报告题目: |
2nd International Symposium of Theoretical Chemistry Center, Tsinghua University (TCC-THU)Quantum Chemistry for Extended Systems II |
报告人: |
Paul Geerlings等 |
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Professor，Free University of Brussels
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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 |
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