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Journal Articles

Chemical information from XPS: Theory and experiment for Ni(OH)2

Paul S. Bagus, Connie J. Nelin, Sebastian T. Mergelsberg, Nabajit Lahiri, Eugene S. Ilton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164701 (2024)
https://doi.org/10.1063/5.0229962
Published: October 2024
View article titled, Chemical information from XPS: Theory and experiment for Ni(OH)<sub>2</sub>
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Journal Articles

Geometrical perspective on spin–lattice density-functional theory

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Markus Penz, Robert van Leeuwen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 150901 (2024)
https://doi.org/10.1063/5.0230494
Published: October 2024
View article titled, Geometrical perspective on spin–lattice density-functional theory
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Journal Articles

Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer

Tatyana V. Mikhailova, Valentina A. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154303 (2024)
https://doi.org/10.1063/5.0237870
Published: October 2024
View article titled, Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer
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Journal Articles

Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne

Karunamoy Rajak, Ashwani K. Tiwari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144303 (2024)
https://doi.org/10.1063/5.0224103
Published: October 2024
View article titled, Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne
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Journal Articles

On the rearrangement and dissociation mechanism of SiH 4 + in its triply-degenerate ground state

T. Mondal, A. J. C. Varandas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234302 (2024)
https://doi.org/10.1063/5.0213425
Published: June 2024
View article titled, On the rearrangement and dissociation mechanism of SiH 4 + in its triply-degenerate ground state
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Journal Articles

Infrared spectroscopy of the syn-methyl-substituted Criegee intermediate: A combined experimental and theoretical study

Meijun Zou, Yarra Hassan, Tarun Kumar Roy, Anne B. McCoy, Marsha I. Lester
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204309 (2024)
https://doi.org/10.1063/5.0210122
Published: May 2024
View article titled, Infrared spectroscopy of the <em>syn</em>-methyl-substituted Criegee intermediate: A combined experimental and theoretical study
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Journal Articles

Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules

Nikolay B. Siplivy, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194302 (2024)
https://doi.org/10.1063/5.0211030
Published: May 2024
View article titled, Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules
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Journal Articles

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164304 (2024)
https://doi.org/10.1063/5.0207366
Published: April 2024
View article titled, HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases
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Includes: Supplementary data
Journal Articles

Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

Tatyana V. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054302 (2024)
https://doi.org/10.1063/5.0193532
Published: February 2024
View article titled, Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state
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Journal Articles

Contracted description of driven degenerate multilevel quantum systems

Xiangyu Xu, Kewei Sun, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224113 (2023)
https://doi.org/10.1063/5.0178460
Published: December 2023
View article titled, Contracted description of driven degenerate multilevel quantum systems
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Journal Articles

The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT

Linus Bjarne Dittmer, Andreas Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134104 (2023)
https://doi.org/10.1063/5.0159737
Published: October 2023
View article titled, The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT
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Journal Articles

Wang–Landau sampling of lattice multiblock copolymers

Robert F. Bull, Alfred C. K. Farris, David P. Landau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104903 (2023)
https://doi.org/10.1063/5.0161406
Published: September 2023
View article titled, Wang–Landau sampling of lattice multiblock copolymers
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Journal Articles

Spin polarization effects in trigonal mixed-valence complexes exhibiting double exchange supported by external spin-cores

Andrew Palii, Denis Korchagin, Ksenya Kondrina, Sergey Aldoshin, Shmuel Zilberg, Boris Tsukerblat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194303 (2023)
https://doi.org/10.1063/5.0147019
Published: May 2023
View article titled, Spin polarization effects in trigonal mixed-valence complexes exhibiting double exchange supported by external spin-cores
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Journal Articles

The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes

Nikolay B. Siplivy, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164301 (2023)
https://doi.org/10.1063/5.0147328
Published: April 2023
View article titled, The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes
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Journal Articles

A wave function correction-based approach to the identification of resonances for vibrational perturbation theory

Mark A. Boyer, Anne B. McCoy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164113 (2022)
https://doi.org/10.1063/5.0121915
Published: October 2022
View article titled, A wave function correction-based approach to the identification of resonances for vibrational perturbation theory
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Includes: Supplementary data
Journal Articles

Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in tetrahedral and octahedral symmetries

Ekadashi Pradhan, Guoying Yao, Zhenyu Yang, Tao Zeng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064104 (2022)
https://doi.org/10.1063/5.0090053
Published: August 2022
View article titled, Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in tetrahedral and octahedral symmetries
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Journal Articles

A local mode study of ring puckering effects in the infrared spectra of cyclopentane

Editor’s Pick
Edwin L. Sibert, III, Peter F. Bernath
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214305 (2022)
https://doi.org/10.1063/5.0095010
Published: June 2022
View article titled, A local mode study of ring puckering effects in the infrared spectra of cyclopentane
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Includes: Supplementary data
Journal Articles

Spin–vibronic coupling in the quantum dynamics of a Fe(III) trigonal-bipyramidal complex

Kishan Kumar Dakua, Karunamoy Rajak, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134103 (2022)
https://doi.org/10.1063/5.0080611
Published: April 2022
View article titled, Spin–vibronic coupling in the quantum dynamics of a Fe(III) trigonal-bipyramidal complex
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Includes: Supplementary data
Journal Articles

Density-functional theory on graphs

Markus Penz, Robert van Leeuwen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244111 (2021)
https://doi.org/10.1063/5.0074249
Published: December 2021
View article titled, Density-functional theory on graphs
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Journal Articles

Spherical potential functional theory

Á. Nagy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144108 (2021)
https://doi.org/10.1063/5.0065942
Published: October 2021
View article titled, Spherical potential functional theory
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