Grupo de tecnologías basadas en materiales híbridos inorgánicos-orgánicos
GMHIO
University of Würzburg
Wurzburgo, AlemaniaPublications en collaboration avec des chercheurs de University of Würzburg (6)
2014
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FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 132, pp. 430-445
2010
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FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
Journal of Molecular Structure: THEOCHEM, Vol. 940, Núm. 1-3, pp. 29-44
2007
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
Chemical Physics, Vol. 340, Núm. 1-3, pp. 17-31
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FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-Bromouracil
Journal of Raman Spectroscopy, Vol. 38, Núm. 10, pp. 1227-1241
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Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles
International Journal of Quantum Chemistry, Vol. 107, Núm. 5, pp. 1099-1114
2006
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IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3-aminobenzonitrile molecule
International Journal of Quantum Chemistry, Vol. 106, Núm. 8, pp. 1885-1901