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Journal Abstract Search

227 related items for PubMed ID: 17228900

  • 1. QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of difluoro- and dichloroethylenes.
    da Silva JV, Faria SH, Haiduke RL, Bruns RE.
    J Phys Chem A; 2007 Jan 25; 111(3):515-20. PubMed ID: 17228900
    [Abstract] [Full Text] [Related]

  • 2. QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of the fluorochloromethanes.
    da Silva JV, Haiduke RL, Bruns RE.
    J Phys Chem A; 2006 Apr 13; 110(14):4839-45. PubMed ID: 16599453
    [Abstract] [Full Text] [Related]

  • 3. QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.
    Silva AF, da Silva JV, Haiduke RL, Bruns RE.
    J Phys Chem A; 2011 Nov 17; 115(45):12572-81. PubMed ID: 21736290
    [Abstract] [Full Text] [Related]

  • 4. Quantum theory atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of benzene and hexafluorobenzene.
    da Silva JV, Oliveira AE, Hase Y, Bruns RE.
    J Phys Chem A; 2009 Jul 09; 113(27):7972-8. PubMed ID: 19522474
    [Abstract] [Full Text] [Related]

  • 5. How accessible is atomic charge information from infrared intensities? A QTAIM/CCFDF interpretation.
    Silva AF, Richter WE, Meneses HG, Faria SH, Bruns RE.
    J Phys Chem A; 2012 Aug 09; 116(31):8238-49. PubMed ID: 22724623
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  • 7. Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X(2)CY (X = H, F, Cl; Y = O, S) molecules.
    Faria SH, da Silva JV, Haiduke RL, Vidal LN, Vazquez PA, Bruns RE.
    J Phys Chem A; 2007 Aug 16; 111(32):7870-5. PubMed ID: 17616111
    [Abstract] [Full Text] [Related]

  • 8. A theoretical systematic study of a series of isocyanopolyynes.
    Vichietti RM, Haiduke RL.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 16; 114():197-204. PubMed ID: 23770509
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  • 10. Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model.
    Silva AF, Richter WE, Meneses HG, Bruns RE.
    Phys Chem Chem Phys; 2014 Nov 14; 16(42):23224-32. PubMed ID: 25254435
    [Abstract] [Full Text] [Related]

  • 11. QTAIM charge-charge flux-dipole flux models for the fundamental infrared intensities of BF3 and BCl3.
    Richter WE, Silva AF, Pitoli AC, Vazquez PA, Bruns RE.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Dec 14; 116():136-42. PubMed ID: 23933549
    [Abstract] [Full Text] [Related]

  • 12. Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride.
    Silva AF, Richter WE, Terrabuio LA, Haiduke RL, Bruns RE.
    J Chem Phys; 2014 Feb 28; 140(8):084306. PubMed ID: 24588168
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  • 14. The infrared vibrational intensities and polar tensors of HFCO and DFCO.
    Martins HP, Haiduke RL, Bruns RE.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Nov 28; 60(13):2947-52. PubMed ID: 15477129
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  • 15. Vibrational infrared intensities and polar tensors of 1,2-difluoroethylenes.
    Filho HP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Sep 28; 60(11):2627-33. PubMed ID: 15294253
    [Abstract] [Full Text] [Related]

  • 16. An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation.
    Terrabuio LA, Richter WE, Silva AF, Bruns RE, Haiduke RL.
    Phys Chem Chem Phys; 2014 Dec 07; 16(45):24920-8. PubMed ID: 25325528
    [Abstract] [Full Text] [Related]

  • 17. Characteristic infrared intensities of carbonyl stretching vibrations.
    Richter WE, Silva AF, Vidal LN, Bruns RE.
    Phys Chem Chem Phys; 2016 Jul 14; 18(26):17575-85. PubMed ID: 27306140
    [Abstract] [Full Text] [Related]

  • 18. Dynamic atomic contributions to infrared intensities of fundamental bands.
    Silva AF, Richter WE, Bassi AB, Bruns RE.
    Phys Chem Chem Phys; 2015 Nov 11; 17(45):30378-88. PubMed ID: 26508036
    [Abstract] [Full Text] [Related]

  • 19. A Charge-Charge Flux-Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds.
    Martins Filho PEC, Haiduke RLA.
    J Phys Chem A; 2024 Mar 21; 128(11):2058-2071. PubMed ID: 38457530
    [Abstract] [Full Text] [Related]

  • 20. The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces.
    Koziol L, Wang Y, Braams BJ, Bowman JM, Krylov AI.
    J Chem Phys; 2008 May 28; 128(20):204310. PubMed ID: 18513022
    [Abstract] [Full Text] [Related]

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