scholarly journals DFT study of Anti Sars-Cov-2 EIDD-1931 and EIDD-2801 molecular structures

2020 ◽  
Author(s):  
Antonio L. de Almeida ◽  
João B. L. Martins
Keyword(s):  
Antiviral Activity ◽  
Electronic Properties ◽  
Molecular Structures ◽  
Basis Set ◽  
Dft Study ◽  
B3lyp Functional ◽  
Structural And Electronic Properties ◽  
The World

Scientists around the world are joining efforts in the study of the current SARS-CoV-2 virus and the Covid-19 disease. As a result, several compounds have been studied for the treatment of SARS-CoV-2, among them there are N4-hydroxycytidine prodrug (NHC; EIDD-1931), and EIDD-2801, that have shown antiviral activity against SARS-CoV-2. We have studied the structural and electronic properties of these molecules using B3LYP functional and aug-cc-pVDZ basis set.

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

2018 ◽  
Author(s):  
Ankush Bharti ◽  
Pooja Kapoor ◽  
Munish Sharma ◽  
Raman Sharma ◽  
P. K. Ahluwalia
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

scholarly journals Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

2017 ◽  
Vol 36 (1-2) ◽  
pp. 797-804
Author(s):  
Özgür Alver ◽  
Cemal Parlak ◽  
Mohamed I Elzagheid ◽  
Ponnadurai Ramasami
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Basis Set ◽  
Stable Complex ◽  
Absorption Mechanism ◽  
Boron Doped ◽  
Structural And Electronic Properties ◽  
Influence Of Water ◽  
Vibrational Bands ◽  
Silicon Doped

The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.

scholarly journals Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of meso-tetra(para-methoxy) and meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination compounds. Application in the catalytic degradation of methylene blue dye

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 6900-6918 ◽  
Author(s):  
Mouhieddinne Guergueb ◽  
Soumaya Nasri ◽  
Jihed Brahmi ◽  
Frédérique Loiseau ◽  
Florian Molton ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Cyclic Voltammetry ◽  
Electronic Properties ◽  
Catalytic Oxidation ◽  
Coordination Compounds ◽  
Molecular Structures ◽  
Blue Dye ◽  
Methylene Blue Dye ◽  
H Nmr ◽  
Structural And Electronic Properties

Preparation and UV/vis, IR, MS, 1H NMR, cyclic voltammetry and molecular structures of two new Co(ii) complexes with para-methoxy-phenyl and para-chloro meso-porphyrins and 4-cyanopyridine ligand (1–2). Catalytic oxidation data of MB dye using 1–2.

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

scholarly journals The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

2019 ◽  
Vol 21 (35) ◽  
pp. 19011-19025 ◽  
Author(s):  
Julien Engel ◽  
Samantha Francis ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Gold Particles ◽  
Support Materials ◽  
Structural And Electronic Properties

This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped

Li containing endohedral SWCNT: DFT study of the structural and electronic properties

2020 ◽  
Vol 110 ◽  
pp. 108108
Author(s):  
F.A. Zubieta-López ◽  
J.A. Díaz-Celaya ◽  
Srinivas Godavarthi ◽  
R. Falconi ◽  
E. Chigo-Anota ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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