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Journal Articles

An embedded cluster CASPT2 study of the Ce:YVO4 spectrum

Ernst D. Larsson, Valera Veryazov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114117 (2023)
https://doi.org/10.1063/5.0159246
Published: September 2023
View article titled, An embedded cluster CASPT2 study of the Ce:YVO<sub>4</sub> spectrum
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Includes: Supplementary data
Journal Articles

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory

Shuhang Li, Jonathon P. Misiewicz, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114106 (2023)
https://doi.org/10.1063/5.0159403
Published: September 2023
View article titled, Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory
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Includes: Supplementary data
Journal Articles

Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline

Myles C. Silfies, Arshad Mehmood, Grzegorz Kowzan, Edward G. Hohenstein, Benjamin G. Levine, Thomas K. Allison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104304 (2023)
https://doi.org/10.1063/5.0161238
Published: September 2023
View article titled, Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline
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Includes: Supplementary data
Journal Articles

Excited states with pair coupled cluster doubles tailored coupled cluster theory

Moneesha Ravi, Ajith Perera, Young Choon Park, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094101 (2023)
https://doi.org/10.1063/5.0161368
Published: September 2023
View article titled, Excited states with pair coupled cluster doubles tailored coupled cluster theory
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Journal Articles

The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction

Marta Queizán, Sara Gil-Guerrero, Álvaro Pérez-Barcia, Jose M. Hermida-Ramon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084302 (2023)
https://doi.org/10.1063/5.0159509
Published: August 2023
View article titled, The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction
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Includes: Supplementary data
Journal Articles

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes

Rami Shafei, Ai Hamano, Christophe Gourlaouen, Dimitrios Maganas, Keiko Takano, Chantal Daniel, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084102 (2023)
https://doi.org/10.1063/5.0153742
Published: August 2023
View article titled, Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes
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Includes: Supplementary data
Journal Articles

Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system

Maximilian Amsler, Peter Deglmann, Matthias Degroote, Michael P. Kaicher, Matthew Kiser, Michael Kühn, Chandan Kumar, Andreas Maier, Georgy Samsonidze, Anna Schroeder, Michael Streif, Davide Vodola, Christopher Wever, QUTAC Material Science Working Group
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044119 (2023)
https://doi.org/10.1063/5.0146934
Published: July 2023
View article titled, Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr<sub>2</sub> model system
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Journal Articles

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

Victor P. Vysotskiy, Magne Torbjörnsson, Hao Jiang, Ernst D. Larsson, Lili Cao, Ulf Ryde, Huanchen Zhai, Seunghoon Lee, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044106 (2023)
https://doi.org/10.1063/5.0152611
Published: July 2023
View article titled, Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)<sub>4</sub>H]<sup>−</sup> model employing state-of-the-art <em>ab initio</em> methods
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Includes: Supplementary data
Journal Articles

A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

Andreas Nyvang, Jeppe Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044102 (2023)
https://doi.org/10.1063/5.0152655
Published: July 2023
View article titled, A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors
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Journal Articles

From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments

Jean-Paul Malrieu, Jean-Louis Heully
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034110 (2023)
https://doi.org/10.1063/5.0153416
Published: July 2023
View article titled, From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments
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Journal Articles

The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation

Mitchell E. Lahm, Marcus A. Bartlett, Tao Liang, Liang Pu, Wesley D. Allen, Henry F. Schaefer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024305 (2023)
https://doi.org/10.1063/5.0156705
Published: July 2023
View article titled, The multichannel <em>i</em>-propyl + O<sub>2</sub> reaction system: A model of secondary alkyl radical oxidation
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Includes: Supplementary data
Journal Articles

Exhaustive state-specific dissociation study of the N 2 ( Σ g + 1 ) + N ( S 4 ) system using QCT combined with a neural network method

Kun-Ming Gu, Hong Zhang, Xin-Lu Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244302 (2023)
https://doi.org/10.1063/5.0151331
Published: June 2023
View article titled, Exhaustive state-specific dissociation study of the N 2 ( Σ g + 1 ) + N ( S 4 ) system using QCT combined with a neural network method
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Includes: Supplementary data
Journal Articles

Chemically aware unitary coupled cluster with ab initio calculations on an ion trap quantum computer: A refrigerant chemicals’ application

I. T. Khan, M. Tudorovskaya, J. J. M. Kirsopp, D. Muñoz Ramo, P. Warrier, D. K. Papanastasiou, R. Singh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214114 (2023)
https://doi.org/10.1063/5.0144680
Published: June 2023
View article titled, Chemically aware unitary coupled cluster with <em>ab initio</em> calculations on an ion trap quantum computer: A refrigerant chemicals’ application
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Journal Articles

CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm

Juan Soto, Daniel Peláez, Manuel Algarra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204301 (2023)
https://doi.org/10.1063/5.0147631
Published: May 2023
View article titled, CASPT2 study of the electronic structure and photochemistry of protonated <em>N</em>-nitrosodimethylamine (NDMA-H<sup>+</sup>) at 453 nm
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Includes: Supplementary data
Journal Articles

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

Amiel S. P. Paz, William J. Glover
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204107 (2023)
https://doi.org/10.1063/5.0142590
Published: May 2023
View article titled, Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes
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Includes: Supplementary data
Journal Articles

A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems

Maria-Andreea Filip, Alex J. W. Thom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184101 (2023)
https://doi.org/10.1063/5.0145767
Published: May 2023
View article titled, A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems
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Includes: Supplementary data
Journal Articles

Analytic first-order derivatives of CASPT2 with IPEA shift

Yoshio Nishimoto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174112 (2023)
https://doi.org/10.1063/5.0147611
Published: May 2023
View article titled, Analytic first-order derivatives of CASPT2 with IPEA shift
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Includes: Supplementary data
Journal Articles

Spectroscopic characterization of [H, Cl, S, O] molecular system: Potential candidate for detection in Venus atmosphere

Tarek Trabelsi, Joseph S. Francisco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174307 (2023)
https://doi.org/10.1063/5.0146450
Published: May 2023
View article titled, Spectroscopic characterization of [H, Cl, S, O] molecular system: Potential candidate for detection in Venus atmosphere
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Journal Articles

Calculation of the ELF in the excited state with single-determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Ángel Martín Pendás, Carlos Cárdenas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174101 (2023)
https://doi.org/10.1063/5.0142918
Published: May 2023
View article titled, Calculation of the ELF in the excited state with single-determinant methods
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Includes: Supplementary data
Journal Articles

Size-dependent errors in real-time electron density propagation

Karnamohit Ranka, Christine M. Isborn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174102 (2023)
https://doi.org/10.1063/5.0142515
Published: May 2023
View article titled, Size-dependent errors in real-time electron density propagation
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Includes: Supplementary data