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Ab Initio Calculation of Coupling-Constant Averaged Exchange-Correlation Holes for Spherically Symmetric Atoms.

Autor: Hou L; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States., Irons TJP; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom., Wang Y; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States., Furness JW; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States., Wibowo-Teale AM; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom., Sun J; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Oct 03; Vol. 128 (39), pp. 8521-8532. Date of Electronic Publication: 2024 Sep 23.

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

Autor: Wibowo-Teale M; School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. meilani.wibowo@nottingham.ac.uk., Huynh BC; School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. meilani.wibowo@nottingham.ac.uk., Wibowo-Teale AM; School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. meilani.wibowo@nottingham.ac.uk., De Proft F; Research group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. pgeerlin@vub.be., Geerlings P; Research group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. pgeerlin@vub.be.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 May 29; Vol. 26 (21), pp. 15156-15180. Date of Electronic Publication: 2024 May 29.

Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms.

Autor: Hou L; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Irons TJP; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom., Wang Y; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Furness JW; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Wibowo-Teale AM; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, N-0315 Oslo, Norway., Sun J; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Jan 07; Vol. 160 (1).