Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman),UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 2,6-dichloropyrazine by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.012712.031412a ◽

2013 ◽

Vol 4 (1) ◽

pp. 1-17 ◽

Cited By ~ 1

Author(s):

K. Chaitanya

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3,5-dimethylbenzophenone by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.042611.051411a ◽

2011 ◽

Vol 3 (1) ◽

pp. 1-22 ◽

Cited By ~ 5

Author(s):

K. Chaitanya ◽

C. Santhamma ◽

K. V. Prasad ◽

V. Veeraiah

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

The spectroscopic (FT-IR, FT-Raman), MESP, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,5-dimethyl napthalene by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.019 ◽

2014 ◽

Vol 131 ◽

pp. 636-646 ◽

Cited By ~ 4

Author(s):

M. Arivazhagan ◽

V.P. Subhasini ◽

R. Kavitha ◽

R. Senthilkumar

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.01.043 ◽

2011 ◽

Vol 78 (5) ◽

pp. 1515-1524 ◽

Cited By ~ 18

Author(s):

S. Chandra ◽

H. Saleem ◽

S. Sebastian ◽

N. Sundaraganesan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.056 ◽

2012 ◽

Vol 92 ◽

pp. 154-163 ◽

Cited By ~ 70

Author(s):

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.037 ◽

2014 ◽

Vol 123 ◽

pp. 230-240 ◽

Cited By ~ 6

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Ab Initio ◽

Density Functional ◽

Function Analysis ◽

Functional Method ◽

Fukui Function ◽

First Order ◽

Ft Ir ◽

Ab Initio Hf ◽

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.03.033 ◽

2010 ◽

Vol 76 (2) ◽

pp. 259-269 ◽

Cited By ~ 90

Author(s):

N. Subramanian ◽

N. Sundaraganesan ◽

J. Jayabharathi

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Method ◽

First Order ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.016 ◽

2014 ◽

Vol 117 ◽

pp. 413-421 ◽

Cited By ~ 46

Author(s):

Tomy Joseph ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

K. Viswanathan ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.109 ◽

2018 ◽

Vol 1173 ◽

pp. 188-195 ◽

Cited By ~ 15

Author(s):

R. Bhuvaneswari ◽

M. Divya Bharathi ◽

G. Anbalagan ◽

G. Chakkaravarthi ◽

K. Sakthi Murugesan

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Method ◽

Homo And Lumo ◽

Ft Ir ◽

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.027 ◽

2011 ◽

Vol 78 (2) ◽

pp. 582-589 ◽

Cited By ~ 26

Author(s):

Akhil R. Krishnan ◽

H. Saleem ◽

S. Subashchandrabose ◽

N. Sundaraganesan ◽

S. Sebastain

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

Ft Ir ◽