Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

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

(2021) Olfa Noureddine et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

(2020) Feride Akman et al.   JOURNAL OF MOLECULAR MODELING

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

Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound

(2020) Ikram Jomaa et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate)

(2020) Sofian Gatfaoui et al.   SOLID STATE SCIENCES

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

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

Effect of the phosphonomethylene moiety on the structural, vibrational, energetic, thermodynamic and optical proprieties of ((Phenylcarbamoylmethyl-phosphonomethyl-amino)-methyl)-phosphonic acid: DFT investigation

(2020) Imene Kirouani et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach

(2020) Seema Shukla et al.   JOURNAL OF MOLECULAR STRUCTURE

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

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine

(2020) S. Janani et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations and thermal properties of a new anilinium derivative chlorostannate(IV) hybrid compound

(2019) Sofiane Bouacida et al.   JOURNAL OF MOLECULAR STRUCTURE

Electronic and vibrational spectroscopic (FT-IR and FT-Raman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) and HOMO/LUMO/MEP analysis on the structure of l -serine methyl ester hydrogen chloride

(2018) G. Nageswari et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis and characterization of p -xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties

(2018) S. Gatfaoui et al.   JOURNAL OF MOLECULAR STRUCTURE

Quantum chemical calculation (RDG) of molecular structural evaluation, Hirshfeld, DSSC and docking studies of 4-nitrophenylacetic acid

(2017) M. Kavimani et al.   JOURNAL OF MOLECULAR STRUCTURE

Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

(2015) Arun Sethi et al.   JOURNAL OF MOLECULAR STRUCTURE

Dopaminium nitrate

(2014) Sofian Gatfaoui et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

On the importance of non covalent interactions in the structure of coordination Cu(ii) and Co(ii) complexes of pyrazine- and pyridine-dicarboxylic acid derivatives: experimental and theoretical views

(2014) Masoud Mirzaei et al.   CRYSTENGCOMM

WinGXandORTEP for Windows: an update

(2012) Louis J. Farrugia   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Multiwfn: A multifunctional wavefunction analyzer

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

cclib: A library for package-independent computational chemistry algorithms

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