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浏览/检索结果: 共26条，第1-10条 帮助 限定条件 发表日期：2010    专题：厦门大学    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 Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator 期刊论文 http://dx.doi.org/10.1021/ja103742k, 2010 Rao, Li; Cui, Qiang; Xu, Xin; 徐昕 收藏  |  浏览/下载：55/0  |  提交时间：2015/07/22 MOLECULAR-DYNAMICS SIMULATIONS  AB-INITIO PSEUDOPOTENTIALS  FREE-ENERGY SIMULATIONS  QM/MM METHODS  BIOMOLECULAR SYSTEMS  TRANSITION-ELEMENTS  ENZYME-REACTIONS  INSIGHTS  SOLVATION  HYDRATION   A Transferable Nonbonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins 期刊论文 2010 Wu, Ruibo; Lu, Zhenyu（NYU, Dept Chem）; Cao, Zexing; 曹泽星; Zhang, Yingkai（NYU, Dept Chem） 收藏  |  浏览/下载：6/0  |  提交时间：2012/03/18 Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway 期刊论文 http://dx.doi.org/10.1021/jp106560s, 2010 Wang, BJ; Cao, ZX; 曹泽星 收藏  |  浏览/下载：5/0  |  提交时间：2013/12/12 BETA-LACTAM ANTIBIOTICS  SOLVATION FREE-ENERGY  AMIDE HYDROLYSIS  AB-INITIO  ALKALINE-HYDROLYSIS  AQUEOUS-SOLUTION  PROMOTED HYDROLYSIS  MOLECULAR-DYNAMICS  THEORETICAL CALCULATION  PROTON-EXCHANGE   First-principles investigations on phase stability and electronic structures of Yb1-xMxAl3 (M = Ho, Er and Tm) alloys 期刊论文 http://dx.doi.org/10.1016/j.intermet.2010.08.034, 2010 Zhou, Jian; Sa, Baisheng; Sun, Zhimei; 周健; 孙志梅 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 AB-INITIO  THERMOELECTRIC-MATERIALS  LOCALIZATION  VALENCY   Structural Design and Two-Dimensional Conductivity of Sheet-Tube Frameworks 期刊论文 http://dx.doi.org/10.1021/jp1083289, 2010 Hu, C. H.; Wu, S. Q.; Wen, Y. H.; Yang, Y.; Zhu, Z. Z.; 杨勇 收藏  |  浏览/下载：53/0  |  提交时间：2013/12/12 METAL-ORGANIC FRAMEWORKS  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  HYDROGEN-STORAGE  CARBON NANOTUBES  AB-INITIO  ADSORPTION  SITES  ELECTRODES   Structural Design and Two-Dimensional Conductivity of Sheet-Tube Frameworks 期刊论文 http://dx.doi.org/10.1021/jp1083289, 2010 Hu, C. H.; Wu, S. Q.; Wen, Y. H.; Yang, Y.; Zhu, Z. Z.; 文玉华 收藏  |  浏览/下载：50/0  |  提交时间：2013/12/12 METAL-ORGANIC FRAMEWORKS  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  HYDROGEN-STORAGE  CARBON NANOTUBES  AB-INITIO  ADSORPTION  SITES  ELECTRODES   Structural Design and Two-Dimensional Conductivity of Sheet-Tube Frameworks 期刊论文 http://dx.doi.org/10.1021/jp1083289, 2010 Hu, CH; Wu, SQ; Wen, YH; Yang, Y; Zhu, ZZ; 吴顺情 收藏  |  浏览/下载：52/0  |  提交时间：2013/12/12 METAL-ORGANIC FRAMEWORKS  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  HYDROGEN-STORAGE  CARBON NANOTUBES  AB-INITIO  ADSORPTION  SITES  ELECTRODES   Structural Design and Two-Dimensional Conductivity of Sheet-Tube Frameworks 期刊论文 http://dx.doi.org/10.1021/jp1083289, 2010 Hu, C. H.; Wu, S. Q.; Wen, Y. H.; Yang, Y.; Zhu, Z. Z.; 朱梓忠 收藏  |  浏览/下载：50/0  |  提交时间：2013/12/12 METAL-ORGANIC FRAMEWORKS  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  HYDROGEN-STORAGE  CARBON NANOTUBES  AB-INITIO  ADSORPTION  SITES  ELECTRODES   Growth Kinetic Processes of AlN Molecules on the Al-Polar Surface of AlN 期刊论文 http://dx.doi.org/10.1021/jp100084q, 2010 Ma, Jun; Zhuang, Qinqin; Chen, Guran; Huang, Chengcheng; Li, Shuping; Wang, Huiqiong; Kang, Junyong; 王惠琼 收藏  |  浏览/下载：3/0  |  提交时间：2013/12/12 HIGH-QUALITY ALN  CHEMICAL-VAPOR-DEPOSITION  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  BEAM EPITAXY  THIN-FILMS  DIFFUSION  SAPPHIRE  SUBSTRATE  MORPHOLOGY   Ab initio valence bond study on AB-type molecules. A description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B) 期刊论文 2010 Liao, XL; Mo, YR; Wu, W; 吴玮; Zhang, QE; 张乾二 收藏  |  浏览/下载：3/0  |  提交时间：2012/04/27 valence bond theory  ionicity  electronegativity