2. 您的位置
3. 首页
4. 会议论文
5. Theoretical modeling of Cis-to-trans isomerization and coordination bond cleavage under external for

Theoretical modeling of Cis-to-trans isomerization and coordination bond cleavage under external for

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

【摘 要】

：

Growing evidences indicate a critical role of mechanical tensile in chemical reactions,such as isomerization and bond cleavage,which is useful for understanding the strength of a chemical bond and can

【作 者】

：

J.Wen H.Ma 

【机 构】

：

School of Chemistry and Chemical Engineering,Nanjing University,Nanjing,China

【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

Growing evidences indicate a critical role of mechanical tensile in chemical reactions,such as isomerization and bond cleavage,which is useful for understanding the strength of a chemical bond and can help the reactions to be conducted under the condition of room temperature[1-4].

其他文献

CNDOL Hamiltonians for wave functions to approach nanoscopic systems and their excitonic properties

Approximate Hartree - Fock Hamiltonians on the Neglect of Differential Overlap(NDO) basis is revisited and rebuilt to allow combined terms in order to improve the SCF convergence and resulting calcula

会议

Linkage control over excitation energies and intersystem crossing in bodipy dimers:a heavy atom free

Boron-dipyrromethenes(Bodipys) are a very important class of organic fluorophores which,despite their small size and rather simple structure,exhibit excellent photophysical properties such as high ext

会议

Density-matrix based embedded mean-field theory:theory and application

A large amount of effort has been made all over the world in the development of embedding theories,including QM/MM [1],ONIOM [2],and quantum embedding theories [3],for the realization of large scale a

会议

Density functional theory investigation on the mechanism of chemiluminescent decomposition in adaman

Mechanism of chemiluminescent decomposition in Adamantylideneadamantane-1,2-dioxetane(AAD) is investigated at B3LYP/6-31G* level using the Gaussian 09 program.

会议

Discovering the intermediate of dye regeneration in dye-sensitized solar cells:theoretical investiga

Dye regeneration was a key process to influence lifetime and open-circuit voltage of dye-sensitized solar cells.

会议

Solving the Schr(o)dinger equations by the FC-LSE method:Application to some organic molecules.Ⅰ

Schr(o)dinger equation is the most fundamental equation that governs most of phenomena in molecular material science.

会议

CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitr

Inverse sandwich-type dinuclear transition metal complexes(ISTCs)draw great interests in coordination chemistry organometallic chemistry,and physical chemistry because of their characteristic geometri

会议

Modelling atmospheric acid-base clustering using coupled cluster methods

Atmospheric aerosol particles are among the most interesting and challenging research topics in physics and chemistry for several reasons.Depending on their composition,they may have adverse health ef

会议

The impact of molecular stacking interactions on the electronic structure and charge transport prope

The molecular aggregation structure of three D-A cocrystal complexes based on substituted distyrylbenzenes(DSB) was studied by density functional theory calculation.

会议

An accurate and efficient computational protocol for obtaining the Complete Basis Set(CBS)limits of

We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the(H2O)m=2-6,8 water clusters.

会议