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Journal Articles

A molecular ground electronic state with an occupied 5g spinor—The superheavy (E125)F molecule

Kirk A. Peterson, Gulzari L. Malli

J. Chem. Phys. 161, 064301 (2024)

https://doi.org/10.1063/5.0222450

Published: August 2024

View article titled, A molecular ground electronic state with an occupied 5g spinor—The superheavy (E125)F molecule

Journal Articles

Improved optimization for the neural-network quantum states and tests on the chromium dimer

Xiang Li, Jia-Cheng Huang, Guang-Ze Zhang, Hao-En Li, Zhu-Ping Shen, Chen Zhao, Jun Li, Han-Shi Hu

J. Chem. Phys. 160, 234102 (2024)

https://doi.org/10.1063/5.0214150

Published: June 2024

View article titled, Improved optimization for the neural-network quantum states and tests on the chromium dimer

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

A fast and smooth one-electron approach for investigating charge transfer states and D₁–D₀ crossings for systems with odd numbers of electrons

Tian Qiu, Xuezhi Bian, Zhen Tao, Joseph E. Subotnik

J. Chem. Phys. 160, 214115 (2024)

https://doi.org/10.1063/5.0209036

Published: June 2024

View article titled, A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons

Journal Articles

Reducing the time-step errors in diffusion Monte Carlo

Tyler A. Anderson, Manolo C. Per, C. J. Umrigar

J. Chem. Phys. 160, 104110 (2024)

https://doi.org/10.1063/5.0190346

Published: March 2024

View article titled, Reducing the time-step errors in diffusion Monte Carlo

Includes: Supplementary data

Journal Articles

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr₂O₂ and its singly charged cation

Taiji Nakamura, Beni B. Dangi, Lu Wu, Yuchen Zhang, George Schoendorff, Mark S. Gordon, Dong-Sheng Yang

J. Chem. Phys. 159, 244303 (2023)

https://doi.org/10.1063/5.0185579

Published: December 2023

View article titled, Spin–orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation

Includes: Supplementary data

Journal Articles

On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB⁻ anion

Han-Wen Gao, Hyun Wook Choi, Jie Hui, Wei-Jia Chen, G. Stephen Kocheril, Lai-Sheng Wang

J. Chem. Phys. 159, 114301 (2023)

https://doi.org/10.1063/5.0170325

Published: September 2023

View article titled, On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB− anion

Journal Articles

Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne

Ignacio Ema López, Guillermo Ramírez Moreno, Rafael López Fernández, José Manuel García de la Vega

J. Chem. Phys. 158, 244112 (2023)

https://doi.org/10.1063/5.0150615

Published: June 2023

View article titled, Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne

Includes: Supplementary data

Journal Articles

Observation of a long-lived triplet excited state and strong electron correlation effects in the copper oxide anion (CuO⁻) using cryogenic photoelectron imaging

G. Stephen Kocheril, Han-Wen Gao, Lai-Sheng Wang

J. Chem. Phys. 158, 236101 (2023)

https://doi.org/10.1063/5.0151516

Published: June 2023

View article titled, Observation of a long-lived triplet excited state and strong electron correlation effects in the copper oxide anion (CuO−) using cryogenic photoelectron imaging

Journal Articles

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Stiv Llenga, Ganna Gryn’ova

J. Chem. Phys. 158, 214116 (2023)

https://doi.org/10.1063/5.0151122

Published: June 2023

View article titled, Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Includes: Supplementary data

Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha

J. Chem. Phys. 158, 201001 (2023)

https://doi.org/10.1063/5.0132687

Published: May 2023

View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules

Journal Articles

Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach

Sharon Lavie, Yuli Goshen, Eli Kraisler

J. Chem. Phys. 158, 154111 (2023)

https://doi.org/10.1063/5.0142670

Published: April 2023

View article titled, Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach

Includes: Supplementary data

Journal Articles

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson

J. Chem. Phys. 158, 084101 (2023)

https://doi.org/10.1063/5.0135089

Published: February 2023

View article titled, Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Journal Articles

Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules

Yanyong Wang, Xinguo Ren

J. Chem. Phys. 157, 214115 (2022)

https://doi.org/10.1063/5.0122425

Published: December 2022

View article titled, Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules

Includes: Supplementary data

Journal Articles

Ultraviolet photodissociation of Mg⁺–NO complex: Ion imaging of a reaction branching in the excited states

Yuri Ito, Yuji Nakashima, Kenichi Okutsu, Motoyoshi Nakano, Fuminori Misaizu

J. Chem. Phys. 157, 124304 (2022)

https://doi.org/10.1063/5.0104744

Published: September 2022

View article titled, Ultraviolet photodissociation of Mg+–NO complex: Ion imaging of a reaction branching in the excited states

Includes: Supplementary data

Journal Articles

Electronic states and transitions of PrO and PrO⁺ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Yuchen Zhang, Taiji Nakamura, Lu Wu, Wenjin Cao, George Schoendorff, Mark S. Gordon, Dong-Sheng Yang

J. Chem. Phys. 157, 114304 (2022)

https://doi.org/10.1063/5.0113741

Published: September 2022

View article titled, Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Includes: Supplementary data

Journal Articles

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg_n (n=2–12) clusters

Ben-Chao Zhu, Lei Bao, Ping-Ji Deng, Lu Zeng, Wen-Bin Kang, Jia Guo

J. Chem. Phys. 157, 114303 (2022)

https://doi.org/10.1063/5.0093048

Published: September 2022

View article titled, Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2–12) clusters

Includes: Supplementary data

Journal Articles

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

Joani Mato, Demeter Tzeli, Sotiris S. Xantheas

J. Chem. Phys. 157, 084313 (2022)

https://doi.org/10.1063/5.0094598

Published: August 2022

View article titled, The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

Includes: Supplementary data

Journal Articles

Electronic structure analysis of copper photoredox catalysts using the quasi-restricted orbital approach

Christian Sandoval-Pauker, Balazs Pinter

J. Chem. Phys. 157, 074306 (2022)

https://doi.org/10.1063/5.0094380

Published: August 2022

View article titled, Electronic structure analysis of copper photoredox catalysts using the quasi-restricted orbital approach

Includes: Supplementary data

Journal Articles

Vibronic recovering of functionality of quantum cellular automata based on bi-dimeric square cells with violated condition of strong Coulomb repulsion

Boris Tsukerblat, Andrew Palii, Shmuel Zilberg, Denis Korchagin, Sergey Aldoshin, Juan Modesto Clemente-Juan

J. Chem. Phys. 157, 074308 (2022)

https://doi.org/10.1063/5.0096182

Published: August 2022

View article titled, Vibronic recovering of functionality of quantum cellular automata based on bi-dimeric square cells with violated condition of strong Coulomb repulsion

NARROW

Topics

A molecular ground electronic state with an occupied 5g spinor—The superheavy (E125)F molecule

Improved optimization for the neural-network quantum states and tests on the chromium dimer

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

A fast and smooth one-electron approach for investigating charge transfer states and D₁–D₀ crossings for systems with odd numbers of electrons

Reducing the time-step errors in diffusion Monte Carlo

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr₂O₂ and its singly charged cation

On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB⁻ anion

Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne

Observation of a long-lived triplet excited state and strong electron correlation effects in the copper oxide anion (CuO⁻) using cryogenic photoelectron imaging

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules

Ultraviolet photodissociation of Mg⁺–NO complex: Ion imaging of a reaction branching in the excited states

Electronic states and transitions of PrO and PrO⁺ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg_n (n=2–12) clusters

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

Electronic structure analysis of copper photoredox catalysts using the quasi-restricted orbital approach

Vibronic recovering of functionality of quantum cellular automata based on bi-dimeric square cells with violated condition of strong Coulomb repulsion

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