Detalhe da pesquisa
1.
A DFT Study of the Reaction of Acrylamide with L-Cysteine and L-Glutathione.
Molecules
; 27(23)2022 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36500312
2.
QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates.
Molecules
; 27(17)2022 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36080298
3.
Mechanosynthesis of Photochromic Oligophenyleneimines: Optical, Electrochemical and Theoretical Studies.
Molecules
; 24(5)2019 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30823371
4.
Determination of antibiotics in feedstuff samples by microemulsion electrokinetic chromatography using fullerene as additive.
Electrophoresis
; 39(17): 2228-2235, 2018 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29876943
5.
A new computational model for the prediction of toxicity of phosphonate derivatives using QSPR.
Mol Divers
; 22(2): 269-280, 2018 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-29532429
6.
Density Functional Theory and Electrochemical Studies: Structure-Efficiency Relationship on Corrosion Inhibition.
J Chem Inf Model
; 55(11): 2391-402, 2015 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-26505207
7.
Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach.
ChemistryOpen
; : e202400062, 2024 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38607955
8.
Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates.
J Mol Model
; 29(7): 217, 2023 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37380915
9.
Assessment of Simultaneous Global Optimization of Geometry and Total Spin of Small Iron Clusters.
J Chem Theory Comput
; 18(7): 4565-4573, 2022 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35678385
10.
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory.
J Mol Model
; 28(8): 238, 2022 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35906451
11.
Effects of bentonite on p-methoxybenzyl acetate: a theoretical model for oligomerization via an electrophilic-substitution mechanism.
Molecules
; 16(2): 1761-75, 2011 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21339711
12.
The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT.
J Mol Graph Model
; 104: 107852, 2021 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33556645
13.
Mathematical Models Generated for the Prediction of Corrosion Inhibition Using Different Theoretical Chemistry Simulations.
Materials (Basel)
; 13(24)2020 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33322539
14.
Spectroscopic studies and molecular modelling of the aflatoxin M1-bovine α-lactalbumin complex formation.
J Photochem Photobiol B
; 209: 111957, 2020 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-32682284
15.
A theoretical and experimental approach to evaluate zein-calcium interaction in nixtamalization process.
Food Chem
; 297: 124995, 2019 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31253267
16.
Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60).
J Mol Model
; 23(12): 342, 2017 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29143152
17.
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.
J Mol Model
; 22(12): 296, 2016 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-27889884
18.
Activation of aldehydes by exocyclic iridium(i)-η4:π2-diene complexes derived from 1,3-oxazolidin-2-ones.
Dalton Trans
; 45(42): 16878-16888, 2016 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27711810
19.
Synthesis of Ir(III) complexes with Tp(Me2) and acac ligands and their reactivity with electrophiles.
Dalton Trans
; 44(31): 13881-9, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26148543
20.
Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.
J Mol Model
; 21(9): 224, 2015 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-26252971