Detalhe da pesquisa
1.
Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity.
J Phys Chem A
; 128(10): 1902-1912, 2024 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38437616
2.
Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions.
Molecules
; 29(8)2024 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38675590
3.
Mechanistic Insight toward Understanding the Role of Charge in Thiourea Organocatalysis.
J Org Chem
; 85(2): 585-593, 2020 01 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31790584
4.
Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions.
J Phys Chem A
; 124(1): 2-11, 2020 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31809051
5.
Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms.
Phys Chem Chem Phys
; 21(19): 10163-10170, 2019 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31062769
6.
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement.
J Org Chem
; 83(11): 5969-5974, 2018 06 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29486121
7.
Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.
Phys Chem Chem Phys
; 19(22): 14512-14519, 2017 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28537305
8.
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.
Phys Chem Chem Phys
; 17(27): 17797-808, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26089126
9.
Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems.
Phys Chem Chem Phys
; 16(28): 14489-95, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24618654
10.
The mechanism of chemisorption of hydrogen atom on graphene: insights from the reaction force and reaction electronic flux.
J Chem Phys
; 141(13): 134701, 2014 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25296822
11.
Antioxidant Capacity of Free and Peptide Tryptophan Residues Determined by the ORAC (Oxygen Radical Absorbance Capacity) Assay Is Modulated by Radical-Radical Reactions and Oxidation Products.
Foods
; 12(23)2023 Dec 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38231845
12.
A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction?
J Phys Chem A
; 116(26): 7074-81, 2012 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-22630353
13.
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene.
J Mol Model
; 26(3): 61, 2020 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32088811
14.
A surface functionalized with per-(6-amino-6-deoxy)-ß-cyclodextrin for potential organic pollutant removal from water.
Carbohydr Polym
; 233: 115865, 2020 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32059912
15.
Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-π and σ Interactions.
ACS Omega
; 4(21): 19452-19461, 2019 Nov 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31763569
16.
An extension of the Marcus equation: the Marcus potential energy function.
J Mol Model
; 24(4): 104, 2018 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-29572692
17.
Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics.
Photochem Photobiol
; 83(3): 511-9, 2007.
Artigo
em Inglês
| MEDLINE | ID: mdl-17132068
18.
Reaction electronic flux and its role in DNA intramolecular proton transfers.
J Mol Model
; 22(6): 145, 2016 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-27256316
19.
Efficacy of Acetic Acid against Listeria monocytogenes Attached to Poultry Skin during Refrigerated Storage.
Foods
; 3(3): 527-540, 2014 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-28234335
20.
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux.
J Mol Model
; 20(9): 2353, 2014 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-25135065