Vibrational spectra, molecular structure, NBO, HOMO–LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory andab initioHartree–Fock calculations

Molecular Simulation ◽

10.1080/08927020902873992 ◽

2009 ◽

Vol 35 (9) ◽

pp. 705-713 ◽

Cited By ~ 10

Author(s):

N. Sundaraganesan ◽

G. Elango ◽

C. Meganathan ◽

B. Karthikeyan ◽

M. Kurt

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.07.047 ◽

2011 ◽

Vol 82 (1) ◽

pp. 270-278 ◽

Cited By ~ 12

Author(s):

Bhawani Datt Joshi ◽

Anubha Srivastava ◽

Poonam Tandon ◽

Sudha Jain

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.019 ◽

2014 ◽

Vol 133 ◽

pp. 799-810 ◽

Cited By ~ 28

Author(s):

K. Govindarasu ◽

E. Kavitha

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order

Vibrational spectra, molecular structure, NBO, NMR, UV, first order hyperpolarizability, analysis of (S)-(−)-N-(5-Nitro-2-pyridyl) alaninol by Density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.107 ◽

2014 ◽

Vol 127 ◽

pp. 498-510 ◽

Cited By ~ 4

Author(s):

K. Govindarasu ◽

E. Kavitha

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order

Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4′-Nitrobiphenyl by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.122 ◽

2014 ◽

Vol 122 ◽

pp. 130-141 ◽

Cited By ~ 41

Author(s):

K. Govindarasu ◽

E. Kavitha

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Cited By ~ 12

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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 ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock