Vibrational analysis of L-serine using the density functional theory

Content Provider	Scilit
Author	Ying, Zhang Wen, Yin Peng, Zhang Chang-Ye, Xu Sheng-Hao, Han Ji-Chen, Li
Copyright Year	2005
Description	Journal: Chinese Physics 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.
Related Links	http://iopscience.iop.org/article/10.1088/1009-1963/14/12/033/pdf
Ending Page	2589
Page Count	5
Starting Page	2585
ISSN	10091963
e-ISSN	17414199
DOI	10.1088/1009-1963/14/12/033
Journal	Chinese Physics
Issue Number	12
Volume Number	14
Language	English
Publisher	IOP Publishing
Publisher Date	2005-11-30
Access Restriction	Open
Subject Keyword	Journal: Chinese Physics Atomic, Molecular and Chemical Physics Density Functional Theory Molecular Dynamics Intermolecular Interactions Dynamics Simulation
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy