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Items: 1 to 20 of 107

1.

Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer.

Akçay HT, Bayrak R.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:142-52. doi: 10.1016/j.saa.2013.11.028. Epub 2013 Nov 16.

PMID:
24309175
2.

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 NR, Muthu S, Sampathkrishnan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;120:237-51. doi: 10.1016/j.saa.2013.10.007. Epub 2013 Oct 17.

PMID:
24184626
3.

Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one.

Tanak H, Köysal Y, Yavuz M, Büyükgüngör O, Sancak K.

J Mol Model. 2010 Mar;16(3):447-57. doi: 10.1007/s00894-009-0559-1. Epub 2009 Jul 22.

PMID:
19629547
4.

Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on pycolinaldehyde oxime.

Suvitha A, Periandy S, Boomadevi S, Govindarajan M.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:216-24. doi: 10.1016/j.saa.2013.07.080. Epub 2013 Aug 6.

PMID:
23994677
5.

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
6.

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
7.
8.

Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile.

Agarwal P, Bee S, Gupta A, Tandon P, Rastogi VK, Mishra S, Rawat P.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:464-82. doi: 10.1016/j.saa.2013.10.104. Epub 2013 Nov 7.

PMID:
24287056
9.

Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate.

Köysal Y, Tanak H.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:106-15. doi: 10.1016/j.saa.2012.02.054. Epub 2012 Mar 10.

PMID:
22465776
10.

Design, synthesis, computational calculation and biological evaluation of some novel 2-thiazolyl hydrazones.

Anbazhagan R, Sankaran KR.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:984-93. doi: 10.1016/j.saa.2014.06.160. Epub 2014 Aug 4.

PMID:
25168236
11.

Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations.

Karakurt T, Dinçer M, Cetin A, Sekerci M.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):189-98. doi: 10.1016/j.saa.2010.05.006. Epub 2010 May 21.

PMID:
20542728
12.

N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate: synthesis, experimental, theoretical characterization and biological activities.

Orek C, Koparir P, Koparir M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:923-34. doi: 10.1016/j.saa.2012.07.082. Epub 2012 Aug 1.

PMID:
22906969
13.

Vibrational investigation, molecular orbital studies and molecular electrostatic potential map analysis on 3-chlorobenzoic acid using hybrid computational calculations.

Ramalingam S, Babu PD, Periandy S, Fereyduni E.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):210-20. doi: 10.1016/j.saa.2011.09.030. Epub 2011 Sep 20.

PMID:
21993254
14.

A new look into conformational, vibrational and electronic structure analysis of 3,4-dimethoxybenzonitrile.

Arjunan V, Devi L, Remya P, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:302-13. doi: 10.1016/j.saa.2013.04.116. Epub 2013 May 9.

PMID:
23743036
15.

Letrozole is superior to anastrozole in suppressing breast cancer tissue and plasma estrogen levels.

Geisler J, Helle H, Ekse D, Duong NK, Evans DB, Nordbø Y, Aas T, Lønning PE.

Clin Cancer Res. 2008 Oct 1;14(19):6330-5. doi: 10.1158/1078-0432.CCR-07-5221.

16.

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
17.

Spectroscopic properties, NLO, HOMO-LUMO and NBO analysis of 2,5-Lutidine.

Govindarajan M, Karabacak M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:421-35. doi: 10.1016/j.saa.2012.05.067. Epub 2012 Jun 4.

PMID:
22722076
18.

Quantum chemical computational studies on 5-(4-bromophenylamino)-2-methylsulfanylmethyl-2H-1,2,3-triazol-4-carboxylic acid ethyl ester.

Tokatlı A, Ozen E, Ucun F, Bahçeli S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Mar;78(3):1201-11. doi: 10.1016/j.saa.2010.12.083. Epub 2011 Jan 5.

PMID:
21247796
19.

Letrozole suppresses plasma estradiol and estrone sulphate more completely than anastrozole in postmenopausal women with breast cancer.

Dixon JM, Renshaw L, Young O, Murray J, Macaskill EJ, McHugh M, Folkerd E, Cameron DA, A'Hern RP, Dowsett M.

J Clin Oncol. 2008 Apr 1;26(10):1671-6. doi: 10.1200/JCO.2007.13.9279.

20.

Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: a comparative study.

Arjunan V, Govindaraja ST, Sakiladevi S, Kalaivani M, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):196-209. doi: 10.1016/j.saa.2011.09.029. Epub 2011 Sep 20.

PMID:
21993258
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