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1.
Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses.
Front Chem
; 11: 1209428, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37448855
2.
Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies.
Heliyon
; 9(11): e21040, 2023 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-37954267
3.
A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking.
RSC Adv
; 13(48): 34064-34077, 2023 Nov 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-38019986
4.
Crystal structure of 4-(2-meth-oxy-phen-yl)piper-azin-1-ium 3,5-dintrosalicylate.
Acta Crystallogr E Crystallogr Commun
; 78(Pt 8): 774-778, 2022 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35974824
5.
Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in N'-(Adamantan-2-ylidene)hydrazide Derivatives.
ACS Omega
; 7(12): 10608-10621, 2022 Mar 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-35382346
6.
X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.
J Biomol Struct Dyn
; 40(6): 2530-2545, 2022 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-33150854
7.
Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations.
ACS Omega
; 7(38): 34506-34520, 2022 Sep 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-36188268
8.
Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl N'-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis.
ACS Omega
; 6(41): 27026-27037, 2021 Oct 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-34693122
9.
Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.
ACS Omega
; 6(10): 6996-7007, 2021 Mar 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-33748613
10.
Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.
ACS Omega
; 6(7): 4816-4830, 2021 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-33644590
11.
Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis.
RSC Adv
; 10(17): 9840-9853, 2020 Mar 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-35498588
12.
Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.
RSC Adv
; 10(60): 36806-36817, 2020 Oct 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35517953
13.
Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push-Pull Bromide Salts.
ChemistryOpen
; 8(4): 483-496, 2019 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-31019874
14.
Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies.
RSC Adv
; 9(21): 12085-12096, 2019 Apr 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-35517007
15.
A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterization and DFT calculations.
RSC Adv
; 9(49): 28704-28717, 2019 Sep 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35529660
16.
Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds.
Front Chem
; 11: 1326955, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-38033472
17.
Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.
J Mol Model
; 19(5): 2015-26, 2013 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-23053012
18.
Synthesis, Characterization and Photophysical Properties of Pyridine-Carbazole Acrylonitrile Derivatives.
Materials (Basel)
; 4(3): 562-574, 2011 Mar 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-28880006
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