PROGRAM

SATURDAY, September 26

Registration

9:30 鈥 21:00聽聽聽聽聽聽聽聽聽聽聽聽 聽聽 Lobby of Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵澶у巺

Welcome Dinner

18:00 鈥 19:30聽聽聽聽聽聽聽聽聽聽 Hillside cafe Restaurant 3F, Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵涓夊眰浼樺北鍒涙剰椁愬巺

Session 1

Session Chair聽聽聽聽聽聽聽聽 Jun Li

19:30 鈥 20:00聽聽聽聽聽聽聽聽聽聽 Yiqin Gao

Molecular simulations of solvation effects, from structure formation to chemical reactions

20:00 鈥 20:30聽聽聽聽聽聽聽聽聽聽 Jing Ma

Polarization Effects in the Stimuli-Responsive Molecular Monolayers Under External Electric Field

20:30 鈥 20:45聽聽聽聽聽聽聽聽聽聽 Xueqing Gong

聽Adsorption behaviors of probe molecules at rutile TiO2 surfaces

20:45 鈥 21:00聽聽聽聽聽聽聽聽聽聽 Lihua Gan

聽Extending the spiral algorithm

SUNDAY, September 27

8:00 鈥 9:00聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Registration Lobby of Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵澶у巺

8:30 鈥 9:00聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Opening

Session 2聽聽聽聽聽聽聽聽聽聽聽聽聽聽聽聽

Session Chair聽聽聽聽聽聽聽聽 Yin-Qin Gao

9:00 鈥 9:30聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Zhigang Shuai

MOMAP, a computational package for molecular materials property

9:30 鈥 10:00聽聽聽聽聽聽聽聽聽聽聽聽 Daniele Fazzi

Modeling ultrafast exciton deactivation and charge transfer processes in organic photovoltaic materials: a chemical physical perspective

10:00 鈥 10:30聽聽聽 聽聽 Group Photo and Break

Session Chair聽聽聽聽聽聽聽聽 Zhigang Shuai

10:30 鈥 11:00聽聽聽聽聽聽聽聽聽聽 Hiroyuki Tamura

Charge Separation Mechanisms at Donor-Acceptor Heterojunctions in Organic Photovoltaics

11:00 鈥 11:30聽聽聽聽聽聽聽聽聽聽 Zhenggang Lan

Theoretical description of nonadiabatic dynamics

11:30 鈥 12:00聽聽聽聽聽聽聽聽聽聽 Hong Zhu (Inspur, Sponsor Talk)

Speed up Your Computations in Chemistry

12:00 鈥 14:00聽聽聽聽聽聽聽聽聽聽 Lunch Hillside cafe Restaurant 3F, Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵涓夊眰浼樺北鍒涙剰椁愬巺

Session 3

Session Chair聽聽聽聽聽聽聽聽 Jian Liu

14:00 鈥 14:30聽聽聽聽聽聽聽聽聽聽 Yuichi Fujimura

聽Quantum Control of Electron Motions in Chiral Aromatic Molecules

14:30 鈥 15:00聽聽聽聽聽聽聽聽聽聽 Johannes Kaestner

聽The Tunnel-Effect in Chemistry

15:00 鈥 15:30聽聽聽聽聽聽聽聽聽聽 Wanzhen Liang

聽Structural Identification of Red Fluorescent Protein LSSmKate1: A Combined Molecular Dynamics Simulation and Mixed Quantum/Classical Calculations

15:30 鈥 16:00聽聽聽聽聽聽聽聽聽聽 Nan Qiao (PARATERA Tech Co.,Ltd , Sponsor Talk)

聽 HPC聽Cloud聽and聽Big聽Data聽Solution聽on聽Computational

16:00 鈥 16:30聽聽聽聽聽聽聽聽聽聽 Break

Session Chair聽聽聽聽聽聽聽聽 Zhenggang Lan

16:30 鈥 17:00聽聽聽聽聽聽聽聽聽聽 Qiang Shi

Charge carrier mobility in organic molecular crystals: Hierarchical equation of motion and imaginary time path integral approaches

17:00 鈥 17:30聽聽聽聽聽聽聽聽聽聽 Yuanchung Cheng

Theoretical Study of Singlet Fission in Oligoacene Dimers

17:30 鈥 18:00聽聽聽聽聽聽聽聽聽聽 Jian Liu

Path Integral Liouville Dynamics

18:30 鈥 20:30聽聽聽聽聽聽聽聽聽聽 BanquetGrand Ballroom I 2F

闈掑矝涓栧洯鍋囨棩閰掑簵鍗冪ゥ浜戦泦I

MONDAY, September 28

Session 4

Session Chair聽聽聽聽聽聽聽聽 Qiang Shi

8:30 鈥 9:00聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Zexing Cao

QM/MM Insights into pH Dependence in Enzymatic Catalysis

9:00 鈥 9:30聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Jeremy Harvey

Modelling Organic and Organometallic Chemistry in Solution: From Single Reaction Steps to Catalysis

9:30 鈥 10:00聽聽聽聽聽聽聽聽聽聽聽聽 Rongzhen Liao

Quantum chemical modeling of water oxidation catalysis

10:00 鈥 10:30聽聽聽聽聽聽聽聽聽聽 Break

Session Chair聽聽聽聽聽聽聽聽 Ganglong Cui

10:30 鈥 11:00聽聽聽聽聽聽聽聽聽聽 Jun Li

Modelling of Boron Clusters via High-Performance Computation

11:00 鈥 11:30聽聽聽聽聽聽聽聽聽聽 Feliu Maseras

Host-guest catalysis: the challenge of complex reaction networks

11:30 鈥 12:00聽聽聽聽聽聽聽聽聽聽 Dongqi Wang

Trivalent U complexes in CO2 functionalization

12:00 鈥 12:15聽聽聽聽聽聽聽聽聽聽 Qingjiang Pan

Highly Diverse Bonding Between Two U3+ Ions When Ligated by a Flexible Polypyrrolic Macrocycle

12:15 鈥 14:00聽聽聽聽聽聽聽聽聽聽 Lunch Hillside cafe Restaurant 3F, Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵涓夊眰浼樺北鍒涙剰椁愬巺

Session 5

Session Chair聽聽聽聽聽聽聽聽 Dongqi Wang

14:00 鈥 14:30聽聽聽聽聽聽聽聽聽聽 Susanta Mahapatra

Electronic Spectroscopy of Molecules and Clusters: Nonadiabatic Interactions and Ultrafast Dynamics

14:30 鈥 15:00聽聽聽聽聽聽聽聽聽聽 Christoph Feysoldt

Accurate thermodynamic properties from ab initio simulations

15:00 鈥 15:30聽聽聽聽聽聽聽聽聽聽 Wenjian Liu

Relativistic explicit and strong correlation

15:30鈥 15:45聽聽聽聽聽聽聽聽聽聽聽 Bingbing Suo

Recent聽progress聽on聽methods聽to聽study聽molecular聽electronic聽excited聽states

15:45 鈥 17:30聽聽聽 聽聽聽聽聽聽 Break and Poster Session

17:45 - 18:45聽聽聽聽聽聽聽聽聽聽聽 DinnerHillside cafe Restaurant 3F, Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵涓夊眰浼樺北鍒涙剰椁愬巺

TUESDAY, September 29

Session 6

Session Chair聽聽聽聽聽聽聽聽 Keli Han

8:30 鈥 9:00聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Jinlong Yang

First-principles study of 2D van der Waals heterojunctions

9:00 鈥 9:30聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Jinlan Wang

The Growth Mechanism of Two-Dimensional Molecular crystals via Van der Waals Epitaxy and a Prediction of a Single-Atom Layer Nematic Liquid Crystal

9:30 鈥 9:45聽聽聽聽聽聽聽聽聽聽聽聽聽聽 Yadong Zhou

A significant deviation of the calculated Raman scattering enhancement from the factor predicted by the enhanced local electric field in a silver nanorod

9:45 鈥 10:15聽聽聽聽聽 聽聽聽聽聽聽聽聽聽聽聽聽聽 Break

Session Chair聽聽聽聽聽聽聽聽 Jinlan Wang

10:15 鈥 10:45聽聽聽聽聽聽聽聽聽聽 Ganglong Cui

Photodissociation Dynamics of CH3C(O)SH in Argon Matrix: A Full-Dimensional QM/MM Nonadiabatic Dynamics Simulation

10:45 鈥 11:15聽聽聽聽聽聽聽聽聽聽 Akira Nakayama

Computational Study of Excited-State Relaxation Dynamics of Pyrimidine Bases

11:15 鈥 11:30聽聽聽聽聽聽聽聽聽聽 Xuefei Xu

Computational Simulations of the Ultraviolet Absorption Spectrum of Malonaldehyde in Water

11:30 鈥 12:00聽聽聽聽聽聽聽聽聽聽 Closing and Awards Session

12:00 - 14:00聽聽聽聽聽聽聽聽聽聽聽 Lunch Hillside cafe Restaurant 3F, Holiday Inn Qingdao Expo

闈掑矝涓栧洯鍋囨棩閰掑簵涓夊眰浼樺北鍒涙剰椁愬巺