Detalhe da pesquisa
1.
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies.
Phys Chem Chem Phys
; 25(8): 6247-6252, 2023 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36757284
2.
Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells.
Phys Chem Chem Phys
; 20(45): 28685-28698, 2018 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30411098
3.
A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface.
Phys Chem Chem Phys
; 19(10): 7399-7409, 2017 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-28243636
4.
CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.
Phys Chem Chem Phys
; 19(29): 19478-19486, 2017 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-28718470
5.
A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite.
Phys Chem Chem Phys
; 18(16): 11297-305, 2016 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27052997
6.
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study.
J Mol Graph Model
; 123: 108515, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37220699
7.
Quantum Mechanical Elucidation on [3+2] cycloaddition reaction of aryl nitrile oxide with cyclopentenones.
J Mol Graph Model
; 120: 108421, 2023 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36706571
8.
Exploring the peri- and stereo- selectivities of the cycloaddition reaction of 2-(2- dimethylaminovinyl)-1-benzopyran-4-one with N-phenylmaleimide (NPM) and dimethylacetylenedicarboxylate (DMAD) - A DFT study.
J Mol Graph Model
; 121: 108451, 2023 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36924702
9.
A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives.
J Mol Graph Model
; 120: 108418, 2023 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36709702
10.
A DFT Mechanistic Study on Base-Catalyzed Cleavage of the ß-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization.
Front Chem
; 10: 793759, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35252111
11.
A DFT mechanistic study on oxidative dehydrogenative Diels-Alder reaction of alkylbenzenes.
J Mol Graph Model
; 104: 107839, 2021 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33524922
12.
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study.
J Mol Model
; 27(9): 248, 2021 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-34387742
13.
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation.
J Mol Graph Model
; 109: 108036, 2021 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34614454
14.
A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines.
J Mol Graph Model
; 109: 108033, 2021 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34534890
15.
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study.
J Mol Model
; 27(10): 287, 2021 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34532750
16.
Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study.
J Mol Graph Model
; 100: 107672, 2020 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32659628
17.
Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes.
J Mol Model
; 26(11): 314, 2020 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-33098013
18.
Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study.
J Mol Graph Model
; 98: 107616, 2020 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32302937
19.
DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N'-heterocycles.
J Mol Model
; 26(2): 36, 2020 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31989273
20.
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study.
J Mol Graph Model
; 101: 107713, 2020 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32882633