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  English.dicp.cas.cn    Posted:2013-10-29
SKLMRD-TC Joint Talk Series (No.45)--New Theory of Polarizable force field, Molecular shape and Chemical bonding

Time: 2013.10.30(Wednesday) 9:30 am 

Location: SKLMRD Meeting Room (36 Building, third floor) 

Lecturer: Professor Zhongzhi Yang  

Liaoning Normal University  

Abstract:  

Professor Zhongzhi Yang had developed the conceptual density functional theory, named Atom-Bond Electronegativity Equalization Method (ABEEM), which contained the position of bond and lone pair electrons, and introduced the parameters of penetration effect and H-bonding. The ABEEM can well reproduce the charge distribution and polarization effect. Prof. Yang has constructed the new polarizable force field, and the parameters are widely transferability and good agreement with the ab inito quantum method. 

Meanwihle, Prof. Yang first developed that the boundary of the atom and molecule is defined using the interface of the electronic transiton. And he also constructed the theory of the molecular shape, which can use to the investigation of the change of electronic density and interface during the process of chemical reaction, and it can show the position and pathway of the chemical reaction. 

Introduction:  

Professor Zhongzhi Yang graduated from Switzerland and obtained the doctor degree, and worked in the American Lawrence Berkeley National Laboratory, and he has been engaged in the theoretical calculation investigation after came back China. Prof. Yang has work in Jilin University and Liaoning Normal University in succession for 20 years, and he has constructed and developed the new all-atom polarizable force field and the theory of molecular shape. Nearly 200 papers have been published in the international core journals, and have been widely cited. 

Contact:  Group 1106 Guohui Li, Huiying Chu (84379593, 84379875)
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