Detalhe da pesquisa
1.
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes.
Phys Chem Chem Phys
; 26(8): 6794-6805, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38323625
2.
Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L.
Saudi Pharm J
; 32(2): 101936, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38261938
3.
Internal B â O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes.
Inorg Chem
; 62(18): 7061-7068, 2023 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37121904
4.
Mechanochemical arylative detrifluoromethylation of trifluoromethylarenes.
Org Biomol Chem
; 21(32): 6549-6555, 2023 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37523214
5.
Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane - a new class of high performance second order nonlinear optical materials.
Phys Chem Chem Phys
; 25(6): 4732-4742, 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36662154
6.
Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory.
Phys Chem Chem Phys
; 25(30): 20430-20450, 2023 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37466347
7.
Photophysical and biological aspects of α, ß-unsaturated ketones: Experimental and in silico approach.
J Biochem Mol Toxicol
; 37(10): e23433, 2023 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-37394811
8.
Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages.
J Phys Chem A
; 127(19): 4245-4258, 2023 May 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37155274
9.
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study.
Molecules
; 28(4)2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36838816
10.
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation.
Molecules
; 28(10)2023 May 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37241800
11.
Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors.
Molecules
; 28(2)2023 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36677616
12.
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes.
Molecules
; 28(17)2023 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37687112
13.
Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis.
J Mol Liq
; 382: 121904, 2023 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37151376
14.
Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19.
Chem Zvesti
; 76(10): 6271-6285, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35757111
15.
Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller.
Phys Chem Chem Phys
; 23(14): 8557-8570, 2021 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876018
16.
Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine.
Molecules
; 24(14)2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31319634
17.
Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.
Chirality
; 29(10): 634-647, 2017 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-28810058
18.
Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities.
Molecules
; 22(2)2017 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28134790
19.
Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies.
J Fluoresc
; 26(4): 1447-55, 2016 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-27220512
20.
An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.
Phys Chem Chem Phys
; 18(28): 19236-47, 2016 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27375267