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Journal Articles

Electric dipole moment of excited octupolar molecules: Potential qubit implementation

Anatoly I. Ivanov

J. Chem. Phys. 162, 024303 (2025)

https://doi.org/10.1063/5.0243375

Published: January 2025

View article titled, Electric dipole moment of excited octupolar molecules: Potential qubit implementation

Journal Articles

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

Karunamoy Rajak, Ashwani K. Tiwari

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

Journal Articles

Deep insight on Li interlayer migration in O3-type NaLi_1/3Mn_2/3O₂ as a cathode material for Na-ion batteries

Wenjing Qin, Mei Li, Baozhen Sun, Musheng Wu, Sanqiu Liu, Bo Xu

J. Chem. Phys. 161, 014702 (2024)

https://doi.org/10.1063/5.0208027

Published: July 2024

View article titled, Deep insight on Li interlayer migration in O3-type NaLi1/3Mn2/3O2 as a cathode material for Na-ion batteries

Journal Articles

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

T. Mondal, A. J. C. Varandas

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

Journal Articles

Electronic structure and optical spectral analysis of the MnO₄²⁻ anion with consideration of site and Jahn–Teller distortion

Ronald L. Birke

J. Chem. Phys. 160, 174314 (2024)

https://doi.org/10.1063/5.0175182

Published: May 2024

View article titled, Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion

Includes: Supplementary data

Journal Articles

Interplay between protonation and Jahn–Teller effects in a manganese vanadium cubane water oxidation catalyst

Simon Tippner, Patrick Lechner, Leticia González, Sebastian Mai

J. Chem. Phys. 160, 084306 (2024)

https://doi.org/10.1063/5.0189673

Published: February 2024

View article titled, Interplay between protonation and Jahn–Teller effects in a manganese vanadium cubane water oxidation catalyst

Includes: Supplementary data

Journal Articles

Theoretical insight into clocking in a molecular mixed-valence cell of quantum cellular automata through the vibronic approach

Andrew Palii, Sergey Aldoshin, Boris Tsukerblat

J. Chem. Phys. 160, 014302 (2024)

https://doi.org/10.1063/5.0179133

Published: January 2024

View article titled, Theoretical insight into clocking in a molecular mixed-valence cell of quantum cellular automata through the vibronic approach

Journal Articles

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

Chaoqun Zhang, Xuechen Zheng, Junzi Liu, Ayush Asthana, Lan Cheng

J. Chem. Phys. 159, 244113 (2023)

https://doi.org/10.1063/5.0175041

Published: December 2023

View article titled, Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

Includes: Supplementary data

Journal Articles

Spectroscopy of C₆₀⁺ and C₁₂₀⁺ in the mid-infrared

Miriam Kappe, Arne Schiller, Elisabeth Gruber, Dominik Jank, Michael Gatt, Gabriel Schöpfer, Milan Ončák, Andrew M. Ellis, Paul Scheier

J. Chem. Phys. 159, 204302 (2023)

https://doi.org/10.1063/5.0176407

Published: November 2023

View article titled, Spectroscopy of C60+ and C120+ in the mid-infrared

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

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

Journal Articles

Velocity map imaging spectroscopy of C₂H⁻ and C₂D⁻: A benchmark study of vibronic coupling interactions

Benjamin A. Laws, Zachariah D. Levey, Andrei Sanov, John F. Stanton, Timothy W. Schmidt, Stephen T. Gibson

J. Chem. Phys. 157, 044305 (2022)

https://doi.org/10.1063/5.0100297

Published: August 2022

View article titled, Velocity map imaging spectroscopy of C2H− and C2D−: A benchmark study of vibronic coupling interactions

Includes: Supplementary data

Journal Articles

Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

Yafu Guan, David R. Yarkony, Dong H. Zhang

J. Chem. Phys. 157, 014110 (2022)

https://doi.org/10.1063/5.0096912

Published: July 2022

View article titled, Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

Journal Articles

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

Kishan Kumar Dakua, Karunamoy Rajak, Sabyashachi Mishra

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

Includes: Supplementary data

Journal Articles

Unexplained dissociation pathways of two-body fragmentation of methane dication

Jyoti Rajput, Diksha Garg, A. Cassimi, A. Méry, X. Fléchard, J. Rangama, S. Guillous, W. Iskandar, A. N. Agnihotri, J. Matsumoto, R. Ahuja, C. P. Safvan

J. Chem. Phys. 156, 054301 (2022)

https://doi.org/10.1063/5.0079851

Published: February 2022

View article titled, Unexplained dissociation pathways of two-body fragmentation of methane dication

Journal Articles

Electronic structure of the solvated benzene radical anion

Krystof Brezina, Vojtech Kostal, Pavel Jungwirth, Ondrej Marsalek

J. Chem. Phys. 156, 014501 (2022)

https://doi.org/10.1063/5.0076115

Published: January 2022

View article titled, Electronic structure of the solvated benzene radical anion

Includes: Supplementary data

Journal Articles

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

James Brown, Ekadashi Pradhan, Tao Zeng

J. Chem. Phys. 155, 224108 (2021)

https://doi.org/10.1063/5.0068044

Published: December 2021

View article titled, Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in axial symmetries

Includes: Supplementary data

Journal Articles

Quantum dynamics with ab initio potentials

Hua Guo, Graham Worth, Wolfgang Domcke

J. Chem. Phys. 155, 080401 (2021)

https://doi.org/10.1063/5.0066234

Published: August 2021

View article titled, Quantum dynamics with ab initio potentials

Journal Articles

An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory

Kazuo Takatsuka, Yasuki Arasaki

J. Chem. Phys. 155, 064104 (2021)

https://doi.org/10.1063/5.0059370

Published: August 2021

View article titled, An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory

Journal Articles

Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, Patrick Norman

J. Chem. Phys. 155, 044106 (2021)

https://doi.org/10.1063/5.0058221

Published: July 2021

View article titled, Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Includes: Supplementary data

Journal Articles

Electronic spectroscopy of the A 1 ̃ 2 A ′ ′ / A 2 ̃ 2 A ′ − X ̃ 2 A ′ transitions of jet-cooled calcium ethoxide radicals: Vibronic structure of alkaline earth monoalkoxide radicals of C_s symmetry

Anam C. Paul, Ketan Sharma, Hamzeh Telfah, Terry A. Miller, Jinjun Liu

J. Chem. Phys. 155, 024301 (2021)

https://doi.org/10.1063/5.0056550

Published: July 2021

View article titled, Electronic spectroscopy of the A 1 ̃ 2 A ′ ′ / A 2 ̃ 2 A ′ − X ̃ 2 A ′ transitions of jet-cooled calcium ethoxide radicals: Vibronic structure of alkaline earth monoalkoxide radicals of Cs symmetry

Includes: Supplementary data

NARROW

Topics

Electric dipole moment of excited octupolar molecules: Potential qubit implementation

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

Deep insight on Li interlayer migration in O3-type NaLi_1/3Mn_2/3O₂ as a cathode material for Na-ion batteries

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

Electronic structure and optical spectral analysis of the MnO₄²⁻ anion with consideration of site and Jahn–Teller distortion

Interplay between protonation and Jahn–Teller effects in a manganese vanadium cubane water oxidation catalyst

Theoretical insight into clocking in a molecular mixed-valence cell of quantum cellular automata through the vibronic approach

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

Spectroscopy of C₆₀⁺ and C₁₂₀⁺ in the mid-infrared

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

Velocity map imaging spectroscopy of C₂H⁻ and C₂D⁻: A benchmark study of vibronic coupling interactions

Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

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

Unexplained dissociation pathways of two-body fragmentation of methane dication

Electronic structure of the solvated benzene radical anion

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

Quantum dynamics with ab initio potentials

An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory

Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Electronic spectroscopy of the A 1 ̃ 2 A ′ ′ / A 2 ̃ 2 A ′ − X ̃ 2 A ′ transitions of jet-cooled calcium ethoxide radicals: Vibronic structure of alkaline earth monoalkoxide radicals of C_s symmetry

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