Schedule:

07 May
15:00 Registration

08 May
8:30 Welcome
Time Section Speaker Title Chair
08:40 Excited state / spectroscopy I Thomas Niehaus Approximate time-dependent density functional theory Weihai Fang
Yi Luo Molecular responses under the localized electromagnetic field
09:40 Excited state / spectroscopy II Adèle Laurent Exploring solvatochromism effects of molecular probes Roberto Marquardt
Jing Ma Aggregation effects on absorption spectra in solids and solutions
10:40 Coffee Break
11:00 Computational biochemistry I Jérôme Golebiowski Olfaction mechanics Zexing Cao
John Zenghui Zhang Quantitative analysis of hot spots in protein-protein interaction
12:00 Lunch
14:00 Computational biochemistry II Christophe Chipot The ATP synthase — A splendid molecular machine Xuebo Chen
Guohui Li Polarizable force field for cellular membrane lipids and acceleration strategy for MD simulation
15:00 Computational biochemistry III Maylis Orio Experimental and theoretical studies of synthetic mimics of [NiFe] hydrogenases GuoHui Li
Hui Chen Theoretical modelings of single-/di-nuclear iron sites: new structures and new reactivities in chemical and biological catalyses
16:00 Coffee Break
16:20 Quantum dynamics I Riccardo Spezia Direct dynamics and non-statistical phenomena in gas phase uni- and bimolecular chemical reactions Isabelle Navizet
Jian Liu A unified theoretical framework for mapping models for the multi-state Hamiltonian and its application to nonequilibrium quantum transport problems
17:20 Quantum Monte Carlo Michel Caffarel Configuration interaction and QMC methods: The best of both worlds Jian Liu
18:00 Pick-up at the hall of Lujiaxi Building
18:30 Dinner

09 May
Time Section Speaker Title Chair
08:30 Molecular devices Boris Le Guennic Lanthanide-based single molecule magnets: pros and cons of ab initio calculations Zhigang Shuai
Jinlong Yang Spintronic materials: computational simulations and design
09:30 Density functional theory I Aurélien de la Lande Numerical simulations of ultrafast photoinduced electron transfers in animal (6-4) photolyases Xin Xu
Wanzhen Liang Excited-state energy gradient and hessian within the framework of TDDFT/MM and QM/MMpol: implementations and applications
10:30 Coffee Break
10:50 Photophysics I Aurélie Perrier In silico study of the photosensitizing properties of thiolate-protected gold nanoclusters Carlo Adamo
Run Long Photo-excited dynamics at nanoscale interfaces from time-domain ab initio simulations
11:50 Lunch
14:00 Photophysics II Nicolas Ferré Modulation of photophysical properties of biochemical systems with pH: insights from various theoretical models Zhenhua Chen
Xuebo Chen Energy transfer theory in light-responsive materials
15:00 Density functional theory II Emmanuel Fromager Ensemble density-functional theory for excited states: exact exchange-correlation energies in a model system WanZhen Liang
Peifeng Su Valence bond based multi-reference DFT method
16:00 Coffee Break
16:20 Quantum dynamics II Xiaojing Wu Simulation electron dynamics in polarizable environments Yi Zhao
Yaling Ke Hierarchy of forward-backward stochastic Schrödinger equation and its applications in complex systems
18:00 Pick-up at the hall of Lujiaxi building
18:30 Dinner

10 May
Time Section Speaker Title Chair
08:30 Electronic correlation Stefano Evangelisti Electron localization in a one-dimensional system Jun Cheng
Shuhua Li New electronic structure methods for strongly correlated systems
09:30 Computational inorganic chemistry Hélène Bolvin First-principle calculations of magnetic properties of actinide complexes Xin Lu
Jun Li On the Highest Oxidation State of Plutonium in Gas-Phase Compounds
10:30 Coffee Break
10:50 Valence bond theory Stéphane Humbel Valence bond theory and excited states Peifeng Su
Zhenhua Chen Orbital optimization in valence bond theory
11:50 Closing Remarks
12:00 Lunch
14:00 Tour for French delegates / departure for Chinese delegates
18:30 Dinner