Molecular structure and vibrational spectra of 4-nitrobenzylchloride byab initioHartree–Fock and density functional methods

Molecular Simulation ◽

10.1080/08927020802036013 ◽

2008 ◽

Vol 34 (6) ◽

pp. 619-630

Author(s):

N. Sundaraganesan ◽

H. Umamaheswari ◽

C. Meganathan ◽

S. Sebastian

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

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Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.03.051 ◽

2008 ◽

Vol 891 (1-3) ◽

pp. 284-291 ◽

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Methyl Pyridine

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Molecular structure and vibrational spectra of 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent, by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.053 ◽

2014 ◽

Vol 133 ◽

pp. 439-448 ◽

Author(s):

Y. Shyma Mary ◽

Abdul-Malek S. Al-Tamimi ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

P.J. Jojo ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Chemotherapeutic Agent ◽

Density Functional Methods ◽

Functional Methods

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The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.02.015 ◽

2007 ◽

Vol 68 (5) ◽

pp. 1347-1355 ◽

Author(s):

Hakan Arslan ◽

Ulrich Flörke ◽

Nevzat Külcü ◽

Gün Binzet

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.02.001 ◽

2006 ◽

Vol 65 (3-4) ◽

pp. 964-968 ◽

Author(s):

Y. Atalay ◽

F. Yakuphanoglu ◽

M. Sekerci

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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Molecular structure and vibrational spectra of 3-and 4-amino-2-bromopyridine by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.01.075 ◽

2012 ◽

Vol 91 ◽

pp. 206-216 ◽

Author(s):

M. Kandasamy ◽

G. Velraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

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The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)-N′-(naphthalen-1yl)-thiourea by Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.10.049 ◽

2009 ◽

Vol 72 (3) ◽

pp. 561-571 ◽

Author(s):

Hakan Arslan ◽

Demet Sezgin Mansuroglu ◽

Don VanDerveer ◽

Gun Binzet

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin

Journal of Computational Chemistry ◽

10.1002/jcc.1053 ◽

2001 ◽

Vol 22 (9) ◽

pp. 901-912 ◽

Author(s):

Rafa? Wysoki?ski ◽

Danuta Michalska

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Antitumor Drugs ◽

Density Functional Methods ◽

Functional Methods

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Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.040 ◽

2007 ◽

Vol 67 (3-4) ◽

pp. 830-836 ◽

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Anand ◽

B. Dominic Joshua ◽

Christine Lapouge

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Vibrational Spectra And Assignments

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Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2014.915664 ◽

2015 ◽

Vol 606 (1) ◽

pp. 216-236 ◽

Author(s):

Abdullah Aydin ◽

Hakan Arslan ◽

Murat Şüküroğlu ◽

Mehmet Akkurt ◽

Orhan Büyükgüngör

Keyword(s):

Crystal Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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