Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.045 ◽

2014 ◽

Vol 124 ◽

pp. 500-513 ◽

Cited By ~ 7

Author(s):

R. Renjith ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

Magdalena Pakosińska-Parys ◽

...

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.012 ◽

2015 ◽

Vol 136 ◽

pp. 1260-1268 ◽

Cited By ~ 14

Author(s):

K. Bhavani ◽

S. Renuga ◽

S. Muthu ◽

K. Sankara narayanan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

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 ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

FT-IR, molecular structure, first order hyperpolarizability, NBO analysis, HOMO and LUMO and MEP analysis of 1-(10H-phenothiazin-2-yl)ethanone by HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.155 ◽

2015 ◽

Vol 135 ◽

pp. 162-171 ◽

Cited By ~ 13

Author(s):

K.G. Vipin Das ◽

C. Yohannan Panicker ◽

B. Narayana ◽

Prakash S. Nayak ◽

B.K. Sarojini ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir

Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.185 ◽

2014 ◽

Vol 128 ◽

pp. 327-336 ◽

Cited By ~ 10

Author(s):

C.S. Chidan Kumar ◽

C. Yohannan Panicker ◽

Hoong-Kun Fun ◽

Y. Sheena Mary ◽

B. Harikumar ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir

Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO, MEP analysis of (E)-3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one by HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.049 ◽

2014 ◽

Vol 133 ◽

pp. 526-533 ◽

Cited By ~ 10

Author(s):

A. Najiya ◽

C. Yohannan Panicker ◽

M. Sapnakumari ◽

B. Narayana ◽

B.K. Sarojini ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

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 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 ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO–LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.039 ◽

2015 ◽

Vol 134 ◽

pp. 316-325 ◽

Cited By ~ 13

Author(s):

Sr.S.H.Roseline Sebastian ◽

Abdul-Malek S. Al-Tamimi ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Density Functional ◽

Chemotherapeutic Agent ◽

Nbo Analysis ◽

Functional Methods ◽

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 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 ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽