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Items: 1 to 20 of 186

1.

Structural, vibrational and quantum chemical investigations on 5-chloro-2-hydroxybenzamide and 5-chloro-2-hydroxybenzoic acid.

Arjunan V, Kalaivani M, Ravindran P, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1886-95. doi: 10.1016/j.saa.2011.05.082. Epub 2011 Jun 1.

PMID:
21689976
2.

DFT and ab initio quantum chemical studies on p-cyanobenzoic acid.

Arjunan V, Rani T, Varalakshmy L, Mohan S, Tedlamelekot F.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1449-54. doi: 10.1016/j.saa.2011.01.026. Epub 2011 Jan 26.

PMID:
21349760
3.

Fourier transform infrared and FT-Raman spectra, assignment, ab initio, DFT and normal co-ordinate analysis of 2-chloro-4-methylaniline and 2-chloro-6-methylaniline.

Arjunan V, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Mar;72(2):436-44. doi: 10.1016/j.saa.2008.10.017. Epub 2008 Oct 28.

PMID:
19081287
4.

Vibrational spectroscopic investigations, ab initio and DFT studies on 7-bromo-5-chloro-8-hydroxyquinoline.

Arjunan V, Mohan S, Ravindran P, Mythili CV.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 May;72(4):783-8. doi: 10.1016/j.saa.2008.11.021. Epub 2008 Nov 25.

PMID:
19112045
5.

Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.

Arjunan V, Balamourougane PS, Saravanan I, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 15;74(3):798-807. doi: 10.1016/j.saa.2009.08.020. Epub 2009 Aug 13.

PMID:
19716338
6.

Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol.

Mahadevan D, Periandy S, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):575-81. doi: 10.1016/j.saa.2010.11.025. Epub 2010 Nov 26.

PMID:
21185772
7.

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
8.

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
9.

Ab initio, density functional theory and structural studies of 4-amino-2-methylquinoline.

Arjunan V, Saravanan I, Ravindran P, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 1;74(2):375-84. doi: 10.1016/j.saa.2009.06.028. Epub 2009 Jun 17.

PMID:
19581121
10.

Structural, vibrational and DFT studies on 2-chloro-1H-isoindole-1,3(2H)-dione and 2-methyl-1H-isoindole-1,3(2H)-dione.

Arjunan V, Saravanan I, Ravindran P, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 15;74(3):642-9. doi: 10.1016/j.saa.2009.07.012. Epub 2009 Jul 18.

PMID:
19660980
11.

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
12.

FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.

Arivazhagan M, Jeyavijayan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jun;79(1):161-8. doi: 10.1016/j.saa.2011.02.029. Epub 2011 Mar 29.

PMID:
21450515
13.

FT-IR and FT-Raman, vibrational assignments, molecular geometry, ab initio (HF) and DFT (B3LYP) calculations for 1,3-dichlorobenzene.

Mahadevan D, Periandy S, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):962-9. doi: 10.1016/j.saa.2011.04.003. Epub 2011 Apr 13.

PMID:
21561799
14.

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
15.
16.

FT-IR and FT-Raman spectral investigation, computed IR intensity and Raman activity analysis and frequency estimation analysis on 4-chloro-2-bromoacetophenone using HF and DFT calculations.

Ramalingam S, Anbusrinivasan P, Periandy S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):826-34. doi: 10.1016/j.saa.2010.12.041. Epub 2010 Dec 21.

PMID:
21216662
17.

Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations.

Shakila G, Periandy S, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):732-9. doi: 10.1016/j.saa.2010.12.005. Epub 2010 Dec 10.

PMID:
21183400
18.

Experimental (FTIR and FT-Raman) and ab initio and DFT study of vibrational frequencies of 5-amino-2-nitrobenzoic acid.

Ramalingam M, Sundaraganesan N, Saleem H, Swaminathan J.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):23-30. doi: 10.1016/j.saa.2007.11.016. Epub 2007 Nov 28.

PMID:
18178128
19.

FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: a combined experimental and theoretical study.

Karabacak M, Karagöz D, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Jun;72(5):1076-83. doi: 10.1016/j.saa.2008.12.047. Epub 2009 Jan 6.

PMID:
19213598
20.

FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations.

Prabhu T, Periandy S, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):948-55. doi: 10.1016/j.saa.2011.04.001. Epub 2011 Apr 12.

PMID:
21550300
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