Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate

(2020) Olfa Noureddine et al.   JOURNAL OF MOLECULAR STRUCTURE

A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization

(2020) Mariem Tahenti et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

(2020) Abir Sagaama et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations

(2020) Takoua Ben Issa et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

(2020) Olfa Noureddine et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative

(2020) Olfa Noureddine et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

A proton transfer compound template phenylethylamine: Synthesis, a collective experimental and theoretical investigations

(2019) Sofian Gatfaoui et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, docking and spectroscopic studies of a new piperazine derivative, 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)

(2019) Olfa Noureddine et al.   JOURNAL OF MOLECULAR STRUCTURE

Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

(2018) Houcine Ghalla et al.   COMPUTATIONAL MATERIALS SCIENCE

Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate

(2014) S. Muthu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO–LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods

(2013) S. Renuga et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

(2010) Daniel Seeliger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Reduction of Immune Activation with Chloroquine Therapy during Chronic HIV Infection

(2010) S. M. Murray et al.   JOURNAL OF VIROLOGY

Intermolecular Interactions in Crystalline Hydroxychloroquine Sulfate in Comparison with Those in Selected Antimalarial Drugs

(2008) Agata Semeniuk et al.   JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY