Detalhe da pesquisa
1.
Revisiting the bonding of the pentagonal-pyramidal C6H62+ and C6(CH3)62+ dications.
Phys Chem Chem Phys
; 25(48): 32922-32930, 2023 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38018412
2.
Naâ¯B bond in NaBH 3 - : An induced spin-polarized bond.
Chemphyschem
; 23(1): e202100676, 2022 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34708497
3.
A Theoretical Study of the C-X Bond Cleavage Mediated by Cob(II)Aloxime.
Molecules
; 27(21)2022 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36364105
4.
A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack.
J Comput Chem
; 42(12): 818-826, 2021 05 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33590912
5.
A Theoretical and Experimental Study on the Potential Luminescent and Biological Activities of Diaminodicyanoquinodimethane Derivatives.
Int J Mol Sci
; 22(1)2021 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33466251
6.
Effect of the Nucleophile's Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study.
Int J Mol Sci
; 22(13)2021 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-34206795
7.
Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective.
J Phys Chem A
; 124(2): 386-394, 2020 Jan 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31846329
8.
When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler?
Mol Divers
; 24(4): 913-932, 2020 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-31659696
9.
Theoretical Description of R-Xâ¯NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion.
Molecules
; 25(3)2020 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31991810
10.
Stability of "No-Pair Ferromagnetic" Lithium Clusters.
J Phys Chem A
; 123(45): 9721-9728, 2019 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31638808
11.
Evidence for indigenous nitrogen in sedimentary and aeolian deposits from the Curiosity rover investigations at Gale crater, Mars.
Proc Natl Acad Sci U S A
; 112(14): 4245-50, 2015 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25831544
12.
The electron localization as the information content of the conditional pair density.
J Chem Phys
; 144(24): 244104, 2016 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27369494
13.
Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms.
Int J Mol Sci
; 17(6)2016 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-27240357
14.
A general justification for hybrid functionals in DFT by means of linear response theory.
J Phys Condens Matter
; 34(19)2022 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35144254
15.
Dopamine Adsorption on Rutile TiO2(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles.
ACS Omega
; 7(5): 4185-4193, 2022 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35155912
16.
Removal of mercury(II) from aqueous solution by partially reduced graphene oxide.
Sci Rep
; 12(1): 6326, 2022 04 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35440687
17.
Comparative study of SARS-CoV-2 infection in different cell types: Biophysical-computational approach to the role of potential receptors.
Comput Biol Med
; 142: 105245, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35077937
18.
Adsorption of Mercury on Oxidized Graphenes.
Nanomaterials (Basel)
; 12(17)2022 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36080061
19.
Author Correction: Aeolian transport of viable microbial life across the Atacama Desert, Chile: Implications for Mars.
Sci Rep
; 10(1): 751, 2020 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31937865
20.
Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix.
J Phys Chem B
; 113(15): 5059-71, 2009 Apr 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-19317470