Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

P. Vennila, M. Govindaraju, G. Venkatesh, +1

Journal of Molecular Structure

Vibrational Spectral AssignmentsEngineeringNatural SciencesSpectra-structure CorrelationOrganic Chemistry +6

Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes

R.V. Sakthivel, P. Sankudevan, P. Vennila, +3

Journal of Molecular Structure

Inorganic ChemistryChemical EngineeringTheoretical AnalysisEngineeringCoordination Complex +3

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene

G. Venkatesh, C. Kamal, P. Vennila, +6

Journal of Molecular Structure

Chemical EngineeringAlie SurfaceEngineeringNatural SciencesChemical Bond +7

An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

G. Venkatesh, Yudibeth Sixto‐López, P. Vennila, +4

Journal of Molecular Structure

BiochemistryNatural SciencesCluster ChemistryComputational ChemistryDft Calculations +3

Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes

P.G. Aravindan, K. Sivaraj, C. Kamal, +2

Journal of Molecular Structure

BiochemistryNatural SciencesCoordination ComplexOrganic ChemistryMolecular Complex +4

Synthesis, characterization and computational studies of semicarbazide derivative

Manickam Muthukkumar, T. Bhuvaneswari, G. Venkatesh, +6

Journal of Molecular Liquids

Derivative (Chemistry)EngineeringComputational StudiesOrganic ChemistryChemistry +2

A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative

P. Vennila, M. Govindaraju, G. Venkatesh, +6

Journal of Molecular Structure

Chemical EngineeringComplete ComputationalEngineering4-Dichlorobenzene – ANatural Sciences +7

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

G. Venkatesh, P. Vennila, Savaş Kaya, +5

ACS Omega

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

G. Venkatesh, M. Govindaraju, C. Kamal, +2

RSC Advances

Optical MaterialsEngineeringChemistrySpectroscopic PropertySpectra-structure Correlation +15

Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

P. Vennila, G. Venkatesh, Yudibeth Sixto‐López, +4

Journal of Molecular Structure

Combinatorial ChemistryMolecular Docking StudiesMedicinal ChemistryBiochemistryNatural Sciences +6