Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

B3lyp Calculations ◽

Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory

Journal of Raman Spectroscopy ◽

10.1002/jrs.2315 ◽

2009 ◽

Vol 40 (11) ◽

pp. 1657-1663 ◽

Cited By ~ 22

Author(s):

M. K. Subramanian ◽

P. M. Anbarasan ◽

S. Manimegalai

Keyword(s):

Molecular Structure ◽

Spectral Analysis ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.005 ◽

2014 ◽

Vol 118 ◽

pp. 503-509 ◽

Cited By ~ 4

Author(s):

Xiao-Hong Li ◽

Tong-Wei Li ◽

Wei-Wei Ju ◽

Yong-Liang Yong ◽

Xian-Zhou Zhang

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Molecular Packing ◽

Functional Theory ◽

Electronic structure, electric moments and vibrational analysis of 3-(2-methoxyphenoxy) propane-1,2-diol by ab initio and density functional theory

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.012111.022311a ◽

2011 ◽

Vol 2 (3) ◽

pp. 212-224 ◽

Cited By ~ 2

Author(s):

O. Prasad

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory

Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Cited By ~ 7

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00605-8 ◽

1999 ◽

Vol 488 (1-3) ◽

pp. 21-28 ◽

Cited By ~ 1

Author(s):

Wei-Liang Zhu ◽

Hua-Liang Jiang ◽

Jian-De Gu ◽

Jian-Zhong Chen ◽

Jing-Kang Shen ◽

...

Keyword(s):

Ab Initio ◽

Vibrational Frequency ◽

Density Functional ◽

Huperzine A ◽

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

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.048 ◽

2012 ◽

Vol 94 ◽

pp. 152-163 ◽

Cited By ~ 9

Author(s):

Amanda P. Neves ◽

Maria D. Vargas ◽

Claudio A. Téllez Soto ◽

Joanna M. Ramos ◽

Lorenzo do C. Visentin ◽

...

Keyword(s):

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

X Ray

Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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

Conformational and vibrational analysis of 2-, 3- and 4-trifluoromethylbenzaldehyde by ab initio Hartree–Fock, density functional theory and Moller–Plesset pertubasyon theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.015 ◽

2008 ◽

Vol 861 (1-3) ◽

pp. 122-130 ◽

Cited By ~ 9

Author(s):

Yusuf Sert ◽

Fatih Ucun ◽

Mustafa Böyükata

Keyword(s):

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset