Articles

Isomerization and reorientation of Disperse Red 1 in poly(ethyl methacrylate)

S. Grebenkin, V. M. Syutkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 164901 (2021)
https://doi.org/10.1063/5.0063031
Published: October 2021
View article titled, Isomerization and reorientation of Disperse Red 1 in poly(ethyl methacrylate)
Open the PDF for Isomerization and reorientation of Disperse Red 1 in poly(ethyl methacrylate) in another window
Includes: Supplementary data