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

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Homo Lumo

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 ◽

Homo 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 ◽

Conformational Stability ◽

Functional Theory ◽

Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree–Fock calculations

10.1016/j.theochem.2005.02.080 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 105-109 ◽

Cited By ~ 1

Author(s):

Y. Atalay ◽

D. Avcı ◽

A. Başoğlu ◽

A. Öztürk

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.07.078 ◽

2006 ◽

Vol 64 (3) ◽

pp. 549-554

Author(s):

Y. Atalay ◽

F. Ucun ◽

D. Avcı ◽

A. Başoğlu

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree–Fock Calculations

10.1016/j.theochem.2005.05.037 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 59-67 ◽

Cited By ~ 18

Author(s):

M. Kurt ◽

Ş. Yurdakul

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

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 ◽

Conformational Stability ◽

Functional Theory ◽

Molecular structure and vibrational spectra of 1,2-bis(4-pyridyl) ethane by density functional theory and ab initio Hartree-Fock calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(03)00185-6 ◽

2003 ◽

Vol 654 (1-3) ◽

pp. 1-9 ◽

Cited By ~ 43

Author(s):

M. Kurt ◽

Ş. Yurdakul

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Molecular structure and vibrational spectra of indole and 5-aminoindole by density functional theory and ab initio Hartree–Fock calculations

10.1016/j.theochem.2007.10.031 ◽

2008 ◽

Vol 850 (1-3) ◽

pp. 84-93 ◽

Cited By ~ 37

Author(s):

N. Sundaraganesan ◽

H. Umamaheswari ◽

B. Dominic Joshua ◽

C. Meganathan ◽

M. Ramalingam

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.022 ◽

2011 ◽

Vol 78 (1) ◽

pp. 528-536 ◽

Cited By ~ 24

Author(s):

Xiao-Hong Li ◽

Xiang-Ru Liu ◽

Xian-Zhou Zhang

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽