2. 您的位置
3. 首页
4. 会议论文
5. Rate constant computations for proton-coupled electron transfer reactions via the mixed quantum-clas

Rate constant computations for proton-coupled electron transfer reactions via the mixed quantum-clas

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：ewt43grfdger

【摘 要】

：

Calculations of rate constants for condensed phase proton-coupled electron transfer(PCET) reactions are complicated by quantum effects such as tunnelling and zero point energy.

【作 者】

：

F.A.Shakib G.Hanna 

【机 构】

：

Department of Chemistry,University of Alberta,Edmonton,Alberta,Canada

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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

Calculations of rate constants for condensed phase proton-coupled electron transfer(PCET) reactions are complicated by quantum effects such as tunnelling and zero point energy.

其他文献

First-principles simulations of the relaxation and electron solvation dynamics of iodide-polar solve

Photoexcitation of iodide-polar solvent molecule clusters results in the transfer of an electron from an iodide localised orbital to a diffuse solvent cluster localised orbital,followed by extensive r

会议

Repairing mechanism of dG-dC crosslinks by O6-alkylguanine-DNA alkyltransferase involved in the drug

Chloroethylnitrosoureas(CENUs) are a significant family of anticancer alkylating agents widely used in the clinical treatments of various human malignancies,including brain tumor,melanoma,lymphoma and

会议

Mechanism insight on Ag2CO3 catalyzed(3+2)cyclization of isocyanides-alkynes to synthesize pyrroles

The mechanism of Ag2CO3 catalyzed(3+2)cycloaddition of isocyanides and alkynes is investigated using density functional theory calculations.

会议

Molecular dynamics with non-adiabatic and spin-orbit effects

Molecular dynamics(MD) represents an important tool for modeling of the behavior of molecular systems in time.

会议

Density functional theory comparison of methanol decomposition and reverse reactions on Cu,Pt,Pd and

Methanol decomposition and synthesis on transition metals,usually concentrating in a particular set of reactions in the main reaction path,have been widely investigated by both theoretical and experim

会议

Exploring the regioselectivity for the cycloaddition of azides to alkynes catalized by dinuclear cop

This study constitutes an extension of a previous research on the regioselectivity of the copper catalized cycloaddition of azides to alkynes1(CuAAC) by Quantum Chemical Topological methods.

会议

Computational modelling of novel olefin purification catalysts based on nickel and cobalt Bis(Iminot

Olefin purification is an important process in the chemical industry because organic feedstocks are largely olefin based.

会议

Challenging a century of overviews on the Passerini and Ugi reactions mechanisms

In a context of rising environmental concerns,multicomponent reactions have been widely investigated during the past decades.Among these reactions,isocyanide based multicomponent reactions(IMCRs) are

会议

Theoretical study of ansa-zirconocene catalyzed ethylene,propylene,1-butene,1-hexene and styrene pol

Quantum chemical study on homopolymerization of ethene,propene,1-butene,1-hexene,and styrene by a Rac [Zr{1-Me2Si(3-Pr-(η5-C9H5))(3-H-(η5-C9H5))}ClCH3+] ansa-zirconocene catalyst were investigated [1]

会议

Hydrogen adsorption and dissociation mechanisms on Ni/Copromoted MoS2 catalysts for catalytic hydrot

Hydrogen dissociation on MoS-based catalysts is among the most important steps for hydrotreating processes such as hydrodesulfurization(HDS) and hydrodeoxygenation(HDO) reactions.

会议