454 related articles for article (PubMed ID: 20933461)
41. Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations.
Krishnakumar V; Prabavathi N; Muthunatesan S
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Feb; 69(2):528-33. PubMed ID: 17553736
[TBL] [Abstract][Full Text] [Related]
42. A scaled quantum mechanical approach of vibrational analysis of o-tolunitrile based on FTIR and FT Raman spectra, ab initio, Hartree Fock and DFT methods.
Nagabalasubramanian PB; Periandy S; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec; 74(5):1280-7. PubMed ID: 19875327
[TBL] [Abstract][Full Text] [Related]
43. 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. PubMed ID: 19213598
[TBL] [Abstract][Full Text] [Related]
44. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.
Govindarajan M; Ganasan K; Periandy S; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug; 79(3):646-53. PubMed ID: 21530378
[TBL] [Abstract][Full Text] [Related]
45. FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol.
Sundaraganesan N; Anand B; Meganathan C; Joshua BD
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):561-6. PubMed ID: 17324616
[TBL] [Abstract][Full Text] [Related]
46. Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.
Parimala K; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):711-23. PubMed ID: 21795105
[TBL] [Abstract][Full Text] [Related]
47. Experimental (FT-IR and FT-Raman) and theoretical (HF and DFT) investigation, IR intensity, Raman activity and frequency estimation analyses on 1-bromo-4-chlorobenzene.
Udayakumar V; Periandy S; Ramalingam S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):920-7. PubMed ID: 21550298
[TBL] [Abstract][Full Text] [Related]
48. 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; 77(1):264-75. PubMed ID: 20621610
[TBL] [Abstract][Full Text] [Related]
49. FTIR and FT Raman spectra, vibrational assignments, ab initio, DFT and normal coordinate analysis of alpha,alpha dichlorotoluene.
Nagabalasubramanian PB; Periandy S; Mohan S; Govindarajan M
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul; 73(2):277-80. PubMed ID: 19345137
[TBL] [Abstract][Full Text] [Related]
50. Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
Li XH; Tang ZX; Zhang XZ
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep; 74(1):168-73. PubMed ID: 19553157
[TBL] [Abstract][Full Text] [Related]
51. The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates.
Doddamani SB; Ramoji A; Yenagi J; Tonannavar J
Spectrochim Acta A Mol Biomol Spectrosc; 2007 May; 67(1):150-9. PubMed ID: 16942913
[TBL] [Abstract][Full Text] [Related]
52. FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one.
Arjunan V; Saravanan I; Ravindran P; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):28-35. PubMed ID: 20605517
[TBL] [Abstract][Full Text] [Related]
53. DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.
Krishnakumar V; Ramasamy R
Spectrochim Acta A Mol Biomol Spectrosc; 2005 Feb; 61(4):673-83. PubMed ID: 15649800
[TBL] [Abstract][Full Text] [Related]
54. Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene.
Krishnakumar V; Prabavathi N; Muthunatesan S
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Oct; 70(5):991-6. PubMed ID: 18035588
[TBL] [Abstract][Full Text] [Related]
55. Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene.
Arunagiri C; Arivazhagan M; Subashini A
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):1747-56. PubMed ID: 21680229
[TBL] [Abstract][Full Text] [Related]
56. Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.
Krishnakumar V; Mathammal R; Muthunatesan S
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun; 70(1):201-9. PubMed ID: 17822949
[TBL] [Abstract][Full Text] [Related]
57. Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes.
Teimouri A; Chermahini AN; Taban K; Dabbagh HA
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Mar; 72(2):369-77. PubMed ID: 19042151
[TBL] [Abstract][Full Text] [Related]
58. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
Chandra S; Saleem H; Sebastian S; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 May; 78(5):1515-24. PubMed ID: 21377921
[TBL] [Abstract][Full Text] [Related]
59. Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.
Umar Y; Morsy MA
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr; 66(4-5):1133-40. PubMed ID: 16872884
[TBL] [Abstract][Full Text] [Related]
60. Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.
Krishnakumar V; Ramasamy R
Spectrochim Acta A Mol Biomol Spectrosc; 2005 Sep; 61(11-12):2526-32. PubMed ID: 16043044
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]