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.
A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors.
J Chem Phys;
158(9): 094306, 2023 Mar 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36889958
3.
Solvent effects on the NMR shieldings of stacked DNA base pairs.
Phys Chem Chem Phys;
24(30): 18150-18160, 2022 Aug 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35861154
4.
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
5.
Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments.
J Chem Phys;
157(8): 084306, 2022 Aug 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36050029
6.
Relativistic and QED corrections to one-bond indirect nuclear spin-spin couplings in X2 2+ and X3 2+ ions (X = Zn, Cd, Hg).
J Chem Phys;
157(6): 064103, 2022 Aug 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35963730
7.
Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations.
J Chem Inf Model;
60(2): 722-730, 2020 02 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31877038
8.
On the quantum origin of few response properties.
J Chem Phys;
153(22): 221101, 2020 Dec 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33317293
9.
Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives.
Phys Chem Chem Phys;
21(36): 19742-19754, 2019 Sep 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31378797
10.
Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules.
J Chem Phys;
150(18): 184301, 2019 May 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31091909
11.
Polarization propagator theory and the entanglement between MO excitations.
Phys Chem Chem Phys;
20(38): 24832-24842, 2018 Oct 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30229764
12.
QED effects on individual atomic orbital energies.
J Chem Phys;
148(13): 134101, 2018 Apr 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29626907
13.
Breit corrections to individual atomic and molecular orbital energies.
J Chem Phys;
148(4): 044113, 2018 Jan 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29390844
14.
Intermolecular magnetic interactions in stacked DNA base pairs.
Phys Chem Chem Phys;
19(40): 27817-27827, 2017 Oct 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28990030
15.
Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).
Phys Chem Chem Phys;
18(3): 1537-50, 2016 Jan 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26670708
16.
Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework.
Phys Chem Chem Phys;
18(34): 23572-86, 2016 Aug 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27506822
17.
Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions.
Chemistry;
21(50): 18138-55, 2015 Dec 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26442441
18.
Theoretical analysis of NMR shieldings of group-11 metal halides on MX (M = Cu, Ag, Au; X = H, F, Cl, Br, I) molecular systems, and the appearance of quasi instabilities on AuF.
Phys Chem Chem Phys;
17(38): 25516-24, 2015 Oct 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26364677
19.
Toward a QFT-based theory of atomic and molecular properties.
Phys Chem Chem Phys;
16(10): 4420-38, 2014 Mar 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24281160
20.
Relativistic and electron-correlation effects on the nuclear magnetic resonance shieldings of molecules containing tin and lead atoms.
J Phys Chem A;
118(36): 7863-75, 2014 Sep 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25110942