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科研机构

金属研究所 [3]

北京大学 [2]

厦门大学 [1]

理论物理研究所 [1]

上海药物研究所 [1]

青岛生物能源与过程研... [1]

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期刊论文 [13]

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2014 [13]

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发表日期：2014

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	Revisiting the NMR solution structure of the Ce148S type-I dockerin module from Clostridium thermocellum reveals a cohesin-primed conformation 期刊论文 JOURNAL OF STRUCTURAL BIOLOGY, 2014, 卷号: 188, 期号: 2, 页码: 188-193 作者: Chen, Chao; Cui, Zhenling; Xiao, Yan; Cui, Qiu; Smith, Steven P. 收藏 \| 浏览/下载：17/0 \| 提交时间：2015/11/02 Protein structure Protein-protein interaction Cellulosome Dockerin Cohesin Cis-proline
	Structure, function and inhibition of ent-kaurene synthase from Bradyrhizobium japonicum 期刊论文 SCIENTIFIC REPORTS, 2014, 卷号: 4, 期号: 6214 作者: Liu, Wenting; Feng, Xinxin; Zheng, Yingying; Huang, Chun-Hsiang; Nakano, Chiaki 收藏 \| 浏览/下载：38/0 \| 提交时间：2014/12/23
	Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides 期刊论文 ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 2014, 卷号: 70, 页码: 76-84 作者: Zeng, Qingfeng; Oganov, Artem R.; Lyakhov, Andriy O.; Xie, Congwei; Zhang, Xiaodong 收藏 \| 浏览/下载：17/0 \| 提交时间：2018/07/05 Computational Materials Discovery Hafnia-based Oxides Dielectric Materials
	An adaptive genetic algorithm for crystal structure prediction 期刊论文 http://dx.doi.org/10.1088/0953-8984/26/3/035402, 2014 Wu, S. Q.; Ji, M.; Wang, C. Z.; Nguyen, M. C.; Zhao, X.; Umemoto, K.; Wentzcovitch, R. M.; Ho, K. M.; 吴顺情收藏 \| 浏览/下载：2/0 \| 提交时间：2015/07/22 TOTAL-ENERGY CALCULATIONS POST-PEROVSKITE PHASE WAVE BASIS-SET AB-INITIO DATA EFFECTIVE POTENTIALS HIGH-PRESSURE MGSIO3 OPTIMIZATION MGO DISSOCIATION
	Pressure-induced planar N-6 rings in potassium azide 期刊论文 SCIENTIFIC REPORTS, 2014, 卷号: 4, 期号: -, 页码: 4358 Zhang, J; Zeng, Z; Lin, HQ; Li, YL 收藏 \| 浏览/下载：35/0 \| 提交时间：2014/04/25 CRYSTAL-STRUCTURE PREDICTION SODIUM-AZIDE INORGANIC AZIDES LITHIUM AZIDE NITROGEN DENSITY POLYMERIZATION HEXAAZABENZENE PRINCIPLES CHEMISTRY
	BaC: a thermodynamically stable layered superconductor 期刊论文 Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 38, 页码: 20780-20784 D. H. Wang; H. Y. Zhou; C. H. Hu; A. R. Oganov; Y. Zhong; G. H. Rao 收藏 \| 浏览/下载：20/0 \| 提交时间：2015/01/14 crystal-structure prediction intercalation compounds electronic-properties graphite pressure barium sodium diamond
	Variable-composition structural optimization and experimental verification of MnB3 and MnB4 期刊论文 Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 30, 页码: 15866-15873 H. Y. Niu; X. Q. Chen; W. J. Ren; Q. Zhu; A. R. Oganov; D. Z. Li; Y. Y. Li 收藏 \| 浏览/下载：20/0 \| 提交时间：2015/01/14 crystal-structure prediction superhard rhenium diboride total-energy calculations wave basis-set tungsten tetraboride metal borides 1st-principles search boron principles
	Computational materials discovery: the case of the W-B system 期刊论文 Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50 X. Y. Cheng; X. Q. Chen; D. Z. Li; Y. Y. Li 收藏 \| 浏览/下载：30/0 \| 提交时间：2014/04/18 computational materials discovery crystal structure tungsten borides phase stabilities mechanical properties density functional theory variable-compositional evolutionary search crystal-structure prediction initio molecular-dynamics total-energy calculations transition-metal borides augmented-wave method tungsten tetraboride mechanical-properties superhard materials solid-solutions single-crystal
	Discovery of binding proteins for a protein target using protein-protein docking-based virtual screening 期刊论文 proteins structure function and bioinformatics, 2014 Zhang, Changsheng; Tang, Bo; Wang, Qian; Lai, Luhua 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/13 protein-protein docking virtual screening protein design protein-protein interaction prediction binding energy landscape TNF alpha COMPUTATIONAL DESIGN CRYSTAL-STRUCTURE DRUG DESIGN TNF-ALPHA THERAPEUTICS PERSPECTIVE PREDICTION SCAFFOLDS EVOLUTION BIOLOGY
	Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX 期刊论文 philosophical magazine, 2014 Long, Yao; Chen, Jun 收藏 \| 浏览/下载：5/0 \| 提交时间：2015/11/11 GGA plus vdW phonon density of states thermodynamic property Hugoniot curve phase transition BETA-CYCLOTETRAMETHYLENE TETRANITRAMINE MOLECULAR-DYNAMICS SIMULATIONS BRILLOUIN-ZONE INTEGRATIONS FORCE-FIELD DERIVATION AUGMENTED-WAVE METHOD ENERGETIC MATERIALS THERMAL-CONDUCTIVITY CRYSTAL-STRUCTURE MECHANICAL-PROPERTIES ATOMISTIC SIMULATION

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