Program. Note: Poster exhibitions and coffee breaks will take place on the 3 rd floor of the Amphitheatre. June 8 Monday

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1 Program Note: Poster exhibitions and coffee breaks will take place on the 3 rd floor of the Amphitheatre June 8 Monday Registration: 10:00-18:30, the first floor of the New Tsinghua Amphitheatre Opening Ceremony Zhigang Shuai 15:30 15:35 15:35 15:40 15:40 15:45 15:45 15:50 Welcome Address by the Vice President of Tsinghua University (Prof. Shengyao Jiang) In memory of Prof. Guangxian Xu, the Honorary Chairman of the 15 th ICQC (Prof. Yundong Wu) Opening Address by the President of IAQMS (Prof. Josef Michl) IAQMS Medals ( ) by the President of IAQMS Prof. Josef Michl 15:50 16:15 Music 16:15 16:30 Opening Address by Prof. Zhigang Shuai, Chairman of the XV s ICQC Weitao Yang 16:30 17:10 Rudy Marcus 17:10 17:50 Xueming Yang 17:50 18:30 Martin Head- Gordon Electron Transfer Theory in Single Molecule Studies of Intermittent Fluorescence of Quantum Dots andin Initial Steps in Dye Sensitized Solar cells Photocatalytic Dissociation of Methanol and Water on TiO2: Fundamental Processes in Photocatalysis Some Advances in the Treatment of Electron Correlation 18:30 20:30 Reception (Underground of the Amphitheatre)

2 June 9 Tuesday Session to commemorate Prof. Tang Au-chin on the occasion of his 100 years of birth Weihai Fang 9:00 9:50 Roald Hoffmann 9:50 10:40 Jiali Gao 10:40 11:30 Keiji Morokuma Tang Ao-qing and The Chemical Imagination at Work in Very Tight Places Multistate Density Functional Theory for Dynamics Simulations of Charge Transfer Processes Development of the Global Reaction Route Mapping (GRRM) Strategy and Its Applications to Chemical Reactions of Complex Molecular Systems 11:30 13:30 Poster Session I and Onsite Lunch Shuhua Li 13:30 14:10 Hiroshi Nakatsuji 14:10 14:50 Poul Jørgensen 14:50 15:30 H. Bernhard Schlegel Possibilities of the Free-Complement Theory The Divide-Expand-Consolidate Local Coupled Cluster CCSD(T) Model Computational Simulation of Molecules Interacting with Intense Laser Fields 15:30 16:00 Coffee Break Jean-Marie André 16:00 16:40 Leo Radom 16:40 17:20 Kendall Houk 17:20 18:00 Paul Ayers Radical Stability and Reactivity: Thermodynamic and Polar Effects Molecular Dynamics of Cycloadditions and Alkane Oxidation Reactions Antisymmetric Products of Nonorthogonal Geminals: A New Twist on an Old Approach to Strong Electron Correlation

3 June 10 Wednesday Hans-Joachim Werner 8:30 9:10 Millard Alexander 9:10 9:50 Donghui Zhang Non-Adiabatic Processes in Simple Triatomic Reactions Quantum Differential Cross Sections for Polyatomic Reactions 9:50 10:20 Coffee Break Donald Truhlar 10:20 11:00 Joel Bowman 11:00 11:40 Sharon Hammes- Schiffer Reaction and Vibrational Dynamics on High Dimensional Permutationally Invariant Potential Energy Surfaces Avoiding the Born-Oppenheimer Separation between Electrons and Protons: Explicitly Correlated Wavefunctions and Multicomponent Density Functional Theory 11:40 14:00 Poster Session II and Onsite Lunch Jinlong Yang 14:00 14:40 Filipp Furche 14:40 15:20 Xin Xu Small-Gap Systems, Dispersion, and Non-Adiabatic Dynamics Recent Advances on the XYG3-type of Doubly Hybrid Density Functionals 15:20 15:50 Coffee Break Enrico Clementi 15:50 16:30 Benedetta Mennucci 16:30 17:10 Wanzhen Liang 17:10 17:50 Denis Jacquemin Electronic Processes in Supramolecular Systems: a Multiscale Strategy Combing Quantum Chemistry and Polarizable Classical Models Time-Dependent Approaches to Molecular Excitedstate Properties: Theory and Applications Modelling Absorption and Emission Spectra of Organic Dyes 19:30 21:30 Poster Session III (with refreshment)

4 June 11 Thursday Walter Thiel 8:30 9:10 Josef Michl Singlet Fission: Toward Design Rules for Sensitizers 9:10 9:50 George Schatz Plasmonic arrays 9:50 10:30 Yi Luo Nonlinear Plasmonic Spectroscopy: a New Horizon 10:30 11:00 Coffee Break Michel Dupuis 11:00 11:40 Kwang S. Kim Electronic/Spintronic Transport, Spectroscopy, and Dynamics 11:40 12:20 Lucia Reining Fingerprints of Electron Correlation 12:20 13:20 Lunch Bus leave at 13:30, afternoon tour to Badaling Great Wall

5 June 12 Friday Jiushu Shao 8:30 9:10 Yijing Yan 9:10 9:50 Tamar Seideman Quantum Mechanics of Open Systems with Three Classes of Bath New Directions in Coherent Alignment from Spinning Tops to Ultrafast Switches 9:50 10:20 Coffee Break Nanrong Zhao 10:20 11:00 Yiqin Gao QM/MM Studies of Solution and Surface Reactions, a Reaction Coordinate-Free Approach 11:00 11:40 Eli Pollak Ab-Initio Semiclassical Dynamics 11:40 14:00 Poster Session IV and Onsite Lunch Trygve Helgaker 14:00 14:40 Andreas Savin 14:40 15:20 Stefan Grimme 15:20 16:00 Yuriko Aoki Getting Around Density Functional Approximations using Concepts from Density Functional Theory Simplified DFT methods for Consistent Structures and Energies of Large Systems Elongation Method for Functional Design of Nano- Bio Systems 16:00 16:30 Coffee Break Wenjian Liu 16:30 17:10 Michael Dolg 17:10 17:50 Carmay Lim Lanthanide(III) and Actinide(III) Hydration and Liquid-Liquid Extraction using Cyanex 301 Principles Governing Metal Ion Selectivity in Ion Channel Proteins 19:00 21:00 Banquet at Liaoning International Hotel (20 minutes walk south from Tsinghua University main building)

6 June 13 Saturday Peter Pulay 8:30 9:10 Jozef Noga 9:10 9:50 Oleg Prezhdo Optimized Thouless Expansion as an Alternative to Orbital Optimization Schemes Excited State Dynamics in Nanoscale Materials: Time-Domain Ab Initio Studies 9:50 10:20 Coffee Break Odile Eisenstein 10:20 11:00 Ria Broer Electron Correlation and Relativity for Functional Materials 11:00 11:40 Juha Vaara Nuclear Magneto-Optic Spectroscopy 11:40 11:50 Announcement of ICQC 2018 by Odile Eisenstein 11:50-12:00 Poster Awards and Conference Closing by Zhigang Shuai