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浏览/检索结果: 共8条，第1-8条 帮助 限定条件 发表日期：2015    专题：大连化学物理研究所    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 Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study 期刊论文 microporous and mesoporous materials, 2015, 卷号: 218, 页码: 160-166 作者:  Li, Haichao;  Wang, Juan;  Zhou, Danhong;  Tian, Dongxu;  Shi, Chuan 收藏  |  浏览/下载：33/0  |  提交时间：2015/11/17 Lewis acidity  DFT calculations  Lamellar zeolite  Interlayer-expanded zeolite  COE-4   Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation 期刊论文 acta materialia, 2015, 卷号: 97, 页码: 50-57 作者:  Zhang, H. F.;  Yao, B. D.;  Shi, L. Q.;  O'Connor, D. J.;  Huang, J. 收藏  |  浏览/下载：132/0  |  提交时间：2015/11/17 DFT  Irradiation effect  Uniaxial tension  Fracture  Ceramics   Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation 期刊论文 molecular physics, 2015, 卷号: 113, 期号: 13-14, 页码: 1794-1801 作者:  Luo, Kan;  Deng, Qihuang;  Zha, Xianhu;  Huang, Qing;  Francisco, Joseph S. 收藏  |  浏览/下载：66/0  |  提交时间：2015/11/17 stability  interfaces  density functional theory  mechanical properties   Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role 期刊论文 computational and theoretical chemistry, 2015, 卷号: 1064, 页码: 45-50 作者:  Li, Chaozheng;  Fu, Zhiqiang;  Zhang, Xiaoqian;  Liu, Yufang;  Wang, Yong 收藏  |  浏览/下载：19/0  |  提交时间：2015/11/17 Density functional theoretical calculation  Solvation effects  Iron  Transition state  Exothermic process   Investigation of the Structure and Active Sites of TiO2 Nanorod Supported VOx Catalysts by High-Field and Fast-Spinning V-51 MAS NMR 期刊论文 acs catalysis, 2015, 卷号: 5, 期号: 7, 页码: 3945-3952 作者:  Hu, Jian Zhi;  Xu, Suochang;  Li, Wei-Zhen;  Hu, Mary Y.;  Deng, Xuchu 收藏  |  浏览/下载：31/0  |  提交时间：2015/11/17 V-51 MAS NMR  chemical shift calculation  surface structure  catalytic active sites  NMR visibility of vanadium  methanol oxidative dehydrogenation reaction   Versatile Nickel-Lanthanum(III) Catalyst for Direct Conversion of Cellulose to Glycols 期刊论文 acs catalysis, 2015, 卷号: 5, 期号: 2, 页码: 874-883 作者:  Sun, Ruiyan;  Wang, Tingting;  Zheng, Mingyuan;  Deng, Weiqiao;  Pang, Jifeng 收藏  |  浏览/下载：131/0  |  提交时间：2015/11/17 cellulose  ethylene glycol  propylene glycol  nickel-lanthanum catalyst  dual route  theoretical calculation   A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts 期刊论文 chinese journal of catalysis, 2015, 卷号: 36, 期号: 2, 页码: 181-187 作者:  Ding, Wuchen;  Li, Weixue 收藏  |  浏览/下载：26/0  |  提交时间：2015/11/17 Titania  Core level shifts  X-ray photoelectron spectroscopy  Anion  Subtitutional doping  Interstitial doping  Density function theory  Thermodynamics   Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study 期刊论文 advance in structural bioinformatics, 2015, 卷号: 827, 页码: 187-203 作者:  Xu, Peijun;  Wang, Jinguang;  Xu, Yong;  Chu, Huiying;  Shen, Hujun 收藏  |  浏览/下载：29/0  |  提交时间：2015/11/17 DNA base pairs  Intercalators methylene blue trihydrate  Quantum mechanic methods  Charge density