Detalhe da pesquisa
1.
Green Chemistry in the Synthesis of Pharmaceuticals.
Chem Rev
; 122(3): 3637-3710, 2022 02 09.
Artigo
Inglês
| MEDLINE | ID: mdl-34910451
2.
Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study.
Molecules
; 29(7)2024 Apr 01.
Artigo
Inglês
| MEDLINE | ID: mdl-38611860
3.
Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism.
J Chem Inf Model
; 63(11): 3404-3422, 2023 06 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37216421
4.
Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study.
Phys Chem Chem Phys
; 26(1): 493-503, 2023 Dec 21.
Artigo
Inglês
| MEDLINE | ID: mdl-38084040
5.
Role of Molecular Singlet Oxygen in Photochemical Degradation of NTO: DFT Study.
J Phys Chem A
; 127(12): 2688-2696, 2023 Mar 30.
Artigo
Inglês
| MEDLINE | ID: mdl-36940159
6.
Role of Hydroxyl Radical in Degradation of NTO: DFT Study.
J Phys Chem A
; 127(41): 8584-8594, 2023 Oct 19.
Artigo
Inglês
| MEDLINE | ID: mdl-37796737
7.
Impact of Internal Carotid Stenosis Treatment on Cerebral Blood Flow Volume: A Comparative Study between Preoperative and Postoperative Values.
Med Sci Monit
; 29: e941958, 2023 Dec 10.
Artigo
Inglês
| MEDLINE | ID: mdl-38071424
8.
CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida).
Arch Environ Contam Toxicol
; 84(4): 504-515, 2023 May.
Artigo
Inglês
| MEDLINE | ID: mdl-37202557
9.
Investigating the Effects of Donors and Alkyne Spacer on the Properties of Donor-Acceptor-Donor Xanthene-Based Dyes.
Molecules
; 28(13)2023 Jun 22.
Artigo
Inglês
| MEDLINE | ID: mdl-37446594
10.
The System of Self-Consistent Models: The Case of Henry's Law Constants.
Molecules
; 28(20)2023 Oct 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37894710
11.
Single site Fe on the (110) surface of γ-Al2O3: insights from a DFT study including the periodic boundary approach.
Phys Chem Chem Phys
; 23(12): 7164-7177, 2021 Mar 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33734242
12.
Theoretical DFT Study on the Mechanisms of CO/CO2 Conversion in Chemical Looping Catalyzed by Calcium Ferrite.
J Phys Chem A
; 125(37): 8159-8167, 2021 Sep 23.
Artigo
Inglês
| MEDLINE | ID: mdl-34505787
13.
Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to.
Mol Divers
; 25(1): 625-659, 2021 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-32880078
14.
How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
Toxicol Appl Pharmacol
; 408: 115276, 2020 12 01.
Artigo
Inglês
| MEDLINE | ID: mdl-33058887
15.
Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores.
J Phys Chem A
; 124(51): 10777-10786, 2020 Dec 24.
Artigo
Inglês
| MEDLINE | ID: mdl-33305579
16.
Relative Order of Acidity among Hydroxyl Groups of Oxyluciferin and Emission Light Colors in Aqueous Solution.
J Photochem Photobiol A Chem
; 3972020 Jun 15.
Artigo
Inglês
| MEDLINE | ID: mdl-32612342
17.
Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential.
Mol Cell Biochem
; 452(1-2): 133-140, 2019 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-30074137
18.
Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces.
Phys Chem Chem Phys
; 21(42): 23320-23328, 2019 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-31432803
19.
Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation.
J Phys Chem A
; 123(35): 7597-7608, 2019 Sep 05.
Artigo
Inglês
| MEDLINE | ID: mdl-31390208
20.
Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.
Ecotoxicol Environ Saf
; 185: 109733, 2019 Dec 15.
Artigo
Inglês
| MEDLINE | ID: mdl-31580980