Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

Td Dft ◽

Homo And Lumo

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 ◽

Cited By ~ 19

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 ◽

Td Dft

Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl) Ethanol

Journal of Theoretical and Computational Science ◽

10.4172/2376-130x.1000127 ◽

2015 ◽

Vol 02 (03) ◽

Author(s):

Mekala R Mathammal R

Keyword(s):

Molecular Structure ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Homo And Lumo

Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.04.045 ◽

2011 ◽

Vol 998 (1-3) ◽

pp. 99-109 ◽

Cited By ~ 14

Author(s):

M. Vakili ◽

S.F. Tayyari ◽

A. Kanaani ◽

A.-R. Nekoei ◽

S. Salemi ◽

...

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Vibrational Spectra ◽

Intramolecular Hydrogen Bonding ◽

Intramolecular Hydrogen

Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 7-acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin molecule

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.11.023 ◽

2010 ◽

Vol 964 (1-3) ◽

pp. 134-151 ◽

Cited By ~ 133

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Mustafa Kumalar ◽

Erol Taşal

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

Density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 6-methyl-2-chromenone

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.093 ◽

2014 ◽

Vol 128 ◽

pp. 527-539 ◽

Cited By ~ 4

Author(s):

M. Arivazhagan ◽

V.P. Subhasini ◽

R. Kavitha

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory

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 ◽

Cited By ~ 9

Author(s):

S. Sylvestre ◽

S. Sebastian ◽

S. Edwin ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Theory Approach ◽

Functional Theory ◽

Td Dft ◽

Ft Ir ◽

Ft Raman

Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.04.081 ◽

2012 ◽

Vol 95 ◽

pp. 282-299 ◽

Cited By ~ 12

Author(s):

Erol Taşal ◽

Mustafa Kumalar

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Drug Molecule ◽

Functional Theory ◽

Hartree Fock

Conformational stability, vibrational spectra, molecular structure, NBO and HOMO–LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.032 ◽

2013 ◽

Vol 104 ◽

pp. 14-25 ◽

Cited By ~ 11

Author(s):

M. Arivazhagan ◽

S. Jeyavijayan ◽

J. Geethapriya

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Vibrational Spectra ◽

Homo Lumo

Dft Molecular Orbital Calculations

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.05.021 ◽

2010 ◽

Vol 77 (1) ◽

pp. 264-275 ◽

Cited By ~ 29

Author(s):

S. Ayyappan ◽

N. Sundaraganesan ◽

V. Aroulmoji ◽

E. Murano ◽

S. Sebastian

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Molecular Orbital Calculations ◽

Td Dft ◽