Detalhe da pesquisa
1.
Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene.
Inorg Chem;
63(25): 11688-11699, 2024 Jun 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38850561
2.
Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols.
Org Biomol Chem;
22(13): 2580-2595, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38441115
3.
Dynamic and relativistic effects on Pt-Pt indirect spin-spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations.
J Chem Phys;
160(11)2024 Mar 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38497474
4.
Insight into the Structural and Emissive Behavior of a Three-Dimensional Americium(III) Formate Coordination Polymer.
Chemistry;
29(41): e202300077, 2023 Jul 20.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36973189
5.
Americium Oxalate: An Experimental and Computational Investigation of Metal-Ligand Bonding.
Inorg Chem;
62(12): 4814-4822, 2023 Mar 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36920249
6.
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives.
Phys Chem Chem Phys;
25(12): 8624-8630, 2023 Mar 22.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36891907
7.
Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations.
J Chem Phys;
158(5): 054306, 2023 Feb 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36754805
8.
Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding.
Inorg Chem;
61(45): 17963-17971, 2022 Nov 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36305869
9.
Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis.
Phys Chem Chem Phys;
23(22): 12864-12880, 2021 Jun 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34075921
10.
p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics.
Phys Chem Chem Phys;
23(35): 19659-19672, 2021 Sep 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34524295
11.
Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches.
J Phys Chem A;
123(40): 8583-8594, 2019 Oct 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31517493
12.
Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure.
Inorg Chem;
57(5): 2455-2471, 2018 Mar 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29436836
13.
The halogen effect on the 13C NMR chemical shift in substituted benzenes.
Phys Chem Chem Phys;
20(16): 11247-11259, 2018 Apr 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29632914
14.
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.
J Am Chem Soc;
139(31): 10843-10855, 2017 08 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28700221
15.
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms.
Chemistry;
23(61): 15355-15369, 2017 Nov 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28707416
16.
NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis.
Inorg Chem;
55(22): 12011-12023, 2016 Nov 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27802022
17.
NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)JHF coupling.
Phys Chem Chem Phys;
18(34): 24119-28, 2016 Aug 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27526856
18.
Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes.
Phys Chem Chem Phys;
17(29): 19315-24, 2015 Jul 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26138131
19.
Conformational Analysis and Electronic Interactions of Some 4'-Substituted-2-ethylthio-phenylacetates.
J Phys Chem A;
119(16): 3823-32, 2015 Apr 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25839322
20.
Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies.
J Phys Chem A;
118(9): 1748-58, 2014 Mar 06.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24533966