Conformational stability, vibrational spectra, molecular structure, NBO and HOMO–LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Cited By ~ 19

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Solid state simulation of tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure study by using MP2 and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.06.048 ◽

2012 ◽

Vol 97 ◽

pp. 948-962 ◽

Cited By ~ 9

Author(s):

S. Ortiz ◽

M. Alcolea Palafox ◽

V.K. Rastogi ◽

Rashmi Tomer

Keyword(s):

Molecular Structure ◽

Solid State ◽

Dft Calculations ◽

Vibrational Spectra ◽

Structure Study

Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Cited By ~ 32

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

Uv Visible ◽

On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

10.1016/j.molstruc.2017.11.033 ◽

2018 ◽

Vol 1155 ◽

pp. 484-495 ◽

Cited By ~ 21

Author(s):

Rachida Rahmani ◽

Nourdine Boukabcha ◽

Abdelkader Chouaih ◽

Fodil Hamzaoui ◽

Souraya Goumri-Said

Keyword(s):

Molecular Structure ◽

Quantum Chemistry ◽

Electrostatic Potential ◽

Vibrational Spectra ◽

Molecular Electrostatic Potential ◽

First Order ◽

Quantum Chemistry Calculations ◽

Springer Proceedings in Physics - Recent Trends in Materials Science and Applications ◽

Molecular Structure, Vibrational Spectra, HOMO, LUMO and NMR Studies of Methylphenylcyclopropenone Based on Density Functional Theories

10.1007/978-3-319-44890-9_55 ◽

2017 ◽

pp. 655-683 ◽

Cited By ~ 1

Author(s):

P. Senthil Raj ◽

S. Periandy ◽

S. Xavier ◽

Mohamad I. Attia

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nmr Studies ◽

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.135 ◽

2015 ◽

Vol 136 ◽

pp. 1107-1118 ◽

Cited By ~ 19

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

J. Jayabharathi ◽

S. Ayyapan ◽

M. Amalanathan ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Conformational Stability ◽

Td Dft ◽

Homo And Lumo