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1.
Radial Behavior of Electrostatic Potentials of Atoms and Ions Revisited: Isotropy and Anisotropy.
Chemphyschem
; : e202400450, 2024 May 22.
Article
in English
| MEDLINE | ID: mdl-38775267
2.
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.
Article
in English
| MEDLINE | ID: mdl-36692209
3.
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.
Article
in English
| MEDLINE | ID: mdl-35383996
4.
Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan.
Molecules
; 27(21)2022 Oct 31.
Article
in English
| MEDLINE | ID: mdl-36364227
5.
Physicochemical analysis of wastewater generated from a coating industry in Mauritius.
Environ Monit Assess
; 194(10): 676, 2022 Aug 16.
Article
in English
| MEDLINE | ID: mdl-35974238
6.
Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations.
Chem Zvesti
; 76(3): 1471-1478, 2022.
Article
in English
| MEDLINE | ID: mdl-34744292
7.
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.
Article
in English
| MEDLINE | ID: mdl-31713259
8.
Photochemical Strain-Release-Driven Cyclobutylation of C(sp3 )-Centered Radicals.
Angew Chem Int Ed Engl
; 59(7): 2618-2622, 2020 02 10.
Article
in English
| MEDLINE | ID: mdl-31599038
9.
ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model.
J Comput Chem
; 40(3): 619-624, 2019 01 30.
Article
in English
| MEDLINE | ID: mdl-30144127
10.
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.
Article
in English
| MEDLINE | ID: mdl-31799552
11.
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.
Article
in English
| MEDLINE | ID: mdl-31584578
12.
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.
Article
in English
| MEDLINE | ID: mdl-30554293
13.
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.
Article
in English
| MEDLINE | ID: mdl-29164478
14.
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.
Article
in English
| MEDLINE | ID: mdl-28624971
15.
Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study.
J Fluoresc
; 27(3): 993-1007, 2017 May.
Article
in English
| MEDLINE | ID: mdl-28144800
16.
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.
Article
in English
| MEDLINE | ID: mdl-27730418
17.
Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides.
Molecules
; 22(1)2017 Jan 04.
Article
in English
| MEDLINE | ID: mdl-28054998
18.
Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide and Its Neodymium(III) and Thallium(III) Complexes.
Molecules
; 22(2)2017 Feb 22.
Article
in English
| MEDLINE | ID: mdl-28241439
19.
Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects.
Chemistry
; 22(13): 4431-9, 2016 Mar 18.
Article
in English
| MEDLINE | ID: mdl-26879231
20.
Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.
Chemistry
; 22(13): 4469-82, 2016 Mar 18.
Article
in English
| MEDLINE | ID: mdl-26880648