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Journal Abstract Search

323 related items for PubMed ID: 23063858

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  • 2. 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. PubMed ID: 24287056
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  • 3. Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide--a DFT approach.
    Krishnakumar V, Murugeswari K, Surumbarkuzhali N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():410-20. PubMed ID: 23792236
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  • 4. Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin.
    Joseph L, Sajan D, Reshmy R, Arun Sasi BS, Erdogdu Y, Thomas KK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec; 99():234-47. PubMed ID: 23078790
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  • 9. An ab initio and DFT study of structure and vibrational spectra of gamma form of oleic acid: comparison to experimental data.
    Mishra S, Chaturvedi D, Kumar N, Tandon P, Siesler HW.
    Chem Phys Lipids; 2010 Feb; 163(2):207-17. PubMed ID: 19941842
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  • 10. 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. PubMed ID: 21763179
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  • 11. NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.
    Padmaja L, Amalanathan M, Ravikumar C, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):349-56. PubMed ID: 19640777
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  • 12. Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine.
    Ramkumaar GR, Srinivasan S, Bhoopathy TJ, Gunasekaran S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec 01; 99():189-95. PubMed ID: 23064549
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  • 13. 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 01; 97():1101-10. PubMed ID: 22929905
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  • 16. Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations.
    Karabacak M, Postalcilar E, Cinar M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan 01; 85(1):261-70. PubMed ID: 22032973
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  • 18. 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 01; 79(5):1747-56. PubMed ID: 21680229
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  • 20. Density functional theory study on characterization of 3-chloro-1,2-benzisothiazole.
    Xavier RJ, Gobinath E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 01; 91():248-55. PubMed ID: 22381799
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