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Items: 1 to 20 of 179

1.

DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides.

Arul Dhas D, Hubert Joe I, Roy SD, Balachandran S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:89-99. doi: 10.1016/j.saa.2013.01.081. Epub 2013 Feb 9.

PMID:
23466319
2.

Spectroscopic investigation and hydrogen-bonding analysis of triazinones.

Dhas DA, Joe IH, Roy SD, Balachandran S.

J Mol Model. 2012 Aug;18(8):3587-608. doi: 10.1007/s00894-011-1237-7. Epub 2012 Feb 17.

PMID:
22350295
3.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

Karabacak M, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:590-9. doi: 10.1016/j.saa.2011.11.022. Epub 2011 Nov 18.

PMID:
22153741
4.

Experimental and DFT studies on the vibrational and electronic spectra and NBO analysis of 2-amino-3-((E)-(9-p-tolyl-9H-carbazol-3-yl) methyleneamino) maleonitrile.

Meng N, Zhang Y, Wang Y, Ma K, Zhao J, Tang G.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:494-507. doi: 10.1016/j.saa.2013.10.108. Epub 2013 Nov 8.

PMID:
24291425
5.

Vibrational spectra and natural bond orbital analysis of the herbicidal molecule 2(4-chlorophenoxy)-2-methyl propionic acid.

Monicka JC, James C.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):718-25. doi: 10.1016/j.saa.2010.12.001. Epub 2010 Dec 8.

PMID:
21185226
6.

DFT computations and spectroscopic analysis of a pesticide: chlorothalonil.

Dhas DA, Joe IH, Roy SD, Freeda TH.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):36-44. doi: 10.1016/j.saa.2010.04.020. Epub 2010 Apr 24.

PMID:
20537938
7.

Vibrational spectroscopic studies, NLO, HOMO-LUMO and electronic structure calculations of α,α,α-trichlorotoluene using HF and DFT.

Govindarajan M, Karabacak M, Periandy S, Xavier S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Aug;94:53-64. doi: 10.1016/j.saa.2012.03.074. Epub 2012 Mar 29.

PMID:
22516115
8.

Spectroscopic analysis and DFT calculations of a food additive carmoisine.

Snehalatha M, Ravikumar C, Hubert Joe I, Sekar N, Jayakumar VS.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Apr;72(3):654-62. doi: 10.1016/j.saa.2008.11.017. Epub 2008 Nov 24.

PMID:
19124271
9.

Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: a combined experimental and theoretical analysis.

Karabacak M, Kose E, Atac A, Ali Cipiloglu M, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:892-908. doi: 10.1016/j.saa.2012.07.077. Epub 2012 Jul 31.

PMID:
22902933
10.

Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.

Sarojini K, Krishnan H, Kanakam CC, Muthu S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:159-70. doi: 10.1016/j.saa.2013.01.060. Epub 2013 Feb 8.

PMID:
23466326
11.

Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.

Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):252-62. doi: 10.1016/j.saa.2007.12.019. Epub 2007 Dec 28.

PMID:
18243781
12.

Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.

Arivazhagan M, Jeyavijayan S, Geethapriya J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:14-25. doi: 10.1016/j.saa.2012.11.032. Epub 2012 Nov 23.

PMID:
23274252
13.

Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: a density functional theoretical approach.

Arul Dhas D, Hubert Joe I, Roy SD, Balachandran S.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:583-96. doi: 10.1016/j.saa.2014.06.137. Epub 2014 Jul 18.

PMID:
25216343
14.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

Govindarajan M, Karabacak M, Periandy S, Tanuja D.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:231-45. doi: 10.1016/j.saa.2012.06.014. Epub 2012 Jun 15.

PMID:
22765942
15.

FT-IR, FT-Raman spectra and quantum chemical calculations of some chloro substituted phenoxy acetic acids.

Sundaraganesan N, Meganathan C, Karthikeyan B.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jul;70(2):430-8. doi: 10.1016/j.saa.2007.12.022. Epub 2007 Dec 31.

PMID:
18282793
16.

Experimental and DFT studies on the vibrational and electronic spectra of 9-p-tolyl-9H-carbazole-3-carbaldehyde.

Wang Y, Zhang Y, Ni H, Meng N, Ma K, Zhao J, Zhu D.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:296-306. doi: 10.1016/j.saa.2014.06.103. Epub 2014 Jun 27.

PMID:
25078462
17.

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate.

Ayyappan S, Sundaraganesan N, Aroulmoji V, Murano E, Sebastian S.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):264-75. doi: 10.1016/j.saa.2010.05.021. Epub 2010 May 24.

PMID:
20621610
18.

Vibrational and electronic spectra of 5-Acetyluracil - an experimental and theoretical study.

Veeraiah A, Chaitanya K, Veeraiah V, Prasad MV, Udaya Sri N.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Sep;95:648-57. doi: 10.1016/j.saa.2012.04.070. Epub 2012 Apr 22.

PMID:
22579332
19.

FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin.

Udaya Sri N, Chaitanya K, Prasad MV, Veeraiah V, Veeraiah A.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:728-36. doi: 10.1016/j.saa.2012.07.055. Epub 2012 Jul 24.

PMID:
22892370
20.

Experimental (FT-IR, FT-Raman and UV-Vis) spectra and theoretical DFT investigations of 2,3-diaminophenazine.

Sylvestre S, Sebastian S, Oudayakumar K, Jayavarthanan T, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:401-12. doi: 10.1016/j.saa.2012.05.047. Epub 2012 May 24.

PMID:
22722074
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