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Journal Articles

Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling

Chima S. Chibueze, Lucas Visscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094112 (2024)
https://doi.org/10.1063/5.0226870
Published: September 2024
View article titled, Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall, Lan Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054105 (2024)
https://doi.org/10.1063/5.0217762
Published: August 2024
View article titled, A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
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Journal Articles

A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules

Kamal Majee, Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K. Nayak, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034101 (2024)
https://doi.org/10.1063/5.0207091
Published: July 2024
View article titled, A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules
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Journal Articles

Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)

Eunji Park, Jeongmin Park, Ingyeong Kim, Jungyoon Kim, Wonil Seo, Rajesh K. Yadav, Joonghan Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224307 (2024)
https://doi.org/10.1063/5.0207127
Published: June 2024
View article titled, Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)
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Journal Articles

Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements

Mengsa Wang, Yuzhi Zhou, Han Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204109 (2024)
https://doi.org/10.1063/5.0207853
Published: May 2024
View article titled, Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements
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Journal Articles

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Patrick R. Batista, Lucas C. Ducati, Jochen Autschbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114307 (2024)
https://doi.org/10.1063/5.0196853
Published: March 2024
View article titled, Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by <em>ab initio</em> molecular dynamics and two- vs four-component density functional NMR calculations
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Includes: Supplementary data
Journal Articles

Relativistic effect influencing the diverse bonding character of the interfacial Ag staple motifs in thiolate-protected nanoclusters

Endong Wang, Yi Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114305 (2024)
https://doi.org/10.1063/5.0186422
Published: March 2024
View article titled, Relativistic effect influencing the diverse bonding character of the interfacial Ag staple motifs in thiolate-protected nanoclusters
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Includes: Supplementary data
Journal Articles

Unified construction of relativistic Hamiltonians

Wenjian Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084111 (2024)
https://doi.org/10.1063/5.0188794
Published: February 2024
View article titled, Unified construction of relativistic Hamiltonians
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Journal Articles

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

Editor’s Pick
Chaoqun Zhang, Xuechen Zheng, Junzi Liu, Ayush Asthana, Lan Cheng
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234801 (2023)
https://doi.org/10.1063/5.0180424
Published: December 2023
View article titled, <sc>Block2</sc>: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
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Journal Articles

Towards structural optimization of gold nanoclusters with quantum Monte Carlo

Juha Tiihonen, Hannu Häkkinen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174301 (2023)
https://doi.org/10.1063/5.0174383
Published: November 2023
View article titled, Towards structural optimization of gold nanoclusters with quantum Monte Carlo
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Includes: Supplementary data
Journal Articles

The 103Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex

Harry Harbor-Collins, Mohamed Sabba, Gamal Moustafa, Bonifac Legrady, Murari Soundararajan, Markus Leutzsch, Malcolm H. Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104307 (2023)
https://doi.org/10.1063/5.0165830
Published: September 2023
View article titled, The <sup>103</sup>Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex
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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

Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene

Editor’s Pick
Houston H. Smith, Brian J. Esselman, Samuel A. Wood, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244304 (2023)
https://doi.org/10.1063/5.0154770
Published: June 2023
View article titled, Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene
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Includes: Supplementary data
Journal Articles

Electron affinity of atomic scandium and yttrium and excited states of their negative ions

Rui Zhang, Yuzhu Lu, Rulin Tang, Chuangang Ning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084303 (2023)
https://doi.org/10.1063/5.0124882
Published: February 2023
View article titled, Electron affinity of atomic scandium and yttrium and excited states of their negative ions
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Journal Articles

The core ionization energies calculated by delta SCF and Slater’s transition state theory

Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064112 (2023)
https://doi.org/10.1063/5.0140032
Published: February 2023
View article titled, The core ionization energies calculated by delta SCF and Slater’s transition state theory
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Journal Articles

Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator

Nobuki Inoue, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044103 (2023)
https://doi.org/10.1063/5.0131926
Published: January 2023
View article titled, Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator
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Journal Articles

High order relativistic corrections on the electric field gradient within the LRESC formalism

Juan J. Aucar, Alejandro F. Maldonado, Juan I. Melo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244105 (2022)
https://doi.org/10.1063/5.0124701
Published: December 2022
View article titled, High order relativistic corrections on the electric field gradient within the LRESC formalism
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Includes: Supplementary data
Journal Articles

Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters

Barthélémy Pradines, Benjamin Cahier, Nicolas Suaud, Nathalie Guihéry
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 204308 (2022)
https://doi.org/10.1063/5.0116709
Published: November 2022
View article titled, Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters
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