2nd International Symposium of Theoretical Chemistry Center, Tsinghua University (TCC-THU)Quantum Chemistry for Extended Systems II
报告人:
Paul Geerlings等
Professor，Free University of Brussels
报告时间:
2014-04-01 09:00
报告地点:
化学老馆301会议室
主办单位:
化学系
简介:
4月1日会议日程安排 Chair: Yuanping Yi 9:00 – 9:30 , Conceptual DFT: chemistry from the linear response function 9:30 – 10:00 Xin Xu, Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals 10:00 – 10:30 Lucjan Piela, Can electrons attract one another? 10:30 – 11:00 Coffee Break Chair: Shiwei Yin 11:00 – 11:30 Roberto Orlando, Full use of symmetry in periodic and molecular ab initio self-consistent-field calculations with CRYSTAL14 11:30 – 12:00 Wei Wu, Some advances in ab initio valence bond methods Chair: Qian Peng 14:00 – 14:30 Jing Ma, Theoretical design of electrostatics driven molecular switches 14:30 – 15:00 Daniel Vercauteren, Modeling chemical reactions with a force field: the case of organocatalysis 15:00 – 15:30 Laurence Leherte, Design of reduced point charge models for proteins 15:30 – 16:00 Coffee Break Chair: Daniel Vercauteren 16:00 – 16:30 Joseph Fripiat, The use of the Fourier transform in the calculation of electronic properties of one-dimensional periodic systems 16:30 – 17:00 Shiwei Yin, Effective polarization energy of the naphthalene in molecular crystal: a study by the polarizable force field 17:00 – 17:30 Denis Jacquemin, Modeling the signature of ESIPT dyes with TD-DFT
