The 5th China-Japan-Korea Workshop on
Theoretical and Computational ChemistryJan.12
Wednesday

Jan.13ThursdayJan.14
Friday9:30-10:20
T4(D. Cho)

9:30-10:20
T11(J. Choi)

10:20-11:10
T5(Q. Xu)

10:20-11:10
T12(K. Okazaki)

11:10-12:00
T6(J. Liu)

11:10-12:00
T13(J. Lee)

9:00

10:00

11:00

12:00

The time shown isJapan Standard Time.

12:00-14:00
Lunch

13:00

14:00

15:00

15:00-15:10 Opening remarks

15:10-16:00
T1(L. Shen)

14:00-14:50
T7(T. Tsuchimochi)

14:00-14:50
T14 (M. Hatanaka)

14:50-15:40
T8(W. Mizukami)

14:50-15:40
T15(C. Shang)

15:40-16:00 Coffee Break

15:40- 16:00 Closing remarks

16:00

17:00

16:00-16:50
T2(A. Mukaoka)

16:00-16:50
T9(J. Jiang)

16:50-17:40
T3(H. Shin)

16:50-17:40
T10(S. Choi)

17:40-19:30
Poster

17:40-19:30
Poster

18:00

19:00

Poster presentation
January 12 (Wednesday)

P1-01: Baoshan Hou (Shandong University)
Solution Environment and Electrode Interface: Theoretical Design of Corrosion Inhibitors
in Complex Environment
P1-02: Xiaoli Wang (Shandong University)
Theoretical Calculation of Organic Host-Guest Doped Materials with Room Temperature
PhosphorescenceP1-03: Ning Zhang (Peking University)
Iterative Configuration Interaction with Selection
P1-04: Yitian Zhu (Shandong University)
Density-based basis-set correction to iCIPT2
P1-05: Ryo Fujisawa (Waseda University)
Assessment and improvement of machine-learned electron correlation model based on
applicability domain determination
P1-06: Kento Kasahara (Osaka University)
Elucidating the rate constant of host-guest binding based on molecular dynamics anddiffusion-influenced reaction theory
P1-07: Kyunghoon Lee (KAIST)
A novel quantification method of drug-likeness based on unsupervised learning
P1-08: Jong Hyeon Lim (Sungkyunkwan University)
Computational research for therapeutic effect of photosensitizers through the excited state
dynamics and band analysis
P1-09: Suhwan Song (Yonsei University)
BL1p: A Minimally Parameterized DC-DFT Functional

Poster presentation
January 13 (Thursday)

P2-01: Yibo Lei (Northwest University)
Imposed CASSCF (iCAS): Imposed Automatic Selection and Localization of Complete
Active Spaces
P2-02: Yangyang Song (Shandong University)
Benchmarking SDSCI and SDSPT2
P2-03: Linfeng Ye (Shandong University)
Full Spectrum from Real-Time Time-Dependent Density Functional Theory with Large
Time Step and Short Simulation Time
P2-04: Taichi Inagaki (Keio University)
Hamiltonian Monte Carlo Method with Potential Scaling for Canonical Multimodal
Distributions and Relaxation Processes
P2-05: Chinami Takashima (Waseda University)
Acceleration of local unitary transformation method by utilizing database of atomic twoelectron integrals
P2-06: Hiroki Uratani (Waseda University)
Nanoscale Excited-State Dynamics Simulations Using Semiempirical Quantum Chemical
Calculations and Reduced-Scaling Approaches
P2-07: Iulia Emilia Brumboiu (Pohang University of Science and Technology)
Core-Excited State Analytical Gradients in the ADC framework
P2-08: Woojin Park (Kyungpook National University)
Relief of excited-state antiaromaticity enables the smallest red emitterP2-09: Seung-Jae Shin (KAIST)
A mean-field QM/MM study revealing the aqueous electric double layer structure and its
importance on the electrocatalysis