Comparison of ab initio HF and DFT calculations of the structure and spectroscopy of two dimeric systems of chloro Yb(III) mono-phthalocyanine in polymeric lattice

Optical Materials ◽

10.1016/j.optmat.2020.110153 ◽

2020 ◽

Vol 108 ◽

pp. 110153

Author(s):

Y. Gerasymchuk ◽

M. Guzik ◽

J. Jański ◽

George Boulon ◽

J. Legendziewicz

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Hf And Dft Calculations ◽

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FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.02.016 ◽

2008 ◽

Vol 71 (3) ◽

pp. 898-906 ◽

Author(s):

N. Sundaraganesan ◽

S. Kalaichelvan ◽

C. Meganathan ◽

B. Dominic Joshua ◽

J. Cornard

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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Photophysical properties and ab initio HF and DFT calculations of the structure and spectroscopy of axially chloro substituted Yb(III) mono-phthalocyanines in different systems

Journal of Luminescence ◽

10.1016/j.jlumin.2017.09.002 ◽

2018 ◽

Vol 193 ◽

pp. 84-89 ◽

Author(s):

Yu. Gerasymchuk ◽

M. Guzik ◽

R. Lisiecki ◽

M. Sobczyk ◽

J. Jański ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Photophysical Properties ◽

Hf And Dft Calculations ◽

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Structural, vibrational, electronic, NMR, NLO and reactivity analyses of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI) by ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.044 ◽

2013 ◽

Vol 107 ◽

pp. 334-346 ◽

Author(s):

C. Sridevi ◽

G. Velraj

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Hf And Dft Calculations ◽

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Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.024 ◽

2011 ◽

Vol 78 (2) ◽

pp. 566-574 ◽

Author(s):

T. Prabhu ◽

S. Periandy ◽

S. Mohan

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Analysis ◽

Vibrational Study ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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Structural, vibrational, electronic, NMR and reactivity analyses of 2-amino-4H-chromene-3-carbonitrile (ACC) by ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.12.050 ◽

2012 ◽

Vol 89 ◽

pp. 46-54 ◽

Author(s):

C. Sridevi ◽

G. Shanthi ◽

G. Velraj

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Hf And Dft Calculations ◽

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FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.04.001 ◽

2011 ◽

Vol 79 (5) ◽

pp. 948-955 ◽

Author(s):

T. Prabhu ◽

S. Periandy ◽

S. Ramalingam

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Intensity Analysis ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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Vibrational spectral analysis, computation of thermodynamic functions for various temperatures and NBO analysis of 2,3,4,5-tetrachlorophenol using ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.102 ◽

2013 ◽

Vol 101 ◽

pp. 356-369 ◽

Author(s):

V. Balachandran ◽

S. Rajeswari ◽

S. Lalitha

Keyword(s):

Spectral Analysis ◽

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Nbo Analysis ◽

Hf And Dft Calculations ◽

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FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.003 ◽

2012 ◽

Vol 98 ◽

pp. 229-239 ◽

Author(s):

V. Karunakaran ◽

V. Balachandran

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Thermodynamic Functions ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Homo Lumo ◽

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Tautomeric stability, vibrational, electronic, NBO, and NMR analyses of N-[acetylamino-(3-nitrophenyl)methyl]-acetamide (ANPMA) by ab initio HF and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.07.012 ◽

2012 ◽

Vol 1030 ◽

pp. 46-56 ◽

Author(s):

C. Sridevi ◽

N. Panneer Selvam ◽

G. Shanthi ◽

G. Velraj

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Hf And Dft Calculations ◽

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Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.03.040 ◽

2012 ◽

Vol 1019 ◽

pp. 50-60 ◽

Author(s):

C. Sridevi ◽

G. Velraj

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Nbo Analysis ◽

Hf And Dft Calculations ◽

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