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Journal Abstract Search
465 related items for PubMed ID: 23274252
1. 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. PubMed ID: 23274252 [Abstract] [Full Text] [Related]
2. 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. PubMed ID: 23845985 [Abstract] [Full Text] [Related]
3. Spectroscopic (FTIR, FT-Raman), molecular electrostatic potential, NBO and HOMO-LUMO analysis of P-bromobenzene sulfonyl chloride based on DFT calculations. Jeyavijayan S. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():890-9. PubMed ID: 25459613 [Abstract] [Full Text] [Related]
4. Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations. Arivazhagan M, Manivel S, Jeyavijayan S, Meenakshi R. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 05; 134():493-501. PubMed ID: 25048284 [Abstract] [Full Text] [Related]
5. Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory. Rajalakshmi K, Gunasekaran S, Kumaresan S. Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():466-79. PubMed ID: 24813275 [Abstract] [Full Text] [Related]
6. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods. Muthu S, Ramachandran G. Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 121():394-403. PubMed ID: 24280302 [Abstract] [Full Text] [Related]
7. Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations. Mathammal R, Monisha NR, Yasaswini S, Krishnakumar V. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():521-32. PubMed ID: 25579654 [Abstract] [Full Text] [Related]
8. 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 15; 96():207-20. PubMed ID: 22683556 [Abstract] [Full Text] [Related]
9. 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 03; 117():216-24. PubMed ID: 23994677 [Abstract] [Full Text] [Related]
10. 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]
11. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods. Saravanan S, Balachandran V. Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():604-20. PubMed ID: 24813291 [Abstract] [Full Text] [Related]
12. 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]
13. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. Rajamani T, Muthu S, Karabacak M. Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 05; 108():186-96. PubMed ID: 23474478 [Abstract] [Full Text] [Related]
14. 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]
15. Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane. Suvitha A, Periandy S, Govindarajan M, Gayathri P. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():900-12. PubMed ID: 25459692 [Abstract] [Full Text] [Related]
16. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory. Karabacak M, Calisir Z, Kurt M, Kose E, Atac A. Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan 15; 153():754-70. PubMed ID: 26483317 [Abstract] [Full Text] [Related]
18. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations. Nagabalasubramanian PB, Periandy S, Karabacak M, Govindarajan M. Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun 15; 145():340-352. PubMed ID: 25795608 [Abstract] [Full Text] [Related]