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Journal Articles

What have the XH 4 + (X = C, Si, Ge) ions in common? An updated summary

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Tanmoy Mondal, Alberto Guerra-Barroso, Jianjun Fang, Jing Li, António J. C. Varandas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114309 (2025)
https://doi.org/10.1063/5.0252880
Published: March 2025
View articletitled, What have the XH 4 + (X = C, Si, Ge) ions in common? An updated summary
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Journal Articles

A static quantum embedding scheme based on coupled cluster theory

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Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley, Lin Lin, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164107 (2024)
https://doi.org/10.1063/5.0214065
Published: October 2024
View articletitled, A static quantum embedding scheme based on coupled cluster theory
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Journal Articles

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

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T. Mondal, A. J. C. Varandas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234302 (2024)
https://doi.org/10.1063/5.0213425
Published: June 2024
View articletitled, On the rearrangement and dissociation mechanism of SiH 4 + in its triply-degenerate ground state
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Journal Articles

ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

Editor’s PickOpen Access
James D. Green, Timothy J. H. Hele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164110 (2024)
https://doi.org/10.1063/5.0191373
Published: April 2024
View articletitled, ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals
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Includes: Supplementary data
Journal Articles

Nested gausslet basis sets

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Steven R. White, Michael J. Lindsey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234112 (2023)
https://doi.org/10.1063/5.0180092
Published: December 2023
View articletitled, Nested gausslet basis sets
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Journal Articles

How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2

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Jiří Hostaš, Kevin O. Pérez-Becerra, Patrizia Calaminici, Lizandra Barrios-Herrera, Maicon Pierre Lourenço, Alain Tchagang, Dennis R. Salahub, Andreas M. Köster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184301 (2023)
https://doi.org/10.1063/5.0169409
Published: November 2023
View articletitled, How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
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Includes: Supplementary data
Journal Articles

Derivation and reinterpretation of the Fermi–Amaldi functional

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Ivan P. Bosko, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 131101 (2023)
https://doi.org/10.1063/5.0166358
Published: October 2023
View articletitled, Derivation and reinterpretation of the Fermi–Amaldi functional
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Journal Articles

Entanglement coupled cluster theory: Exact spin-adaptation

Open Access
Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224114 (2023)
https://doi.org/10.1063/5.0144694
Published: June 2023
View articletitled, Entanglement coupled cluster theory: Exact spin-adaptation
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Journal Articles

A geminal theory based on the generalized electron pairing

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Kaho Nakatani, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 211104 (2023)
https://doi.org/10.1063/5.0152555
Published: June 2023
View articletitled, A geminal theory based on the generalized electron pairing
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Journal Articles

The Grassmann interpolation method for spin-unrestricted open-shell systems

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Jake A. Tan, Ka Un Lao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214104 (2023)
https://doi.org/10.1063/5.0153440
Published: June 2023
View articletitled, The Grassmann interpolation method for spin-unrestricted open-shell systems
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Includes: Supplementary data
Journal Articles

A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system

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Tibor Győri, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034301 (2023)
https://doi.org/10.1063/5.0133978
Published: January 2023
View articletitled, A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system
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Includes: Supplementary data
Journal Articles

How good are recent density functionals for ground and excited states of one-electron systems?

Open Access
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174113 (2022)
https://doi.org/10.1063/5.0120515
Published: November 2022
View articletitled, How good are recent density functionals for ground and excited states of one-electron systems?
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Includes: Supplementary data
Journal Articles

Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets

Editor’s PickAvailable to Purchase
Pavel Pokhilko, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144101 (2022)
https://doi.org/10.1063/5.0114080
Published: October 2022
View articletitled, Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
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Includes: Supplementary data
Journal Articles

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

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David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 126101 (2022)
https://doi.org/10.1063/5.0114858
Published: September 2022
View articletitled, Atomic isotropic hyperfine properties for second row elements (Al–Cl)
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Includes: Supplementary data
Journal Articles

Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations

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Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044106 (2022)
https://doi.org/10.1063/5.0097333
Published: August 2022
View articletitled, Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations
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Includes: Supplementary data
Journal Articles

Extraction of local spin-coupled states by second quantized operators

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Kaho Nakatani, Masahiro Higashi, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014112 (2022)
https://doi.org/10.1063/5.0092834
Published: July 2022
View articletitled, Extraction of local spin-coupled states by second quantized operators
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Includes: Supplementary data
Journal Articles

Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems

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Elías Ríos, Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Gustavo E. Massaccesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014102 (2022)
https://doi.org/10.1063/5.0088125
Published: July 2022
View articletitled, Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems
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Includes: Supplementary data
Journal Articles

A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

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David A. Kreplin, Hans-Joachim Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214111 (2022)
https://doi.org/10.1063/5.0094292
Published: June 2022
View articletitled, A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations
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Includes: Supplementary data
Journal Articles

A power series approximation in symmetry projected coupled cluster theory

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Ruiheng Song, Thomas M. Henderson, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104105 (2022)
https://doi.org/10.1063/5.0080165
Published: March 2022
View articletitled, A power series approximation in symmetry projected coupled cluster theory
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Journal Articles

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

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David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 034304 (2022)
https://doi.org/10.1063/5.0080155
Published: January 2022
View articletitled, Atomic isotropic hyperfine properties for first row elements (B–F) revisited
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Includes: Supplementary data