Mixed ramp-Gaussian basis sets for core-dependent properties: STO-RG and STO-R2G for Li-Ne

Autor: Cox, Claudia S., Zapata, Juan Camilo, McKemmish, Laura K.

The traditional Gaussian basis sets used in modern quantum chemistry lack an electron-nuclear cusp, and hence struggle to accurately describe core electron properties. A recently introduced novel type of basis set, mixed ramp-Gaussians, introduce a n

Externí odkaz: http://arxiv.org/abs/2005.01237

Computational Investigation of Adsorptive Removal of Pb²⁺ from Water by the UiO-66 Metal–Organic Framework: Comparison of Adsorption Sites on Defects and Functionalised Linkers.

Autor: Cox, Claudia S.¹ (AUTHOR), Cossich Galicia, Valeria² (AUTHOR), Lessio, Martina¹ (AUTHOR) martina.lessio@unsw.edu.au

Publikováno v: Australian Journal of Chemistry. 2022, Vol. 75 Issue 2, p142-154. 13p.

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Cation induced changes to the structure of cryptophane cages.

Autor: Lloyd Williams OH; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Cox CS; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Zhang MY; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Lessio M; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Rusli O; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Donald WA; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au., Jekimovs L; School of Chemistry and Physics, Queensland University of Technology, Brisbane 4001, Queensland, Australia., Marshall DL; Central Analytical Research Facility, Queensland University of Technology, Brisbane, 4001 Australia., Pfrunder MC; School of Chemistry and Physics, Queensland University of Technology, Brisbane 4001, Queensland, Australia.; Centre for Materials Science, Queensland University of Technology, Brisbane, 4001 Australia., Poad BLJ; School of Chemistry and Physics, Queensland University of Technology, Brisbane 4001, Queensland, Australia.; Central Analytical Research Facility, Queensland University of Technology, Brisbane, 4001 Australia., Brotin T; ENS Lyon, CNRS, Laboratoire de Chimie, UMR 5182, 46 Allée d'Italie, 69364 Lyon, France., Rijs NJ; School of Chemistry, UNSW Sydney, Sydney, NSW, 2052, Australia. n.rijs@unsw.edu.au.

Publikováno v: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2024 Oct 01. Date of Electronic Publication: 2024 Oct 01.