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Journal Articles

Towards structural optimization of gold nanoclusters with quantum Monte Carlo

Juha Tiihonen, Hannu Häkkinen

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

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

J. Chem. Phys. 159, 104307 (2023)

https://doi.org/10.1063/5.0165830

Published: September 2023

View article titled, The 103Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex

Includes: Supplementary data

Journal Articles

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

Andreas Nyvang, Jeppe Olsen

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

Journal Articles

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

Houston H. Smith, Brian J. Esselman, Samuel A. Wood, John F. Stanton, R. Claude Woods, Robert J. McMahon

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

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

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

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

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

Journal Articles

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

Nobuki Inoue, Takahito Nakajima

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

Journal Articles

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

Juan J. Aucar, Alejandro F. Maldonado, Juan I. Melo

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

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

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

Journal Articles

Continuous absorption and emission of light by the heteronuclear rare gas (ArXe)⁺ and (KrXe)⁺ ions

A. A. Narits, K. S. Kislov, V. S. Lebedev

J. Chem. Phys. 157, 204307 (2022)

https://doi.org/10.1063/5.0118068

Published: November 2022

View article titled, Continuous absorption and emission of light by the heteronuclear rare gas (ArXe)+ and (KrXe)+ ions

Includes: Supplementary data

Journal Articles

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta

J. Chem. Phys. 157, 204106 (2022)

https://doi.org/10.1063/5.0125868

Published: November 2022

View article titled, A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Includes: Supplementary data

Journal Articles

Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities

M. Rodríguez-Mayorga, D. Keizer, K. J. H. Giesbertz, L. Visscher

J. Chem. Phys. 157, 194301 (2022)

https://doi.org/10.1063/5.0127190

Published: November 2022

View article titled, Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities

Journal Articles

A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group

Huanchen Zhai, Garnet Kin-Lic Chan

J. Chem. Phys. 157, 164108 (2022)

https://doi.org/10.1063/5.0107805

Published: October 2022

View article titled, A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group

Includes: Supplementary data

Journal Articles

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue

J. Chem. Phys. 157, 114106 (2022)

https://doi.org/10.1063/5.0095112

Published: September 2022

View article titled, Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Journal Articles

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Nicolás O. Foglia, Dimitrios Maganas, Frank Neese

J. Chem. Phys. 157, 084120 (2022)

https://doi.org/10.1063/5.0094709

Published: August 2022

View article titled, Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Includes: Supplementary data

Journal Articles

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Abdulrahman Y. Zamani, Hrant P. Hratchian

J. Chem. Phys. 157, 084115 (2022)

https://doi.org/10.1063/5.0100638

Published: August 2022

View article titled, Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Journal Articles

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Włodzimierz Makulski, Juan J. Aucar, Gustavo A. Aucar

J. Chem. Phys. 157, 084306 (2022)

https://doi.org/10.1063/5.0096523

Published: August 2022

View article titled, Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

Journal Articles

Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

Linfeng Ye, Hao Wang, Yong Zhang, Wenjian Liu

J. Chem. Phys. 157, 074106 (2022)

https://doi.org/10.1063/5.0106250

Published: August 2022

View article titled, Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

Includes: Supplementary data

Journal Articles

Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (X = Zn, Cd, Hg)

Mariano T. Colombo Jofré, Karol Kozioł, I. Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A. Aucar

J. Chem. Phys. 157, 064103 (2022)

https://doi.org/10.1063/5.0095586

Published: August 2022

View article titled, Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (X = Zn, Cd, Hg)

Includes: Supplementary data

Journal Articles

From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium

Edison Florez, Odile R. Smits, Jan-Michael Mewes, Paul Jerabek, Peter Schwerdtfeger

J. Chem. Phys. 157, 064304 (2022)

https://doi.org/10.1063/5.0097642

Published: August 2022

View article titled, From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium

Includes: Supplementary data

NARROW

Topics

Towards structural optimization of gold nanoclusters with quantum Monte Carlo

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

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

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

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

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

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

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

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

Continuous absorption and emission of light by the heteronuclear rare gas (ArXe)⁺ and (KrXe)⁺ ions

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities

A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (X = Zn, Cd, Hg)

From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium

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