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浏览/检索结果: 共16条，第1-10条 帮助 限定条件 学科主题：物理化学     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 Framework Stability and Bronsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study 期刊论文 chemphyschem, 2014, 卷号: 15, 期号: 8, 页码: 1700-1707 作者:  Li, Haichao;  Zhou, Danhong;  Tian, Dongxu;  Shi, Chuan;  Mueller, Ulrich 收藏  |  浏览/下载：29/0  |  提交时间：2015/11/16 Bronsted acidity  density functional calculations  interlayer pore expansion  isomorphously substituted COE-4  lamellar zeolites   Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks 期刊论文 science china-chemistry, 2014, 卷号: 57, 期号: 1, 页码: 147-155 作者:  Liu TianHui;  Fu BiNa;  Zhang Dong H 收藏  |  浏览/下载：21/0  |  提交时间：2014/09/11 potential energy surface  DFT calculations  neural networks  wave packet  six-dimensional   Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition 期刊论文 journal of catalysis, 2013, 卷号: 308, 页码: 386-397 作者:  Li, Guanna;  Pidko, Evgeny A.;  Filot, Ivo A. W.;  van Santen, Rutger A.;  Li, Can 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 Fe/ZSM-5  DFT calculations  Zeolite  Reaction mechanism  Binuclear complexes  N2O decomposition  Microkinetic modeling   Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives 期刊论文 theoretical chemistry accounts, 2013, 卷号: 133, 期号: 1, 页码: 1411 作者:  Chen, Jun-Sheng;  Liu, Run-Ze;  Yang, Yang;  Chu, Tian-Shu 收藏  |  浏览/下载：60/0  |  提交时间：2014/09/11 Colorimetric sensor  Sensing mechanism  Density functional calculations  Desilylation reaction  Intramolecular charge transfer (ICT)  Naphthalimide   Direct Observation of Cyclic Carbenium Ions and Their Role in the Catalytic Cycle of the Methanol-to-Olefin Reaction over Chabazite Zeolites 期刊论文 angewandte chemie-international edition, 2013, 卷号: 52, 期号: 44, 页码: 11564-11568 作者:  Xu, Shutao;  Zheng, Anmin;  Wei, Yingxu;  Chen, Jingrun;  Li, Jinzhe 收藏  |  浏览/下载：18/0  |  提交时间：2014/09/11 carbenium ions  density functional calculations  methanol  olefins  zeolites   First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals 期刊论文 chemphyschem, 2013, 卷号: 14, 期号: 11, 页码: 2579-2588 作者:  Huang, Jin-Dou;  Wen, Shu-Hao 收藏  |  浏览/下载：60/0  |  提交时间：2014/09/11 anisotropy  charge transfer  first-principles calculations  heterocycles  oligomers   Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex 期刊论文 acs catalysis, 2013, 卷号: 3, 期号: 6, 页码: 1334-1341 作者:  Wang, Yong;  Janardanan, Deepa;  Usharani, Dandamudi;  Han, Keli;  Que, Lawrence, Jr. 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 nonheme iron  C-H activation  density functional calculations  oxometal  O-O homolysis   Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study 期刊论文 applied surface science, 2013, 卷号: 265, 页码: 443-451 作者:  Liu, Shuping;  Jin, Peng;  Zhang, Donghui;  Hao, Ce;  Yang, Xueming 收藏  |  浏览/下载：18/0  |  提交时间：2013/10/11 Gold catalysis  Methanol  Oxidation  Esterification  Density functional calculations   A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution 期刊论文 chemistry-a european journal, 2013, 卷号: 19, 期号: 4, 页码: 1320-1326 作者:  Yang, Jingxiu;  Wang, Donge;  Zhou, Xin;  Li, Can 收藏  |  浏览/下载：6/0  |  提交时间：2013/10/11 density functional calculations  oxygen evolution reaction  photocatalysis  reaction mechanisms  vanadates   Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory 期刊论文 international journal of quantum chemistry, 2012, 卷号: 112, 期号: 11, 页码: 2422-2428 作者:  Su, Yan;  Kang, Li-Hua 收藏  |  浏览/下载：54/0  |  提交时间：2013/10/11 absorption spectrum  emission properties  charge transfer  density functional calculations