国家自然科学基金(s20333050)

作品数：4被引量：1H指数：1
导出分析报告
相关作者：段雪梅王永霞刘靖尧王钦李悦生更多>>
相关机构：中国科学院吉林大学更多>>
相关期刊：《化学学报》《Chemical Research in Chinese Universities》更多>>
相关主题：MOLECULAR_DYNAMICS_SIMULATION催化乙烯过渡金属催化剂共聚合反应环戊二烯更多>>
相关领域：理学生物学轻工技术与工程更多>>
-
在结果中检索

检索结果分析

结果分析中...
共 条 记 录，以下是1-4
全选清除导出
参考文献引证文献引用追踪
视图：
排序：
β-二酮亚胺钛化合物催化乙烯和环戊二烯共聚合反应机理的密度泛函理论研究被引量：1
《化学学报》2011年第18期2085-2091,共7页王永霞 段雪梅 王钦 李悦生 刘靖尧 
国家自然科学基金(Nos.20333050,20303007,20973077);教育部新世纪优秀人才支持计划(NCET)资助项目
运用密度泛函理论(DFT)对β-二酮亚胺钛化合物[PhNC(CH3)CHC(CF3)O]2TiCl2催化乙烯(E)和环戊二烯(CPD)共聚合反应的反应机理进行了理论研究.计算结果表明:乙烯和CPD的共聚反应中,CPD插入反应可以通过1,2插入和2,1插入两种路径进行,1,2...
关键词：密度泛函理论 过渡金属催化剂 共聚合反应 乙烯 环戊二烯 
Theoretical Design of Catalytic Domain of Abzyme Se-scFv2F3 by Introducing a Catalytic Triad
《Chemical Research in Chinese Universities》2010年第1期118-121,共4页LUO Quan ZHOU Yi-han YAO Yuan LI Ze-sheng 
Supported by the National Natural Science Foundation of China(Nos.20333050,20673044);Program for Changjiang Scho-lars and Innovative Research Team in University of China(No.IRT0625) ;Key Subject of Science and Technology by Jilin Province,China
The single chain antibody scFv2F3 can be converted into selenium-containing Se-scFv2F3 by chemical mutation of the Ser residues. With antibody fragment 1NQB as a template, the catalytic domain of scFv2F3 was built by ...
关键词：Ahzyme scFv2F3 Homotogy modeling Molecular dynamics simulation 
Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study
《Chemical Research in Chinese Universities》2008年第6期778-781,共4页YAO Yuan LI Ze-sheng 
Supported by the National Natural Science Foundation of China(Nos.20333050 and 20673044), PCSIRT(No.IRT0625); Key Subject of Science and Technology by Jilin Province, China
The density functional theory at the B3LYP/6-311G（d, p） level was applied to exploring the inhibition mechanism of cholinesterases by carbamate. The results indicate that the inhibition reactions with or without the...
关键词：CARBAMATE CHOLINESTERASE Inhibition mechanism Solvent effect 
Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride
《Chemical Research in Chinese Universities》2006年第1期80-84,共5页YANG Hua LI Ze-sheng YANG Yong-biao ZHANG Xiu-bin SUN Chia-chung 
SupportedbytheNationalNaturalScienceFoundationofChina(Nos.20333050and20073014),theDoctorFoundationoftheMinistryofEducation,theFoundationforUnitversityKeyTeacherbytheMinistryofEducation,KeySubjectofScienceandTechnologybytheMinistryofEducationofChina.
By means of molecular dynamics simulation, the transition of the conformations of polyvinyl chloride during a cooling process from 600 to 300 K was studied. The results show that the amorphous polyvinyl chloride chain...
关键词：Molecular dynamics simulation Polyvinyl chloride COOLING CONFORMATION 
全选清除导出
共1页<1>
检索报告 对象比较 聚类工具 使用帮助 返回顶部