钴碱体系催化二氧化碳加氢机理的理论研究

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：wuyikun2

【摘要】

：

过渡金属氢化物在催化二氧化碳加氢的领域卓有成效,吸引了大量的关注.值得注意的是,Linehan 等人1 通过Co(dmpe)2H 和Verkade 碱的催化体系在温和的室温条件下得到了相当不错的成果.N.Kumar 等人2 讨论了催化循环中氢负转移的机理,然而整个催化循环中其他步骤的机理,尤其是碱的作用还没有被阐明.

【作者】

：

张之涵侯成李胤午柯卓锋

【机构】

：

广州,中山大学化学与化学工程学院,510275

【出处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年7期

【关键词】

：

二氧化碳加氢反应钴催化剂金属氢化物密度泛函

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

其他文献

New Insights into the Chemical Druggability Prediction 1:Toward Constructing Reliable Drug and Bench

Quantitative or qualitative characterization of the drug-like features of known drugs can help medicinal chemists to select higher quality drug leads from a huge pool of compounds and to improve the e

会议

Quantum Chemistry Calculation-Aided Optimization of Novel Tubulin Polymerization Inhibitors with Hig

Microtubules are an attractive molecular target for anticancer agents.Combretastatin A-4(CA-4)is strong tubulin polymerization inhibitors binding to the colchicine site and can strongly block tumor gr

会议

Tubulin polymerization inhibitorQuantum chemistry calculationCis-trans isomeri

Structure-based Rational Design of Potent and Novel Inhibitors against Fructose-1,6-Bisphosphate Ald

Class II fructose bis-phosphate aldolases(FBA-II) are potential and particularly attractive new targets for the discovery of drugs to combat invasive bacterial and fungal infection,because of their oc

会议

Structure-based virtual screening for low molecular weight chemical starting points as p21-activated

P21-activated kinase 4(PAK4),a serine/threonine protein kinase,was originally identified as an effector protein for Rho-family GTPases.1 PAK4 plays an important role in regulating cytoskeletal organiz

会议

PAK4virtual screeninganticancer agents

Simultaneous determination of 2,4,6-trinitrotoluene and dinitrotoluene isomers in natural water by U

2,4,6-trinitrotoluene(TNT)and its byproducts Drinitrotoluene(DNT)pose a significant risk to human health and other living organisms.Nowadays,the existing quantitative methods generally have some short

会议

UV-Vis246-trinitrotoluene and dinitrotoluene isomersquantitative analysisch

Understanding agonism,antagonism and activation of aminergic GPCRs--Drug design targeted at dopamine

As the largest family of integral membrane proteins,G-protein-coupled receptors(GPCRs) comprise the largest class of therapeutic targets that aimed by approximately 45 ％of modern medicinal drugs.There

会议

3D-QSAR and Molecular Docking Studies of Nitrogen-containing Bisphosphonate Inhibitors of the Human

Human farnesyl pyrophosphate synthase(hFPPS)is known to produce farnesyl pyrophosphate,which is an isoprenoid essential for a variety of cellular processes,such as mevalonate pathway.The enzyme hFPPS

会议

Nitrogen-containing bisphsphonates (N-BPs)Human farnesyl pyrophosphate synthase

生物替代燃料高温氧化反应机理的ReaxFF MD研究

能源短缺已经成为了一个全球性的问题，生物替代燃料的合理利用由此开始被广泛关注。而燃料氧化的反应机理与发动机燃烧室设计、污染物形成及控制密切相关。深入认识生物替代燃料氧化的反应机理，可为更合理地利用能源提供理论支持。我们认为，将van Duin1 等人提出的反应力场(ReaxFF)与分子动力学(MD)相结合的方法，即反应分子动力学方法(ReaxFF MD)应用于生物替代燃料体系氧化的反应机理研究很有

会议

生物油氧化化学反应机理ReaxFFMD

基于排序融合技术的变量重要性分析与生物标记物的筛选

生物标记物的筛选是代谢组学研究的一个主要内容，对疾病的早起诊断及药物研究等具有重要的意义。近二十年来，统计学家与化学计量家们提出了很多变量重要性分析方法应用于生物标记物的筛选。然而，由于原理不同，不同的变量重要性分析方法大多会产生不同的变量排序结果，即使是只考虑排在前列的变量，这就使得我们在方法的选择上造成困惑，不知以哪个方法为准。

会议

变量排序融合生物标记物

Rational design of Coumarin derivatives as CK2 inhibitors by improving the interaction with the hing

Casein kinase 2(CK2)is a multifunctional serine/threonine kinase,which is involved in a broad range of physiological events.[1] Design of novel coumarin derivatives as CK2 inhibitors were attempted by

会议

Protein kinase CK2molecular dockinghinge regioncancer

钴碱体系催化二氧化碳加氢机理的理论研究

与本文相关的学术论文