Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

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 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 on the molecular structure, vibrational spectra, thermodynamics, HOMO–LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.014 ◽

2014 ◽

Vol 121 ◽

pp. 575-585 ◽

Cited By ~ 15

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari ◽

V.K. Rastogi

Keyword(s):

Molecular Structure ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Paramagnetic Susceptibility ◽

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 ◽

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 ◽

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 ◽

Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

10.1016/j.molstruc.2015.10.091 ◽

2016 ◽

Vol 1106 ◽

pp. 82-88 ◽

Cited By ~ 6

Author(s):

Rumyana Yankova ◽

Svetlana Genieva ◽

Nenko Halachev ◽

Ginka Dimitrova

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory andab initioHartree–Fock calculations

Molecular Simulation ◽

10.1080/08927020902873992 ◽

2009 ◽

Vol 35 (9) ◽

pp. 705-713 ◽

Cited By ~ 10

Author(s):

N. Sundaraganesan ◽

G. Elango ◽

C. Meganathan ◽

B. Karthikeyan ◽

M. Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽