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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

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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Journal Articles

Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic Δ SCF

Adam Grofe, Jiali Gao, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014103 (2021)
https://doi.org/10.1063/5.0054227
Published: July 2021
View article titled, Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic Δ SCF
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Includes: Supplementary data
Journal Articles

Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia

Jan Šmydke, Attila G. Császár
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 144306 (2021)
https://doi.org/10.1063/5.0043946
Published: April 2021
View article titled, Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia
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Includes: Supplementary data
Journal Articles

Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics

Xuezhi Bian, Yanze Wu, Hung-Hsuan Teh, Zeyu Zhou, Hsing-Ta Chen, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 110901 (2021)
https://doi.org/10.1063/5.0039371
Published: March 2021
View article titled, Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics
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Journal Articles

Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3

Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. Vincent Crist, N. Lahiri, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094709 (2021)
https://doi.org/10.1063/5.0039765
Published: March 2021
View article titled, Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe<sub>2</sub>O<sub>3</sub>
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Includes: Supplementary data
Journal Articles

Subspace theory with spherically symmetric densities

Á. Nagy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074103 (2021)
https://doi.org/10.1063/5.0035846
Published: February 2021
View article titled, Subspace theory with spherically symmetric densities
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Journal Articles

Nonadiabatic phenomena in molecular vibrational polaritons

Tamás Szidarovszky, Péter Badankó, Gábor J. Halász, Ágnes Vibók
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 064305 (2021)
https://doi.org/10.1063/5.0033338
Published: February 2021
View article titled, Nonadiabatic phenomena in molecular vibrational polaritons
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Journal Articles

On the generation of electronic ring currents under vibronic coupling effects

Krishna Reddy Nandipati, Oriol Vendrell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224308 (2020)
https://doi.org/10.1063/5.0031389
Published: December 2020
View article titled, On the generation of electronic ring currents under vibronic coupling effects
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Includes: Supplementary data
Journal Articles

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

R. Faber, S. Ghidinelli, C. Hättig, S. Coriani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114105 (2020)
https://doi.org/10.1063/5.0013398
Published: September 2020
View article titled, Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
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Includes: Supplementary data
Journal Articles

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Joseph M. Kasper, Andrew J. Jenkins, Shichao Sun, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 090903 (2020)
https://doi.org/10.1063/5.0015279
Published: September 2020
View article titled, Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems
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Journal Articles

Energetic degeneracy and electronic structures of germanium trimers doped with titanium

Le Nhan Pham, Salvy P. Russo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 074309 (2020)
https://doi.org/10.1063/5.0016230
Published: August 2020
View article titled, Energetic degeneracy and electronic structures of germanium trimers doped with titanium
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