Detalhe da pesquisa
1.
Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor.
J Mol Struct
; 1281: 135110, 2023 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36785704
2.
Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process.
Molecules
; 28(2)2023 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36677711
3.
Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment.
Molecules
; 27(19)2022 Oct 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-36235119
4.
Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations.
Molecules
; 25(12)2020 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32580359
5.
Fullerene C24 as a potential carrier of ephedrine drug - a computational study of interactions and influence of temperature.
Phys Chem Chem Phys
; 21(42): 23329-23337, 2019 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31616869
6.
Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties.
Phys Chem Chem Phys
; 18(4): 2859-70, 2016 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26732688
7.
Self-assembling, reactivity and molecular dynamics of fullerenol nanoparticles.
Phys Chem Chem Phys
; 19(1): 135-144, 2016 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27905595
8.
Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2H-pyran-2-ones: chemical synthesis, spectroscopy and computational studies.
RSC Adv
; 14(24): 16960-16970, 2024 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38799213
9.
Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics.
ACS Omega
; 9(7): 7424-7438, 2024 Feb 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-38405509
10.
Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations.
Pharmaceuticals (Basel)
; 16(1)2023 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36678622
11.
Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode.
Nanomaterials (Basel)
; 12(11)2022 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35683756
12.
Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study.
J Biomol Struct Dyn
; 40(5): 2316-2326, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-33107782
13.
Evaluation of Photocatalytic Performance of Nano-Sized Sr0.9La0.1TiO3 and Sr0.25Ca0.25Na0.25Pr0.25TiO3 Ceramic Powders for Water Purification.
Nanomaterials (Basel)
; 12(23)2022 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36500815
14.
Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase.
J Biomol Struct Dyn
; 40(21): 10952-10961, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-34278966
15.
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations.
J Mol Model
; 27(8): 217, 2021 Jul 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34218339
16.
Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity.
Sci Total Environ
; 768: 144991, 2021 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33736306
17.
Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol: Experimental and computational modeling approach.
J Hazard Mater
; 393: 122490, 2020 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32197201
18.
Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools.
Spectrochim Acta A Mol Biomol Spectrosc
; 224: 117414, 2020 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31376725
19.
Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron.
Spectrochim Acta A Mol Biomol Spectrosc
; 228: 117580, 2020 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31748158
20.
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.
Spectrochim Acta A Mol Biomol Spectrosc
; 222: 117188, 2019 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176999