Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.06.071 ◽

2016 ◽

Vol 1125 ◽

pp. 204-216 ◽

Author(s):

S. Xavier ◽

S. Periandy ◽

K. Carthigayan ◽

S. Sebastian

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Natural Bond Orbital ◽

Vibrational Frequencies ◽

Diphenyl Carbonate ◽

Download Full-text

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.041 ◽

2013 ◽

Vol 101 ◽

pp. 370-381 ◽

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

D. Jayarajan ◽

M. Amalanathan ◽

K. Oudayakumar ◽

...

Keyword(s):

Molecular Structure ◽

Biological Activity ◽

Dft Calculations ◽

Natural Bond Orbital ◽

Activity Analysis ◽

Vibrational Frequencies ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Download Full-text

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.041 ◽

2013 ◽

Vol 107 ◽

pp. 167-178 ◽

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

N. Sundaraganesan ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

First Order ◽

Download Full-text

Molecular structure, spectroscopic, dielectric and thermal study, nonlinear optical properties, natural bond orbital, HOMO-LUMO and molecular docking analysis of (C6Cl2O4) (C10H14N2F)2·2H2O

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2018.06.062 ◽

2018 ◽

Vol 204 ◽

pp. 328-339 ◽

Author(s):

Saadouni Hosna ◽

Daron E. Janzen ◽

Y. Sheena Mary ◽

K.S. Resmi ◽

Renjith Thomas ◽

...

Keyword(s):

Molecular Structure ◽

Optical Properties ◽

Molecular Docking ◽

Nonlinear Optical ◽

Natural Bond Orbital ◽

Thermal Study ◽

Nonlinear Optical Properties ◽

Docking Analysis ◽

Homo Lumo ◽

Molecular Docking Analysis

Download Full-text

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.05.040 ◽

2014 ◽

Vol 133 ◽

pp. 190-200 ◽

Author(s):

S. Sylvestre ◽

S. Sebastian ◽

S. Edwin ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Theory Approach ◽

Functional Theory ◽

Td Dft ◽

Ft Ir ◽

Download Full-text

Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one(AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and Molecular Docking studies

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116551 ◽

2021 ◽

pp. 116551

Author(s):

Aysha Fatima ◽

JuliBhadoria ◽

Sanjay Kumar Srivastava ◽

Indresh Verma ◽

Nazia Siddiqui ◽

...

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Molecular Docking Studies ◽

Download Full-text

Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

Download Full-text

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

Journal of King Saud University - Science ◽

10.1016/j.jksus.2020.101334 ◽

2021 ◽

pp. 101334

Author(s):

Olfa Noureddine ◽

Noureddine Issaoui ◽

Mouna Medimagh ◽

Omar Al-Dossary ◽

Houda Marouani

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Quantum Chemical ◽

Chemical Studies ◽

Antiviral Activities ◽

Quantum Chemical Studies

Download Full-text

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

Heliyon ◽

10.1016/j.heliyon.2021.e06646 ◽

2021 ◽

Vol 7 (4) ◽

pp. e06646

Author(s):

M. Govindammal ◽

M. Prasath ◽

S. Kamaraj ◽

S. Muthu ◽

M. Selvapandiyan

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Docking Studies ◽

Chemical Calculation ◽

Uptake Inhibitor ◽

Molecular Docking Studies

Download Full-text

Molecular structure, spectroscopic (IR, Raman, NMR, UV–vis) and molecular docking studies of an anticancer drug: isoDC81

Materials Today Proceedings ◽

10.1016/j.matpr.2021.07.190 ◽

2021 ◽

Author(s):

Gargi Tiwari ◽

Abhishek Kumar ◽

Dipendra Sharma

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Anticancer Drug ◽

Docking Studies ◽

Molecular Docking Studies

Download Full-text

Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV–Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4-Methylquinoline)

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118249 ◽

2022 ◽

Vol 345 ◽

pp. 118249

Author(s):

A. Saral ◽

P. Sudha ◽

S. Muthu ◽

S. Sevvanthi ◽

Ahmad Irfan

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Biological Assessment

Download Full-text