Detalhe da pesquisa
1.
A study of the thermodynamics and mechanisms of the atmospherically relevant reaction dimethyl sulphide (DMS) with atomic chlorine (Cl) in the absence and presence of water, using electronic structure methods.
Phys Chem Chem Phys
; 25(6): 4780-4793, 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36692209
2.
Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2-oxo-2-(4-oxo-4H-pyrido [1.2-a] pyrimidin-3-yl) polyazaheterocycle and ethylenediamine using bond evolution theory.
J Comput Chem
; 43(14): 972-985, 2022 05 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35383996
3.
Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan.
Molecules
; 27(21)2022 Oct 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36364227
4.
Physicochemical analysis of wastewater generated from a coating industry in Mauritius.
Environ Monit Assess
; 194(10): 676, 2022 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35974238
5.
Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations.
Chem Zvesti
; 76(3): 1471-1478, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-34744292
6.
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN 2 Reaction of NH 2 - and CH3 Cl.
J Comput Chem
; 41(4): 317-327, 2020 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31713259
7.
Photochemical Strain-Release-Driven Cyclobutylation of C(sp3 )-Centered Radicals.
Angew Chem Int Ed Engl
; 59(7): 2618-2622, 2020 02 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31599038
8.
ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model.
J Comput Chem
; 40(3): 619-624, 2019 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-30144127
9.
Correction: A colorimetric probe for the real-time naked eye detection of cyanide and hydroxide ions in tap water: experimental and theoretical studies.
Analyst
; 145(1): 295, 2019 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31799552
10.
A colorimetric probe for the real-time naked eye detection of cyanide and hydroxide ions in tap water: experimental and theoretical studies.
Analyst
; 144(21): 6422-6431, 2019 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31584578
11.
Molecular and NLO Properties of Red Fluorescent Coumarins - DFT Computations Using Long-Range Separated and Conventional Functionals.
J Fluoresc
; 29(1): 241-253, 2019 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-30554293
12.
Excited State and Non-linear Optical Properties of NIR Absorbing ß-Thiophene-Fused BF2-Azadipyrromethene Dyes-Computational Investigation.
J Fluoresc
; 28(1): 243-250, 2018 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-29164478
13.
ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations.
J Comput Aided Mol Des
; 31(7): 667-673, 2017 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-28624971
14.
Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study.
J Fluoresc
; 27(3): 993-1007, 2017 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-28144800
15.
A Fluoro-Chromogenic Sensor Based on Organic Molecular Framework for Cu2+ and F- in Aqueous Soluble DMSO.
J Fluoresc
; 27(1): 191-197, 2017 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-27730418
16.
Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides.
Molecules
; 22(1)2017 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28054998
17.
Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects.
Chemistry
; 22(13): 4431-9, 2016 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26879231
18.
Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.
Chemistry
; 22(13): 4469-82, 2016 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26880648
19.
Comprehensive DFT and TD-DFT Studies on the Photophysical Properties of 5,6-Dichloro-1,3-Bis(2-Pyridylimino)-4,7-Dihydroxyisoindole: A New Class of ESIPT Fluorophore.
J Fluoresc
; 26(5): 1805-12, 2016 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-27455833
20.
Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach.
J Fluoresc
; 26(4): 1295-307, 2016 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-27147227