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1دورية أكاديمية
المؤلفون: Phillip Miguel Kofoed, Anna A. Hoser, Frederik Diness, Silvia C. Capelli, Anders Østergaard Madsen
المصدر: IUCrJ, Vol 6, Iss 4, Pp 558-571 (2019)
مصطلحات موضوعية: conformational polymorphs, vibrational contributions to free energy, lattice dynamical models, ADPs refinement, DFT calculations, Crystallography, QD901-999
وصف الملف: electronic resource
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المؤلفون: Anna A. Hoser, Frederik Diness, Phillip Miguel Kofoed, Anders Ø. Madsen, Silvia C. Capelli
المصدر: IUCrJ
Kofoed, P M, Hoser, A A, Diness, F, Capelli, S C & Madsen, A Ø 2019, ' X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems ', IUCrJ, vol. 6, no. 4, pp. 558-571 . https://doi.org/10.1107/S2052252519003014
IUCrJ, Vol 6, Iss 4, Pp 558-571 (2019)مصطلحات موضوعية: Diffraction, Enthalpy, Ab initio, Thermodynamics, ADPs refinement, 010402 general chemistry, 010403 inorganic & nuclear chemistry, DFT calculations, 01 natural sciences, Biochemistry, conformational polymorphs, Normal mode, General Materials Science, lcsh:Science, Anisotropy, Physics, vibrational contributions to free energy, Anharmonicity, General Chemistry, Condensed Matter Physics, Quantitative Biology::Genomics, Research Papers, 0104 chemical sciences, lattice dynamical models, X-ray crystallography, Supercell (crystal), lcsh:Q
وصف الملف: application/pdf