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Journal Articles

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Michaël Rey, Dominika Viglaska, Oleg Egorov, Andrei V. Nikitin

J. Chem. Phys. 159, 114103 (2023)

https://doi.org/10.1063/5.0166657

Published: September 2023

View article titled, A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Includes: Supplementary data

Journal Articles

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Grégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger

J. Chem. Phys. 159, 094106 (2023)

https://doi.org/10.1063/5.0153075

Published: September 2023

View article titled, Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Journal Articles

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Junwei He, Zhirong Liu

J. Chem. Phys. 159, 044713 (2023)

https://doi.org/10.1063/5.0160658

Published: July 2023

View article titled, Dirac cones in bipartite square–octagon lattice: A theoretical approach

Includes: Supplementary data

Journal Articles

Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]

Duncan Bossion, Wenxiang Ying, Sutirtha N. Chowdhury, Pengfei Huo

J. Chem. Phys. 159, 029901 (2023)

https://doi.org/10.1063/5.0138797

Published: July 2023

View article titled, Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]

Journal Articles

Understanding the high-resolution spectral signature of the N₂–H₂O van der Waals complex in the 2OH stretch region

R. Glorieux, B. M. Hays, A. S. Bogomolov, M. Herman, T. Vanfleteren, N. Moazzen-Ahmadi, C. Lauzin

J. Chem. Phys. 158, 224302 (2023)

https://doi.org/10.1063/5.0150823

Published: June 2023

View article titled, Understanding the high-resolution spectral signature of the N2–H2O van der Waals complex in the 2OH stretch region

Includes: Supplementary data

Journal Articles

General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen

J. Chem. Phys. 158, 204104 (2023)

https://doi.org/10.1063/5.0152601

Published: May 2023

View article titled, General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Includes: Supplementary data

Journal Articles

Complexities in the structural evolution with pressure of water–ammonia mixtures

Selene Berni, Demetrio Scelta, Samuele Fanetti, Roberto Bini

J. Chem. Phys. 158, 184302 (2023)

https://doi.org/10.1063/5.0150639

Published: May 2023

View article titled, Complexities in the structural evolution with pressure of water–ammonia mixtures

Journal Articles

Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely quasi-degenerate electronic state manifold

Yasuki Arasaki, Kazuo Takatsuka

J. Chem. Phys. 158, 114102 (2023)

https://doi.org/10.1063/5.0139288

Published: March 2023

View article titled, Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely quasi-degenerate electronic state manifold

Includes: Supplementary data

Journal Articles

Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Xuanhao Chang, Dmitry V. Millionshchikov, Ilya M. Efremov, Sergey V. Krasnoshchekov

J. Chem. Phys. 158, 104802 (2023)

https://doi.org/10.1063/5.0142809

Published: March 2023

View article titled, Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Includes: Supplementary data

Journal Articles

Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group

Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo

J. Chem. Phys. 158, 044123 (2023)

https://doi.org/10.1063/5.0133970

Published: January 2023

View article titled, Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group

Journal Articles

Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm

Zhendong Li

J. Chem. Phys. 158, 044119 (2023)

https://doi.org/10.1063/5.0127621

Published: January 2023

View article titled, Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm

Journal Articles

Single atom alloy clusters Ag_n−1X⁻ (X = Cu, Au; n = 7–20) reacting with O₂: Symmetry-adapted orbital model

Qiuying Du, Lulu Huang, Jiaqi Fu, Yongjun Cao, Xiaopeng Xing, Jijun Zhao

J. Chem. Phys. 158, 014306 (2023)

https://doi.org/10.1063/5.0124095

Published: January 2023

View article titled, Single atom alloy clusters Agn−1X− (X = Cu, Au; n = 7–20) reacting with O2: Symmetry-adapted orbital model

Includes: Supplementary data

Journal Articles

A smooth basis for atomistic machine learning

Filippo Bigi, Kevin K. Huguenin-Dumittan, Michele Ceriotti, David E. Manolopoulos

J. Chem. Phys. 157, 234101 (2022)

https://doi.org/10.1063/5.0124363

Published: December 2022

View article titled, A smooth basis for atomistic machine learning

Includes: Supplementary data

Journal Articles

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Alexandre Faribault, Claude Dimo, Jean-David Moisset, Paul A. Johnson

J. Chem. Phys. 157, 214104 (2022)

https://doi.org/10.1063/5.0123911

Published: December 2022

View article titled, Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Journal Articles

The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals

Debora Misenkova, Florian Lemken, Michal Repisky, Jozef Noga, Olga L. Malkina, Stanislav Komorovsky

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Topics

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]

Understanding the high-resolution spectral signature of the N₂–H₂O van der Waals complex in the 2OH stretch region

General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Complexities in the structural evolution with pressure of water–ammonia mixtures

Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely quasi-degenerate electronic state manifold

Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner D , ε 1 functions

Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group

Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm

Single atom alloy clusters Ag_n−1X⁻ (X = Cu, Au; n = 7–20) reacting with O₂: Symmetry-adapted orbital model

A smooth basis for atomistic machine learning

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals