Ab initio, DFT, HOMO–LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.09.037 ◽

2011 ◽

Vol 1006 (1-3) ◽

pp. 395-401 ◽

Author(s):

V. Balachandran ◽

A. Lakshmi ◽

A. Janaki

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Natural Bond Orbital ◽

Homo Lumo ◽

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FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.12.067 ◽

2012 ◽

Vol 89 ◽

pp. 137-148 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak ◽

A. Suvitha ◽

S. Periandy

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Dft Studies ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Structure Calculations ◽

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Ab initio/DFT electronic structure calculations, spectroscopic studies and normal coordinate analysis of 2-chloro-5-bromopyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.06.033 ◽

2010 ◽

Vol 77 (5) ◽

pp. 918-926 ◽

Author(s):

C.S. Hiremath ◽

Jayashree Yenagi ◽

J. Tonannavar ◽

Tom Sundius

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Spectroscopic Studies ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Structure Calculations ◽

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Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.024 ◽

2015 ◽

Vol 151 ◽

pp. 773-784 ◽

Author(s):

M. Arockia doss ◽

S. Savithiri ◽

G. Rajarajan ◽

V. Thanikachalam ◽

C. Anbuselvan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigation ◽

Ft Ir ◽

Ft Raman ◽

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Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile – A comparative study

Solid State Sciences ◽

10.1016/j.solidstatesciences.2012.05.003 ◽

2012 ◽

Vol 14 (8) ◽

pp. 1071-1079 ◽

Author(s):

M. Kandasamy ◽

G. Velraj

Keyword(s):

Electronic Structure ◽

Comparative Study ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Spectroscopic Studies ◽

Structure Calculations ◽

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An ab-initio DFT study of electronic structure of SrMO[sub 3] perovskites (M = Rh and Ru)

10.1063/1.4810608 ◽

2013 ◽

Author(s):

Avinash Daga ◽

Smita Sharma ◽

K. S. Sharma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Dft Study ◽

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Electronic structure investigations of 4-aminophthal hydrazide by UV–visible, NMR spectral studies and HOMO–LUMO analysis by ab initio and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.03.012 ◽

2015 ◽

Vol 147 ◽

pp. 124-138 ◽

Author(s):

K. Sambathkumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigations ◽

Homo Lumo ◽

Ab Initio And Dft

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Vibrational spectra, ab initio/DFT electronic structure calculations, and normal coordinate analysis of 2-bromo-5-fluorobenzaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.09.057 ◽

2009 ◽

Vol 74 (5) ◽

pp. 1260-1267 ◽

Author(s):

C.S. Hiremath ◽

Tom Sundius

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Electronic Structure Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Structure Calculations ◽

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Electronic structure of CH3CN and CH3NC : ab initio result

Journal of Molecular Structure ◽

10.1016/0022-2860(72)80003-6 ◽

1972 ◽

Vol 11 (2) ◽

pp. 185-189 ◽

Author(s):

Tae-Kyu Ha

Keyword(s):

Electronic Structure ◽

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Electronic structure and optical constants of CsPbCl3: The effect of approaches within ab initio calculations in relation to X-ray spectroscopy experiments

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2020.124216 ◽

2021 ◽

pp. 124216

Author(s):

Tuan V. Vu ◽

A.A. Lavrentyev ◽

B.V. Gabrelian ◽

Khang D. Pham ◽

O.V. Parasyuk ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Optical Constants ◽

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Electronic structure and optical properties of CuWO4: An ab initio study

Computational Materials Science ◽

10.1016/j.commatsci.2012.05.074 ◽

2012 ◽

Vol 63 ◽

pp. 163-167 ◽

Author(s):

M.V. Lalić ◽

Z.S. Popović ◽

F.R. Vukajlović

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Ab Initio ◽

Ab Initio Study

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