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

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 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Methods ◽

Homo Lumo

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 ◽

Cited By ~ 19

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Anand ◽

B. Dominic Joshua ◽

Christine Lapouge

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Vibrational Spectra And Assignments

Functional Methods ◽

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 ◽

Cited By ~ 2

Author(s):

Abdullah Aydin ◽

Hakan Arslan ◽

Murat Şüküroğlu ◽

Mehmet Akkurt ◽

Orhan Büyükgüngör

Keyword(s):

Crystal Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.090 ◽

2013 ◽

Vol 108 ◽

pp. 186-196 ◽

Cited By ~ 29

Author(s):

T. Rajamani ◽

S. Muthu ◽

M. Karabacak

Keyword(s):

Optical Properties ◽

Thermodynamic Properties ◽

Electronic Absorption ◽

Vibrational Spectra ◽

Density Functional ◽

Nonlinear Optical ◽

Nbo Analysis ◽

Functional Methods ◽

Ab Initio Hf

Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.07.073 ◽

2015 ◽

Vol 135 ◽

pp. 1162-1168 ◽

Cited By ~ 14

Author(s):

R.N. Singh ◽

Poonam Rawat ◽

Sangeeta Sahu

Keyword(s):

Optical Properties ◽

Thermodynamic Properties ◽

Electronic Absorption ◽

Vibrational Spectra ◽

Density Functional ◽

Nonlinear Optical ◽

Chemical Reactivity ◽

Functional Methods ◽

Ab Initio Hf

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 ◽

Cited By ~ 32

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Methods ◽

Methyl Pyridine

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 ◽

Cited By ~ 2

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 ◽

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 ◽

Cited By ~ 76

Author(s):

Hakan Arslan ◽

Ulrich Flörke ◽

Nevzat Külcü ◽

Gün Binzet

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

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 ◽

Cited By ~ 4

Author(s):

Y. Atalay ◽

F. Yakuphanoglu ◽

M. Sekerci

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

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 ◽

Cited By ~ 8

Author(s):

M. Kandasamy ◽

G. Velraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽