Detalhe da pesquisa
1.
Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands.
Phys Chem Chem Phys
; 25(7): 5592-5601, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36727265
2.
Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(H2O)1-6](aq)2+: Insights from Relativistic Effects and Free Energy Analysis.
J Phys Chem A
; 127(39): 8032-8049, 2023 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37672217
3.
The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals.
J Phys Chem A
; 126(50): 9519-9534, 2022 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36512732
4.
Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
J Comput Chem
; 35(31): 2272-8, 2014 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25345784
5.
Understanding the nature of bonding interactions in the carbonic acid dimers.
J Mol Model
; 25(1): 20, 2019 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30610383