Vibrational analysis of L-serine using the density functional theory
文献类型：期刊论文
| 作者 | Zhang, Y ; Yin, W ; Zhang, P ; Xu, CY ; Han, SH ; Li, JC |
| 刊名 | CHINESE PHYSICS
 |
| 出版日期 | 2005 |
| 卷号 | 14期号:12页码:2585 |
| 关键词 | TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET AB-INITIO AMINO-ACIDS NEUTRON-SCATTERING MOLECULAR-DYNAMICS IINS SPECTROSCOPY DL-SERINE GLYCINE SPECTRA |
| ISSN号 | 1009-1963 |
| 通讯作者 | Zhang, Y (reprint author), Shandong Univ, Natl Key Lab Crystal Mat, Sch Phys & Microelect, Jinan 250100, Peoples R China. |
| 中文摘要 | 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/46524]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang, Y,Yin, W,Zhang, P,et al. Vibrational analysis of L-serine using the density functional theory[J]. CHINESE PHYSICS,2005,14(12):2585. |
| APA | Zhang, Y,Yin, W,Zhang, P,Xu, CY,Han, SH,&Li, JC.(2005).Vibrational analysis of L-serine using the density functional theory.CHINESE PHYSICS,14(12),2585. |
| MLA | Zhang, Y,et al."Vibrational analysis of L-serine using the density functional theory".CHINESE PHYSICS 14.12(2005):2585. |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。