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1

Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone

Sheela, N.R., Sampathkrishnan, S., Thirumalai Kumar, M., Muthu, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2013

Language:

english

File:

PDF, 674 KB

english, 2013

2

Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone

Sheela, N.R., Sampathkrishnan, S., Thirumalai Kumar, M., Muthu, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

3

Experimental and computational study on molecular structure and vibrational analysis of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol by normal coordinate treatment

Santhana Krishnan, V., SampathKrishnan, S., Muthu, S., Renuga, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2013

Language:

english

File:

PDF, 1.93 MB

english, 2013

4

Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods

Sheela, N.R., Muthu, S., Sampathkrishnan, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.79 MB

english, 2014

5

Density functional theory and ab initio studies of vibrational spectra of 2-bis (2-chloroethyl) aminoperhydro-1,3,2-oxazaphosphorinane-2-oxide

Muthu, S., Sheela, N. R., Sampathkrishnan, S.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 266 KB

english, 2011

6

Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory

Sheela, N.R., Muthu, S., Sampathkrishnan, S., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.06 MB

english, 2015

7

Synthesis, growth, structural, thermal and optical studies of pyrrolidinium-2-carboxylate-4-nitrophenol single crystals

Swarna Sowmya, N., Sampathkrishnan, S., Vidyalakshmi, Y., Sudhahar, S., Mohan Kumar, R.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 965 KB

english, 2015

8

Crystal structure of 2-phenylethylaminium 4-nitrophenolate monohydrate

Sowmya, N. Swarna, Sampathkrishnan, S., Sudhahar, S., Kumar, R. Mohan, Chakkaravarthi, G.

Journal:

Acta Crystallographica Section E Structure Reports Online

Year:

2014

Language:

english

File:

PDF, 322 KB

english, 2014

9

Crystal structure of piperidinium 4-nitrophenolate

Sowmya, N. Swarna, Sampathkrishnan, S., Sudhahar, S., Chakkaravarthi, G., Kumar, R. Mohan

Journal:

Acta Crystallographica Section E Structure Reports Online

Year:

2014

Language:

english

File:

PDF, 335 KB

english, 2014

10

Vibrational spectroscopic studies of L-Alaninium oxalate

Balamurugan, N., Charanya, C., Sampathkrishnan, S.

Journal:

Optics and Spectroscopy

Year:

2015

Language:

english

File:

PDF, 981 KB

english, 2015

11

Synthesis, growth, structural, optical, thermal, dielectric and mechanical studies of piperidinium p-nitrophenolate single crystals

Sowmya, N. Swarna, Sampathkrishnan, S., Sudhahar, S., Kumar, M. Krishna, Kumar, R. Mohan

Journal:

Optik - International Journal for Light and Electron Optics

Year:

2015

Language:

english

File:

PDF, 488 KB

english, 2015

12

Pyrrolidinium-2-carboxylate–4-nitrophenol (1/2)

Sowmya, Narayanan Swarna, Vidyalakshmi, Yechuri, Sampathkrishnan, Sadasivam, Srinivasan, Thothadri, Velmurugan, Devadasan

Journal:

Acta Crystallographica Section E Structure Reports Online

Year:

2013

Language:

english

File:

PDF, 407 KB

english, 2013

13

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

Balamurugan, N., Charanya, C., SampathKrishnan, S., Muthu, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 2.58 MB

english, 2015

14

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1 S ,2 R )-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Charanya, C., Sampathkrishnan, S., Balamurugan, N.

Journal:

Journal of Molecular Liquids

Year:

2017

Language:

english

File:

PDF, 928 KB

english, 2017

15

Crystal structure of 2-phenylethanaminium 3-carboxyprop-2-enoate

Sowmya, N. Swarna, Sampathkrishnan, S., Akilan, R., Chakkaravarthi, G., Kumar, R. Mohan

Journal:

Acta Crystallographica Section E Crystallographic Communications

Year:

2015

Language:

english

File:

PDF, 339 KB

english, 2015

16

Quantum Chemical Computations, Molecular Docking, Vibrational Spectroscopic Analysis, Non-Linear Optical Properties and DFT Calculation of 2-[(2,3-Dimethylphenyl)Amino]Benzoic Acid

Charanya, C., Sampathkrishnan, S., Balamurugan, N.

Journal:

Polycyclic Aromatic Compounds

Year:

2019

File:

PDF, 2.44 MB

2019

17

Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method

Balamurugan, N., Charanya, C., Sampathkrishnan, S.

Journal:

Asian Journal of Chemistry

Year:

2014

File:

PDF, 632 KB

2014

18

Quantum Chemical Computations, Molecular Docking, Experimental and DFT Calculation of 4-Amino-3-Phenylbutanoic Acid

Charanya, C., Sampathkrishnan, S., Balamurugan, N.

Journal:

Polycyclic Aromatic Compounds

Year:

2020

File:

PDF, 2.91 MB

2020