Speaker : Su Peifeng , professor , Xiamen University
Introduction :
Su Peifeng,Professor of Chemistry and Chemical Engineering, Xiamen University.He received a Bachelor of Science degree in 2001 and a Doctor of Science degree in 2007 from Xiamen University . He subsequently worked as a postdoctoral researcher at the University of Nebraska - Lincoln , developing solvent model methods and molecular interaction methods . At the end of 2009, she returned to China and joined the Xiamen University ,where her research interests were theoretical chemistry , methodolo gical development , and computational software development . A series of new energy decomposition methods have been developed for the theoretical analysis of molecular interactions in various environments , which has been widely used by international peers and ha s become one of the important theoretical analysis methods of mol ecular interactions . In addition , a series of high - precision abinitio bond theories and methods are developed to expand the applicabili ty and research area of the valence bond method . Using the develo ped methods and procedures ,my research team have carried out applled cooperative research , using the energy decomposition method to explain various molecular interactions .
Abstract:
Energy decomposition analysis is the main Quantitative analysis method to study the molecular interaction , and is widely used in molec ular physics , material chemistry , medicinal chemistry and so on . This paper mainly introduces the generalized Kohn - Sham theoretical energy decomposition method ( GKS - EDA ) developed by our group a nd its application . Based on the Universal Kohn - sham theory, GKS-EDA decomposes the intermolecular interactions into electrostatic ,exchange , repulsion , polarization and dispersion . GKS-EDA can be used to study the properties and laws of molecular interactions in various solvent environments . It can deal not only with closed shel systems , but also with open shell systems , not only with Van der Waals , hydrogen bonds and weak interaction , but also with ionic bonds , covalent bonds and strong interaction . Recently , the GKS - EDA method has been extended to the GKS - EDA ( BS ) method , which is based on the Symmetry breaking wave function and takes into account the spin contamination correction .
References:
[1] T. Zhen, Y. Song, S. Zhang, W. Wang, Y. Xu, D. Wu, W. Wu, P. Su* In preparion
[2] P. Su*, T. Zhen, W. Wu*. WIREs. Comput. Mol. Sci. 2020; e1460
[3] T. Zhen. Z. Jiang, H. Chen, P. Su.*; W. Wu. J. Chem. Phys. 2019, 151, 244106.
[4] P. Su,*; Z. Jiang. Z. Chen, W. Wu. J. Phys. Chem. A. 2014, 118, 2531.
[5] P. Su,* H. Liu, W. Wu. J. Chem. Phys. 2012, 137, 034111.
Report Time：9.10（Friday）13:30
Report Location：Tecent Meeting ID：212 966 186
Hosted by: Institute of atomic and molecular physics
