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

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

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

(2020) Sofian Gatfaoui et al.   SOLID STATE SCIENCES

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

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

2015 Alzheimer's disease facts and figures

(2015)   Alzheimers & Dementia

Spectroscopic investigation (FTIR spectrum), NBO, HOMO–LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods

(2015) J. Sherin Percy Prema Leela et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

trans-2,5-Dimethylpiperazine-1,4-diium dinitrate

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

Synthesis and pharmacological evaluation of new N-phenylpiperazine derivatives designed as homologues of the antipsychotic lead compound LASSBio-579

(2013) Thais E.T. Pompeu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Vibrational assignments and electronic structure calculations for 6-thioguanine

(2009) S. Gunasekaran et al.   JOURNAL OF RAMAN SPECTROSCOPY

Pharmacokinetic evaluation of LASSBio-579: anN-phenylpiperazine antipsychotic prototype

(2008) Daniela J. Conrado et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

cclib: A library for package-independent computational chemistry algorithms

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