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Persistent URL http://purl.org/net/epubs/work/37185
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Record Id 37185
Title Vibrational analysis of L-serine using the density functional theory
Abstract In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory (DFT) within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10-200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.
Organisation CCLRC , ISIS , ISIS-HET
Keywords Density Function Theory , Inelastic Incoherent Neutron Scattering , Molecular Dynamics , ISIS 2005
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Language English (EN)
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Journal Article Chinese Physics 14, no. 12 (2005): 2585-2589. doi:10.1088/1009-1963/14/12/034 2005