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Journal Articles

Exploring the properties of light diatomic molecules in strong magnetic fields

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T. Zalialiutdinov, D. Solovyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034115 (2025)
https://doi.org/10.1063/5.0269984
Published: July 2025
View article titled, Exploring the properties of light diatomic molecules in strong magnetic fields
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Journal Articles

Universal diabatic representation of operators using Cnv/Dnh symmetry. I. General derivation

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Jean Paul Nshuti, David M. G. Williams, Alexandra Viel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034112 (2025)
https://doi.org/10.1063/5.0278678
Published: July 2025
View article titled, Universal diabatic representation of operators using Cnv/Dnh symmetry. I. General derivation
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Journal Articles

Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations

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Chongxiao Zhao, Qi Ou, Chenyang Li, Wenjie Dou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024102 (2025)
https://doi.org/10.1063/5.0270950
Published: July 2025
View article titled, Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations
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Journal Articles

Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: Ab initio simulations

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Ya Li, Kewei Sun, Luis Vasquez, Sebastian V. Pios, Lipeng Chen, Zhenggang Lan, Maxim F. Gelin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234105 (2025)
https://doi.org/10.1063/5.0271021
Published: June 2025
View article titled, Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: Ab initio simulations
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Journal Articles

EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides

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Young Choon Park, Ajith Perera, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
https://doi.org/10.1063/5.0274777
Published: May 2025
View article titled, EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal Articles

Ab initio simulation of spin-vibronic spectra of methoxy radical

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Ketan Sharma, Oleg A. Vasilyev, John F. Stanton, Terry A. Miller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184103 (2025)
https://doi.org/10.1063/5.0266367
Published: May 2025
View article titled, Ab initio simulation of spin-vibronic spectra of methoxy radical
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Response properties from frozen-density embedding approximate second-order coupled-cluster theory

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Niklas Niemeyer, Johannes Neugebauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174110 (2025)
https://doi.org/10.1063/5.0260850
Published: May 2025
View article titled, Response properties from frozen-density embedding approximate second-order coupled-cluster theory
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Journal Articles

Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

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Gerrit N. Christenson, James D. Gaynor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174202 (2025)
https://doi.org/10.1063/5.0263277
Published: May 2025
View article titled, Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena
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Journal Articles

Computing photodissociation cross sections and quasi-continuum properties of the NH radical

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Tereza Uhlíková, Sergei N. Yurchenko, Armando N. Perri, Jonathan Tennyson, Gap-Sue Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144108 (2025)
https://doi.org/10.1063/5.0262447
Published: April 2025
View article titled, Computing photodissociation cross sections and quasi-continuum properties of the NH radical
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Journal Articles

Transient absorption and anisotropy studies of a push–pull azo derivative with an isomerization path-selective local minimum in the ground state

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Rafael de Q. Garcia, Tiago Buckup, Éléna Ishow, Leonardo De Boni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124305 (2025)
https://doi.org/10.1063/5.0251286
Published: March 2025
View article titled, Transient absorption and anisotropy studies of a push–pull azo derivative with an isomerization path-selective local minimum in the ground state
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Journal Articles

Effect of structural bending on the photophysical properties of perylene bisimide

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Hikaru Sotome, Masahiro Higashi, Yuki Tanaka, Hiroshi Shinokubo, Yasuhiro Kobori, Norihito Fukui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114305 (2025)
https://doi.org/10.1063/5.0255756
Published: March 2025
View article titled, Effect of structural bending on the photophysical properties of perylene bisimide
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Journal Articles

A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems

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Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K. Nayak, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104106 (2025)
https://doi.org/10.1063/5.0246920
Published: March 2025
View article titled, A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems
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Journal Articles

Hidden asymmetry in one-dimensional alignment of chiral molecules

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Yoshi-Ichi Suzuki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084303 (2025)
https://doi.org/10.1063/5.0249764
Published: February 2025
View article titled, Hidden asymmetry in one-dimensional alignment of chiral molecules
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Journal Articles

The Manhattan exciton size: A physically tractable delocalization measure

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T. L. C. Jansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074113 (2025)
https://doi.org/10.1063/5.0253831
Published: February 2025
View article titled, The Manhattan exciton size: A physically tractable delocalization measure
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Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

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Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054115 (2025)
https://doi.org/10.1063/5.0229955
Published: February 2025
View article titled, Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
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Journal Articles

Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes

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Chih-En Shen, Hung-Sheng Tsai, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034107 (2025)
https://doi.org/10.1063/5.0238657
Published: January 2025
View article titled, Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes
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Journal Articles

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

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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

A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3

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Daniel Gómez Bustos, Sreeprasad Sreenivasan, Balazs Pinter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024306 (2025)
https://doi.org/10.1063/5.0239293
Published: January 2025
View article titled, A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3
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Journal Articles

Electronic states of the N 2 + ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients

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Chaima Hammami, Conner Penson, Mehdi Adrien Ayouz, Viatcheslav Kokoouline
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244306 (2024)
https://doi.org/10.1063/5.0245622
Published: December 2024
View article titled, Electronic states of the N 2 + ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients
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Journal Articles

Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons

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Siwei Wang, Jia-Liang Huang, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234113 (2024)
https://doi.org/10.1063/5.0235250
Published: December 2024
View article titled, Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons
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