Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

Docking Study ◽

Nbo Analysis ◽

Functional Method ◽

Molecular Docking Study ◽

Raman Study ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.10.025 ◽

2015 ◽

Vol 1081 ◽

pp. 506-518 ◽

Cited By ~ 13

Author(s):

E.B. Sas ◽

M. Kurt ◽

M. Karabacak ◽

A. Poiyamozhi ◽

N. Sundaraganesan

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Method ◽

Ft Ir ◽

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.069 ◽

2012 ◽

Vol 86 ◽

pp. 159-173 ◽

Cited By ~ 53

Author(s):

K. Chaitanya

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

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 ◽

The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.11.030 ◽

2010 ◽

Vol 75 (3) ◽

pp. 941-952 ◽

Cited By ~ 194

Author(s):

S. Sebastian ◽

N. Sundaraganesan

Keyword(s):

Gas Phase ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

Ft Ir ◽

FT-IR and FT-Raman spectral investigations, HOMO-LUMO and first-hyperpolarizability analyses of 2,4-dimethoxybenzontrile by ab initio and density functional method

10.1063/1.5114594 ◽

2019 ◽

Author(s):

Anitha Rexalin Devaraj ◽

J. Geethapriya ◽

K. Gayathri

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Method ◽

First Hyperpolarizability ◽

Ft Ir ◽

Raman Spectral ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.066 ◽

2015 ◽

Vol 136 ◽

pp. 520-533 ◽

Cited By ~ 7

Author(s):

Fatmah A.M. Al-Omary ◽

Asha Raj ◽

K. Raju ◽

C. Yohannan Panicker ◽

Nadia G. Haress ◽

...

Keyword(s):

Molecular Docking ◽

Spectroscopic Investigation ◽

Chemotherapeutic Agent ◽

Docking Study ◽

Nbo Analysis ◽

Molecular Docking Study ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽