Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

Download Full-text

Vibrational Spectra, NBO, HOMO-LUMO and Molecular Docking Studies of Diclofenac based on Density Functional Theory

Asian Journal of Research in Social Sciences and Humanities ◽

10.5958/2249-7315.2017.00297.0 ◽

2017 ◽

Vol 7 (5) ◽

pp. 63

Author(s):

S. Muthu ◽

J. C. Prasanna ◽

G. Bharathy

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Vibrational Spectra ◽

Density Functional ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

Download Full-text

Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4′-dimethyl-2,2′-dipyridyl

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127288 ◽

2020 ◽

Vol 1202 ◽

pp. 127288 ◽

Cited By ~ 2

Author(s):

Ömer Tamer ◽

Davut Avcı ◽

Necmi Dege ◽

Yusuf Atalay

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Photophysical Properties ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies

Download Full-text

Molecular Conformational Analysis, Vibrational Spectra, NBO, HOMO–LUMO and Molecular docking of Modafinil Based on Density Functional Theory

International Journal of Current Research and Review ◽

10.31782/ijcrr.2018.3645 ◽

2018 ◽

Vol 10 (21) ◽

pp. 36-45 ◽

Cited By ~ 1

Author(s):

G. Bharathy ◽

Johanan Christian Prasana ◽

S. Muthu

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Homo Lumo

Download Full-text

Syntheses of novel 2-oxo-1,2-dihydroquinoline derivatives: Molecular and crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, molecular docking studies and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128461 ◽

2020 ◽

Vol 1217 ◽

pp. 128461

Author(s):

Yassir Filali Baba ◽

Halil Gökce ◽

Youssef Kandri Rodi ◽

Sonia Hayani ◽

Fouad Ouazzani Chahdi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Crystal Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Hirshfeld Surface ◽

Functional Theory ◽

Molecular Docking Studies ◽

Molecular And Crystal Structures

Download Full-text

Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.06.075 ◽

2015 ◽

Vol 151 ◽

pp. 350-359 ◽

Cited By ~ 8

Author(s):

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Mariam Al-Azani ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Study ◽

Molecular Docking Study ◽

Functional Theory

Download Full-text

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Cited By ~ 6

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Download Full-text

Solvent-free synthesis of nitrobenzyl Schiff bases: Characterization, antibacterial studies, density functional theory and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128857 ◽

2020 ◽

Vol 1222 ◽

pp. 128857

Author(s):

Tunde L. Yusuf ◽

Segun D. Oladipo ◽

Sulaimon A. Olagboye ◽

Sizwe J. Zamisa ◽

Gideon F. Tolufashe

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Schiff Bases ◽

Density Functional ◽

Docking Studies ◽

Solvent Free ◽

Functional Theory ◽

Molecular Docking Studies ◽

Antibacterial Studies ◽

Solvent Free Synthesis

Download Full-text

Quantum Computational and Molecular docking studies of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid based on density functional theory

Asian Journal of Research in Social Sciences and Humanities ◽

10.5958/2249-7315.2017.00359.8 ◽

2017 ◽

Vol 7 (6) ◽

pp. 395

Author(s):

G. Bharathy ◽

Johanan Christian Prasana ◽

S. Muthu

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Molecular Docking ◽

Density Functional ◽

Docking Studies ◽

Phenyl Acetic Acid ◽

Functional Theory ◽

Molecular Docking Studies

Download Full-text

Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

Biosystems ◽

10.1016/j.biosystems.2015.10.005 ◽

2015 ◽

Vol 138 ◽

pp. 39-52 ◽

Cited By ~ 12

Author(s):

Rengarajan Kavitha ◽

Subramanian Karunagaran ◽

Subramaniam Subhash Chandrabose ◽

Keun Woo Lee ◽

Chandrasekaran Meganathan

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Virtual Screening ◽

Density Functional ◽

Pharmacophore Modeling ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies

Download Full-text

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.194 ◽

2014 ◽

Vol 128 ◽

pp. 638-646 ◽

Cited By ~ 13

Author(s):

Y. Sheena Mary ◽

K. Raju ◽

C. Yohannan Panicker ◽

Abdulaziz A. Al-Saadi ◽

Thies Thiemann ◽

...

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Theory

Download Full-text