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598 related items for PubMed ID: 24060478
1. Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide. Balachandran V, Janaki A, Nataraj A. Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():321-30. PubMed ID: 24060478 [Abstract] [Full Text] [Related]
2. Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations. Balachandran V, Murugan M, Nataraj A, Karnan M, Ilango G. Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():538-49. PubMed ID: 24892532 [Abstract] [Full Text] [Related]
16. 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 24; 96():207-20. PubMed ID: 22683556 [Abstract] [Full Text] [Related]
17. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach. Prabavathi N, Senthil Nayaki N, Venkatram Reddy B. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():1134-48. PubMed ID: 25459510 [Abstract] [Full Text] [Related]
19. Synthesis, structural and spectral analysis of (E)-N'-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate by density functional theory. Govindarasu K, Kavitha E, Sundaraganesan N, Suresh M, Syed Ali Padusha M. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():1123-36. PubMed ID: 25189524 [Abstract] [Full Text] [Related]