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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 发表日期：2012    专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Correlation of the atomic and electronic structures and the optical properties of the Sigma 5(210)/[001] symmetric tilt grain boundary in yttrium aluminum garnet 期刊论文 acta materialia, 2012 Jiang, Shengli; Chen, Jun; Lu, Tiecheng; Long, Yao; Sun, Kai 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 First principles  YAG grain boundary  Electronic structure  Optical properties  ND-YAG  CERAMIC LASERS  SIGMA 11  ALPHA-AL2O3  SEGREGATION  SIMULATION  IMPURITIES  SURFACE   Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study 期刊论文 journal of chemical physics, 2012 Shao, Qiang; Gao, Yi Qin 收藏  |  浏览/下载：11/0  |  提交时间：2015/11/12 biochemistry  hydrogen bonds  molecular biophysics  molecular dynamics method  proteins  water  BETA-HAIRPIN  CONFORMATIONAL-CHANGES  AQUEOUS-SOLUTION  DENATURED STATE  PROTEIN-A  B-DOMAIN  TRIFLUOROETHANOL  PEPTIDES  MECHANISM  NMR   Counterion Effects on the Denaturing Activity of Guanidinium Cation to Protein 期刊论文 journal of chemical theory and computation, 2012 Shao, Qiang; Fan, Yubo; Yang, Lijiang; Gao, Yi Qin 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/10 KIRKWOOD-BUFF THEORY  PREFERENTIAL INTERACTION PARAMETERS  MOLECULAR-DYNAMICS SIMULATION  TRIMETHYLAMINE N-OXIDE  WATER-STRUCTURE  B-DOMAIN  CHLORIDE SOLUTIONS  EQUILIBRIUM INTERMEDIATE  BIOCHEMICAL REACTIONS  POTENTIAL FUNCTIONS   Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles 期刊论文 computational materials science, 2012 Zhang, Guoqing; Yang, Junzhi; Fu, He; Zheng, Jie; Li, Yan; Li, Xingguo 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/10 Calcium borohydride diammoniate  Hydrogen storage  First-principles  Electronic properties  Hydrogen removal energies  BOROHYDRIDE  AMMONIA  COMPLEX  ENERGY  DEHYDROGENATION  AMIDOBORANES  DYNAMICS  HYDRIDES  LITHIUM  BORANE   Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes 期刊论文 journal of chemical physics, 2012 Wei, Peng; Sun, Lili; Benassi, Enrico; Shen, Ziyong; Sanvito, Stefano; Hou, Shimin 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/10 ELECTRONIC DEVICES  QUANTUM-INTERFERENCE  SPINTRONICS  1ST-PRINCIPLES  SPECTROSCOPY  CONDUCTANCE  CHEMISTRY  FORMALISM