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浏览/检索结果: 共16条，第1-10条 帮助 限定条件 专题：山东大学    第一署名单位    第一作者单位    通讯作者单位    发表日期：2014     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Electronic transport properties of indolyl spirooxazine/merooxazine-based light-driven molecular switch: The effect of amino/nitro substituents 期刊论文 Physica, B. Condensed Matter, 2014, 页码: 41-46 作者:  H. Zhao;  Y.Q. Xu;  W.K. Zhao;  K. Gao;  D.S. Liu 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 Molecular electronics  Density functional theory  Optical molecular switch  Nonequilibrium Green\'s function  Spirooxazine   Pressure-induced ferroelastic phase transition in SnO_2 from density functional theory 期刊论文 The Journal of Chemical Physics, 2014, 期号: 16, 页码: 164706-1-164706-5 作者:  Lei Yang;  Weiliu Fan;  Yanlu Li;  Lei Wei;  Xian Zhao 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 octahedral  distortion  energy   The adsorption and dissociation of H2S on Cu(100) surface: A DTF study 期刊论文 Surface Science, 2014, 卷号: 620, 页码: 51-58 作者:  Chen S.;  Sun S.;  Lian B.;  Ma Y.;  Yan Y. 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 Adsorption  Density functional theory  Dissociation  H2S   Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes 期刊论文 JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 2 作者:  Wang, Ruo-xi;  Zhang, Dong-ju;  Zhu, Rong-xiu;  Liu, Cheng-bu 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/17 Adsorption  Boron nitride nanotubes  Density functional theory  Fe  doping  Pentachlorophenol   A Density Functional Theory Study on the Catalytic Mechanism of Hydroxycinnamoyl-CoA Hydratase-Lyase 期刊论文 International Journal of Quantum Chemistry, 2014, 期号: 3, 页码: 249-254 作者:  Guangcai Ma;  Yongjun Liu;  Chengbu Liu;  Yulin Li;  Lixin Wei 收藏  |  浏览/下载：10/0  |  提交时间：2019/12/17 vanillin  necessary  substrate   Theoretical Study of CO Chemisorption on Au(111) and PdAu Alloy Surfaces 期刊论文 Journal of computational and theoretical nanoscience, 2014, 卷号: 11, 期号: 1, 页码: 41-46 作者:  Yingying Wang;  Dongju Zhang;  Chengbu Liu 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 PdAu Alloy  CO Adsorption  Density Functional Theory   Theoretical Investigation on the Dissociation of (R)-Benzoin Catalyzed by Benzaldehyde Lyase 期刊论文 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 6, 页码: 375-382 作者:  Zhang, Jing;  Sheng, Xiang;  Hou, QianQian;  Liu, Yongjun 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 benzaldehyde lyase  density functional theory method  reaction  mechanism  THDP-dependent enzyme  R-benzoin   The electronic structures, Born effective charge tensors,and phonon properties of cubic, tetragonal,orthorhombic, and rhombohedral K_(0.5)Na_(0.5)NbO_3: A first-principles comparative study 期刊论文 Chinese Physics B, 2014, 期号: 12, 页码: 394-401 作者:  Zhou SL(周树兰);  Zhao X(赵显);  Jiang XP(江向平);  Han XD(韩晓东) 收藏  |  浏览/下载：8/0  |  提交时间：2019/12/17 Born effective charge  phonon dispersion  density functional theory(DFT)  phase instability of K0.5Na0.5NbO3   A Density Functional Theory Study on the Catalytic Mechanism of Hydroxycinnamoyl-CoA Hydratase-Lyase 期刊论文 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 4, 页码: 249-254 作者:  Ma, Guangcai;  Li, Yulin;  Wei, Lixin;  Liu, Yongjun;  Liu, Chengbu 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 hydroxycinnamoyl-CoA hydratase-lyase  density functional theory method  catalytic mechanism  substrate specificity   Reaction mechanisms for dithiothreitol as a measure of particulate matter induced oxidative potential activity by density functional theory 期刊论文 KOREAN JOURNAL OF CHEMICAL ENGINEERING, 2014, 卷号: 31, 期号: 7, 页码: 1115-1119 作者:  Bei, Yiling;  Liu, Qingyang 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 Particulate Matter  Dithiothreitol  Oxidative Potential Activity  Density Functional Theory