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

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 ◽

Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 2-amino-5-bromo-benzoic acid methyl ester

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.048 ◽

2015 ◽

Vol 137 ◽

pp. 1374-1386 ◽

Cited By ~ 11

Author(s):

N. Balamurugan ◽

C. Charanya ◽

S. SampathKrishnan ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Methyl Ester ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Acid Methyl Ester ◽

First Order ◽

Acid Methyl ◽

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.042 ◽

2014 ◽

Vol 133 ◽

pp. 639-650 ◽

Cited By ~ 11

Author(s):

Ebtehal S. Al-Abdullah ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

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

Journal of Molecular Structure ◽

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

Journal of Molecular Structure ◽

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 ◽

RETRACTED: Calculation of electrode potentials of 5-(1,3-dioxo-2-phenyl-indan-2-yl)-2,3-dihydroxy-benzoic acid, molecular structure and vibrational spectra: A combined experimental and computational study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.12.026 ◽

2007 ◽

Vol 807 (1-3) ◽

pp. 137-145 ◽

Cited By ~ 13

Author(s):

Siavash Riahi ◽

Abdolmajid Bayandori Moghaddam ◽

Mohamad Reza Ganjali ◽

Parviz Norouzi ◽

Maryam Latifi

Keyword(s):

Molecular Structure ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Computational Study ◽

Electrode Potentials

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

Journal of Molecular Structure ◽

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 ◽

Computational Studies on Molecular Structure and Vibrational Spectra of an Organic Molecule 2-Acetylamino-Benzoic Acid Using Density Functional Theory

Materials Focus ◽

10.1166/mat.2015.1270 ◽

2015 ◽

Vol 4 (5) ◽

pp. 385-391 ◽

Cited By ~ 1

Author(s):

Yugal Khajuria ◽

. MeeraMahajan ◽

Ujval Gupta ◽

Satishwer Singh ◽

. Kamni

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Density Functional ◽

Organic Molecule ◽

Computational Studies ◽

Functional Theory