报告题目: |
2nd International Symposium of Theoretical Chemistry Center, Tsinghua University (TCC-THU) Quantum Chemistry for Extended Systems I |
报告人: |
Jean-Marie André,等 |
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清华化学系客座教授
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报告时间: |
2014-03-31 09:00 |
报告地点: |
化学馆301会议室 |
主办单位: |
化学系 |
简介: |
会议日程：
3月31日
9:00 – 9:45 Jean-Marie André, Quantum chemistry applied to polymers: a subjective overview of the last fifty years
9:45 – 10:15 Weihai Fang, Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation
10:15 – 10:40 Coffee Break
Chair: Jun Li
10:40 – 11:10 Jean-Luc Brédas, A multiscale computational approach to the electronic and optical processes in organic solar cells
11:10 – 11:40 Shuhua Li,
11:40 – 12:10 Michel Dupuis, Global simulations in molecular electrocatalysis: toward catalyst design by computer
12:10 – 14:00 Lunch – Poster (Chemistry Building)
Chair: Xin Xu
14:00 – 14:30 Hans Ågren,
14:30 – 15:00 So Hirata, Second-order many-body perturbation theory: an eternal frontier
15:00 – 15:30 Yi Luo, Modeling of chemistry in nano gaps
15:30 – 16:00 Coffee Break
Chair: Dong Wang
16:00 – 16:30 Kwang Soo Kim, Two dimensional molecular electronics spectroscopy for molecular fingerprinting, DNA sequencing, and cancerous DNA recognition
16:30 – 17:00 David Beljonne, Modeling (non)covalently functionalized graphene: exfoliation, doping and charge transport
17:00 – 17:30 Enrico Clementi, Evolution of computers and computations: from science and technology to the foundations of society
4月1日
Chair: Yuanping Yi
9:00 – 9:30 Paul Geerlings, 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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