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Journal Articles

Investigation on the vibrational relaxation and ultrafast electronic dynamics of S1 state in 2,4-difluoroanisole

Ling Cao, Yanmei Wang, Xin Lu, Song Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124307 (2024)
https://doi.org/10.1063/5.0231264
Published: September 2024
View article titled, Investigation on the vibrational relaxation and ultrafast electronic dynamics of S<sub>1</sub> state in 2,4-difluoroanisole
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Journal Articles

Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling

Chima S. Chibueze, Lucas Visscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094112 (2024)
https://doi.org/10.1063/5.0226870
Published: September 2024
View article titled, Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling
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Journal Articles

Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states

Dongyu Liu, Bipeng Wang, Andrey S. Vasenko, Oleg V. Prezhdo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064104 (2024)
https://doi.org/10.1063/5.0222557
Published: August 2024
View article titled, Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states
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Journal Articles

Near-field induced local excitation dynamics of Na10 and Na10–N2 from real-time TDDFT

Daisuke Nishizawa, Risa Amano, Tetsuya Taketsugu, Takeshi Iwasa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054309 (2024)
https://doi.org/10.1063/5.0211353
Published: August 2024
View article titled, Near-field induced local excitation dynamics of Na<sub>10</sub> and Na<sub>10</sub>–N<sub>2</sub> from real-time TDDFT
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Journal Articles

Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Bruno Candelas, Nerea Zabala, Peter Koval, Antton Babaze, Daniel Sánchez-Portal, Javier Aizpurua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044707 (2024)
https://doi.org/10.1063/5.0216464
Published: July 2024
View article titled, Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity
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Journal Articles

Collision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms

Brendan Fixot, Elsa Louaas, David A. Bonhommeau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044307 (2024)
https://doi.org/10.1063/5.0220027
Published: July 2024
View article titled, Collision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms
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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

Ultrafast photochemistry and electron diffraction for cyclobutanone in the S2 state: Surface hopping with time-dependent density functional theory

Ericka Roy Miller, Sean J. Hoehn, Abhijith Kumar, Dehua Jiang, Shane M. Parker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034105 (2024)
https://doi.org/10.1063/5