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Items: 1 to 20 of 126

1.

Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations.

Mishra A, Srivastava SK, Swati D.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:439-46. doi: 10.1016/j.saa.2013.04.086. Epub 2013 May 3.

PMID:
23747386
2.

Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.

Balachandran V, Karunakaran V.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr;106:284-98. doi: 10.1016/j.saa.2012.12.070. Epub 2013 Jan 23.

PMID:
23416886
3.

Vibrational spectroscopy investigation using ab initio and DFT vibrational analysis of 7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide.

Prasath M, Muthu S, Arun Balaji R.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:224-35. doi: 10.1016/j.saa.2013.04.104. Epub 2013 May 6.

PMID:
23732619
4.

Vibrational spectroscopic, electronic and quantum chemical investigations on 2,3-hexadiene.

Jayaprakash A, Arjunan V, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Oct 15;81(1):620-30. doi: 10.1016/j.saa.2011.06.064. Epub 2011 Jun 30.

PMID:
21763179
5.

Rotational isomers, spectroscopic (FT-IR, FT-Raman) studies and quantum chemical calculations on 2,4,6-tris(dimethylaminomethyl) phenol.

Karthick T, Balachandran V, Perumal S, Lakshmi A.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:52-66. doi: 10.1016/j.saa.2013.04.095. Epub 2013 May 3.

PMID:
23714184
6.

DFT, FT-Raman, FT-IR, HOMO-LUMO and NBO studies of 4-Methylmorpholine.

Balachandran V, Mahalakshmi G, Lakshmi A, Janaki A.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:1101-10. doi: 10.1016/j.saa.2012.07.112. Epub 2012 Aug 3.

PMID:
22929905
7.

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
8.

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
9.

Conformational, vibrational, NMR and DFT studies of N-methylacetanilide.

Arjunan V, Santhanam R, Rani T, Rosi H, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:182-96. doi: 10.1016/j.saa.2012.11.037. Epub 2012 Nov 29.

PMID:
23266693
10.

Vibrational spectra, DFT quantum chemical calculations and conformational analysis of P-iodoanisole.

Arivazhagan M, Anitha Rexalin D, Geethapriya J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:236-49. doi: 10.1016/j.saa.2013.04.106. Epub 2013 May 7.

PMID:
23727676
11.

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
12.

Molecular structure, tautomeric stability, protonation and deprotonation effects, vibrational, NMR and NBO analyses of 2,4-Dioxoimidazolidine-5-acetic acid (DOIAA) by quantum chemical calculations.

Sridevi C, Velraj G.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:533-43. doi: 10.1016/j.saa.2013.10.101. Epub 2013 Nov 7.

PMID:
24291430
13.

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine.

Karnan M, Balachandran V, Murugan M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:51-62. doi: 10.1016/j.saa.2012.05.007. Epub 2012 May 12.

PMID:
22658996
14.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

Guennoun L, Zaydoun S, El Jastimi J, Marakchi K, Komiha N, Kabbaj OK, El Hajji A, Guédira F.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:975-85. doi: 10.1016/j.saa.2012.07.052. Epub 2012 Aug 1.

PMID:
22925973
15.

Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: a comparative density functional study.

Kaya MF, Parlak C, Keşan G, Alver Ö, Tursun M.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:1-9. doi: 10.1016/j.saa.2013.04.100. Epub 2013 May 6.

PMID:
23694955
16.

Vibrational spectroscopic studies and DFT calculations of 4-bromo-o-xylene.

Arivazhagan M, Meenakshi R.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:419-30. doi: 10.1016/j.saa.2012.01.062. Epub 2012 Feb 3.

PMID:
22430759
17.

FT-IR, FT-Raman and UV spectral investigation: computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT.

Govindarajan M, Karabacak M, Udayakumar V, Periandy S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Mar;88:37-48. doi: 10.1016/j.saa.2011.11.052. Epub 2011 Dec 3.

PMID:
22197345
18.
19.

Anharmonic vibrational studies of L-aspartic acid using HF and DFT calculations.

Alam MJ, Ahmad S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:992-1004. doi: 10.1016/j.saa.2012.07.135. Epub 2012 Aug 8.

PMID:
22939282
20.

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