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Items: 1 to 20 of 106

1.

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

Arjunan V, Raj A, Santhanam R, Marchewka MK, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Feb;102:327-40. doi: 10.1016/j.saa.2012.09.076. Epub 2012 Oct 13.

PMID:
23220675
2.

FTIR, FT-Raman, FT-NMR, UV-visible and quantum chemical investigations of 2-amino-4-methylbenzothiazole.

Arjunan V, Sakiladevi S, Rani T, Mythili CV, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Mar;88:220-31. doi: 10.1016/j.saa.2011.12.037. Epub 2011 Dec 22.

PMID:
22226897
4.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

Arjunan V, Thillai Govindaraja S, Jose SP, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:22-36. doi: 10.1016/j.saa.2014.02.187. Epub 2014 Mar 12.

PMID:
24662754
5.

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2',4'-difluoroacetophenone by HF and DFT calculations.

Parimala K, Balachandran V.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jun;110:269-84. doi: 10.1016/j.saa.2013.03.058. Epub 2013 Mar 23.

PMID:
23578535
6.

Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.

Ramalingam S, Karabacak M, Periandy S, Puviarasan N, Tanuja D.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:207-20. doi: 10.1016/j.saa.2012.03.090. Epub 2012 May 14.

PMID:
22683556
7.

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.

Muthu S, Elamurugu Porchelvi E.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:275-86. doi: 10.1016/j.saa.2013.06.011. Epub 2013 Jun 20.

PMID:
23845985
8.

Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations.

Mathammal R, Monisha NR, Yasaswini S, Krishnakumar V.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 15;139:521-32. doi: 10.1016/j.saa.2014.11.057. Epub 2014 Dec 13.

PMID:
25579654
9.

Experimental, quantum chemical and natural bond orbital investigations of N-(2,4-dimethylphenyl)-2,2-dichloroacetamide and N-(3,5-dimethylphenyl)-2,2-dichloroacetamide.

Arjunan V, Kalaivani M, Sakiladevi S, Carthigayan C, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Mar;88:192-209. doi: 10.1016/j.saa.2011.12.027. Epub 2011 Dec 23.

PMID:
22225605
10.

Quantum chemical and spectroscopic investigations of 5-aminoquinoline.

Arjunan V, Mohan S, Balamourougane PS, Ravindran P.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Dec;74(5):1215-23. doi: 10.1016/j.saa.2009.09.039. Epub 2009 Oct 4.

PMID:
19854675
11.

Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.

Moorthi PP, Gunasekaran S, Swaminathan S, Ramkumaar GR.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25;137:412-22. doi: 10.1016/j.saa.2014.08.066. Epub 2014 Aug 30.

PMID:
25233034
12.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

Moorthi PP, Gunasekaran S, Ramkumaar GR.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:365-74. doi: 10.1016/j.saa.2014.01.067. Epub 2014 Jan 24.

PMID:
24508874
13.

Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol.

Ramalingam S, Periandy S, Karabacak M, Karthikeyan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:337-51. doi: 10.1016/j.saa.2012.11.107. Epub 2012 Dec 7.

PMID:
23274261
14.

Density functional theory studies on vibrational and electronic spectra of 2-chloro-6-methoxypyridine.

Arjunan V, Isaac AS, Rani T, Mythili CV, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1625-32. doi: 10.1016/j.saa.2011.02.018. Epub 2011 Feb 13.

PMID:
21382743
15.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

Karabacak M, Kose E, Sas EB, Kurt M, Asiri AM, Atac A.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:306-20. doi: 10.1016/j.saa.2014.08.141. Epub 2014 Oct 5.

PMID:
25448934
16.

Electronic [UV-Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR-mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations.

Karthikeyan N, Prince JJ, Ramalingam S, Periandy S.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 15;139:229-42. doi: 10.1016/j.saa.2014.11.112. Epub 2014 Dec 24.

PMID:
25561302
17.

A combined experimental and theoretical quantum chemical studies on 4-morpholinecarboxaldehyde.

Arjunan V, Rani T, Santhanalakshmi K, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1395-401. doi: 10.1016/j.saa.2011.04.074. Epub 2011 May 6.

PMID:
21601511
18.

Molecular structure, spectroscopic characterization (FT-IR, FT-Raman, UV and NMR), HOMO and LUMO analysis of 3-ethynylthiophene with DFT quantum chemical calculations.

Karabacak M, Bilgili S, Mavis T, Eskici M, Atac A.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:709-18. doi: 10.1016/j.saa.2013.06.089. Epub 2013 Jul 3.

PMID:
23886506
19.

A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole.

Arjunan V, Raj A, Anitha R, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 May 5;125:160-74. doi: 10.1016/j.saa.2014.01.070. Epub 2014 Feb 3.

PMID:
24548809
20.

Spectroscopic and quantum chemical studies on 4-acryloyl morpholine.

Arjunan V, Rani T, Santhanalakshmi K, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1386-94. doi: 10.1016/j.saa.2011.04.073. Epub 2011 May 10.

PMID:
21621452

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