Program聽

July 8

9:30 ~21:00

Registration

Lobby of Jiangsu Yishiyuan Hotel

17:30 ~ 20:00

Welcome Reception Dinner (Opening)

July 9

Session Chair Kwang S Kim

9:00 ~ 9:30

Zhigang Shuai

Modeling thermoelectric properties of functional materials聽聽 (abstract)聽

9:30 ~ 10:00

Wei-Qiao Deng

Multiscaled simulation of functional organic materials聽(abstract)聽

10:00 ~ 10:30

Wenhua Zhang

Theoretical Investigations of the Mechanism of Graphene Growth(abstract)聽

10:30 ~ 11:00

Group Photo and Coffee Break

Session Chair Lasse Jensen

11:00 ~ 11:30

Feng Ding

The Limits of Carbon Nanotube Growth聽聽

11:30 ~ 12:00

Jinlan Wang

Make Atomically well-controlled graphene nanoribbons by unzipping of carbon nanotubes and grapheme聽聽聽

12:00 ~ 12:30

Erjun Kan

Theoretical prediction of two-dimensional magnetic materials聽(abstract)聽

12:30 ~ 14:00

Lunch

Session Chair Feng Ding

14:00 ~ 14:30

Stephen Gray

Computational Studies of Light Interactions with Metallic Nanostructures聽(abstract)聽

14:30 ~ 15:00

Lasse Jensen

A combined atomistic electrodynamics-quantum mechanics model for simulating plasmon enhanced spectroscopy聽聽

15:00 ~ 15:30

Shengli Zou

Controlling light propagation direction at nanometer scaled metallic clusters聽聽

15:30 ~ 16:00

Coffee Break

Session Chair Wenhua Zhang

16:00 ~ 16:30

HP

Sponsor鈥檚 Talk 1: Information Technology trend and development for Science Computing聽 (abstract)聽

16:30 ~ 16:50

Bing Yin

DFT-BS study on the magnetic coupling of superhalogen systems

16:50 ~ 17:10

Jun Li

Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and 伪-H Abstraction on a Molybdenum Complex聽聽(abstract)聽

17:10 ~ 17:30

Boyang Wang

Structures and Energetics of Silver and Gold Nanoparticles聽聽

17:45 ~ 18:50

Dinner

19:00 ~ 22:00

Tour to Qinhuai River and the Confucius Temple

July 10

Session Chair Jun Li

9:00 ~ 9:30

George C. Schatz

New Twists on DNA in Biology and Materials聽聽聽

9:30 ~ 10:00

John Z. H. Zhang

Modeling protein-protein interaction with electrostatic polarization(abstract)聽

10:00 ~ 10:30

Qiang Cui

"Multi-scale" simulation of processes in membrane proteins and biomembranes: methods and applications聽聽

10:30 ~ 11:00

Coffee Break

Session Chair Koichi Yamashita

11:00 ~ 11:30

Kwang S Kim

Nano-electronics/spintronics and ultrafast DNA sequencing聽聽

11:30 ~ 12:00

Jing Ma

Polarization Models for Treating Electrostatics Interactions of Protein in Aqueous Solutions 聽(abstract)聽

12:00 ~ 12:20

Dawei Zhang聽聽聽(Cancelled)

Protein folding simulations based on charge variation scheme

12:20 ~ 14:00

Lunch

Session Chair Stuart Althorpe

14:00 ~ 14:30

Jun Li

Relativistic Multi-Reference聽Ab Initio聽Studies of Excited States of Heavy-Element Complexes聽(abstract)聽

14:30 ~ 15:00

Hongmei Su

Nonadiabatic pathways of photochemical reactions聽(abstract)聽聽

15:00 ~ 15:30

Jun Jiang

Two Dimensional Ultraviolet Spectroscopy of Proteins聽聽

15:30 ~ 16:00

Coffee Break

Session Chair Jianming Wu

16:00 ~ 16:30

Beilong Super Cloud Computing

Sponsor鈥檚 Talk 2: SCChem computational chemistry super cloud platform

16:30 ~ 17:00

Donghui Zhang

Quantum Dynamics Studies of Chemical Reactions聽(abstract)聽聽

17:00 ~ 17:30

Stuart Althorpe

Instantons and ring polymers聽 (abstract)聽

17:30 ~ 17:50

Baiqing Li

Dynamics of Similar Quantum Systems聽(abstract)聽聽

18:00 ~ 19:30

Dinner

19:30 ~ 22:00

Poster Session (Beverages and snacks served)

July 11

Session Chair Shuhua Li

9:00 ~ 9:30

Thom H. Dunning

The First Row Anomaly and Recoupled Pair Bonding the Latep-Block Halides聽聽

9:30 ~ 10:00

Fan Wang

Equation of Motion Coupled-Cluster Theory with Spin-Orbit Coupling聽聽(abstract)聽

10:00 ~ 10:30

Eric J. Bylaska

Improving the accuracy and time scales of聽ab initio聽molecular dynamics simulations for actinide and geochemical systems: Exact exchange, free energy,聽and parallel in time algorithms聽(abstract)聽聽

10:30 ~ 11:00

Coffee Break

Session Chair Xiao Zheng

11:00 ~ 11:30

Garnet Chan

Quantum chemistry: high accuracy, large systems, and solids聽聽

11:30 ~ 12:00

Shuhua Li

Electronic structure methods for large systems: Methodological developments and applications聽聽

12:00 ~ 12:30

Jianming Wu

Numerical Models for Accurate DFT Energetics聽(abstract)聽聽

12:30 ~ 14:00

Lunch

Session Chair Fan Wang

14:00 ~ 14:30

Koichi Yamashita

Theoretical Study on Photoinduced Charge Separated States of Molecules and Molecular Interfaces聽聽

14:30 ~ 15:00

Xiao Zheng

Quantum Liouville-space approach to strongly correlated quantum impurity systems聽聽

15:00 ~ 15:30

Pei-Yu Zhang

State-to-state reactive scattering dynamics implemented on graphics processing unit聽(abstract)聽聽

15:30 ~ 16:00

Coffee Break

Session Chair Erjun Kan

16:00 ~ 16:30

Andreas Markmann

Multiscale Molecular Dynamics and Quantum Reaction Probability

16:30 ~ 16:50

Qing Ji

Water Content Dependence of the Structure and Properties of Nanoscale Calcium-Silicate-Hydrate聽(abstract)聽聽

16:50 ~ 17:10

Fan Wei

Restricted Active Space (RAS) approach to uranium compounds: An effort towards multi-reference methods for more complex electronic structure or larger聽molecule(abstract)聽聽

17:10 ~ 17:30

Closing

18:30 ~ 21:00

Banquet and Awards Session

July 12

All聽Day

Excursion to Nanjing local attractions