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Tuesday, November 11
16:10-16:30
Ching-sheng Memorial Hall, Tamkang University
Opening Ceremony
Ching-sheng International Conference Hall, 3F
16:30-18:00
Plenary
Ching-sheng International Conference Hall, 3F
Chair: Martin Quack
Interplay Between Theories and Experiments
PI-1
Yuan Tseh Lee (Academia Sinica)
Single Molecule Intermittent Fluorescence Studies of Quantum Dots and in Initial Steps in
PI-2
Dye Sensitized Solar cells, Examples of Electron Transfers and Diffusion
R. A. Marcus(California Institute of Technology)
18:00-20:00
Welcome Reception
Corridor of Carrie Chang Music Hall
Wednesday, November 12
09:00-10:40
2F, Marina Bay Plaza, Fullon Hotel
Lecture I
Quantum Chemistry
Jixiang Room
Chair: Jean Maruani
Fragmentation Without Consternation
LI-1
Mark S. Gordon (Iowa State University)
Systematic derivation of new density functional approximations
LI-2
Kieron Burke (University of California,Irvine)
Coupling wave function with density functional methods: a one-particle perspective
LI-3
Andreas Savin (UPMC Sorbonne Universités)
Cluster-in-molecule electron correlation approach and its applications
LI-4
Shuhua Li (Nanjing University)
10:40-11:00
Coffee Break
11:00-12:15
Lecture II
Biological Systems
Tuanyuan Room
Jixiang Room
Chair: Yuan-Chung Cheng
Nanothermometers: Development and Application to Molecular Cell Biology
LII-1
Haw Yang (Princeton University)
DNA allostery
LII-2
Yi Qin Gao(Peking University)
A Multiscale Approach of Biosystems Simulation
LII-3
Jhih-Wei Chu (National Chiao Tung University)
12:15-13:45
Lunch
13:45-15:50
Lecture III
Biological Systems and Dynamics
Jixiang Room
Chair: Yi Qin Gao
Excited States and Molecular Interactions in Proteins and Solutions
LIII-1
Jun-ya Hasegawa (Hokkaido University)
Specific Force Fields for Polarization and Reactions based on QM Calculations
LIII-2
Jing Ma (Nanjing University)
Development of Protein pKa Simulation Methods
LIII-3
Hao Hu (The University of Hong Kong)
Molecular Modeling of Two-dimensional Spectra and Energy Transfer Dynamics of the
LIII-4
Water-Soluable Chlorophyll Binding Protein
Yuan-Chung Cheng (National Taiwan University)
LIII-5
Toward Understanding the Ion Effect on Water Dynamics
Wei Zhuang (Chinese Academy of Sciences, Dalian)
13:45-15:50
Lecture IV
Dynamics and Spectra
Ruyi Room
Chair: Samantha Jenkins
Photoionization dynamics: Transition delay and scattering delay
LIV-1
Jérémie Caillat (University of Pittsburgh Medical Center)
Early-Time Dynamics of a Proton-Coupled Electron-Transfer: Branching Ratio by
LIV-2
Quantum Wavepacket Propagation
Kyoung Koo Baeck (Gangneung-Wonju National University)
Theoretical studies on the mechanisms of photochemical reactions of sulfur-containing
LIV-3
compounds
S. Nanbu (Sophia University)
First-principles calculation for positron binding to molecules
LIV-4
Masanori Tachikawa (Yokohama City University)
Motion of H+ in H-bond Network: To Eigen or To Zundel
LIV-5
Jer-Lai Kuo (Academia Sinica)
15:50-16:10
Coffee Break
Tuanyuan Room
16:10-17:50
Lecture V
Electron Dynamics
Jixiang Room
Chair: Jer-Lai Kuo
Excited State Dynamics in Nanoscale Materials
LV-1
Oleg V. Prezhdo (University of Southern California)
Quantum mechanical simulation of open electronic systems: from molecular devices to
LV-2
photovoltaics
Guanhua Chen (University of Hong Kong)
Calculation of Charge Carrier Mobility in Covalent Organic Frameworks
LV-3
Stephan Irle (Nagoya University)
Heun equations in quantum chemistry: Analytical solutions of the Schroediger equation
LV-4
with power potentials
Jacek Karwowski (Nicolaus Copernicus University)
Thursday, November 13
09:00-10:40
2F, Marina Bay Plaza, Fullon Hotel
Lecture VI
Spectroscopy and Dynamics
Jixiang Room
Chair: K Takahashi
Vibrational dynamics and spectral simulations of the fluxional H5+ cation and its
LVI-1
isotopologues
G. Delgado-Barrio (Consejo Superior de Investigaciones Científicas)
Structure
Prediction from First Principles
LVI-2
Eva Zurek (University at Buffalo)
Photodynamics of OH dissociation and charge separation in X-MnOH2: A nonadiabatic
LVI-3
electron wavepacket Study
Kazuo Takatsuka (Institute for Molecular Science)
Proton-transfer mediated enhancement of non-local electronic relaxation processes in
LVI-4
X-ray irradiated liquid water
Nikolai V. Kryzhevoi (University of Heidelberg)
10:40-11:00
Coffee Break
Tuanyuan Room
11:00-12:15
Lecture VII
Electronic Structure and Dynamic
Jixiang Room
Chair: E.K.U. Gross
Interference effects in atomic and molecular collisions
LVII-1
Alain Dubois (Université Pierre et Marie Curie - CNRS)
New DFT-Based Methods for Excited States
LVII-2
John M. Herbert (The Ohio State University)
Beyond the Orbital Paradigm: AP1roG, A New Mean-Field Method for Strong
LVII-3
Correlation
Paul W. Ayers (McMaster University)
12:15-13:45
Lunch
13:45-15:50
Lecture VIII
Quantum Chemistry
Jixiang Room
Chair: Gerardo Delgado-Barrio
Modeling non-covalent interactions in density functional theory: Non-empirical and
LVIII-1
empirical approaches
Yousung Jung (KAIST)
Conceptual
Quantum Topology
LVIII-2
Samantha Jenkins (Hunan Normal University)
Density Corrected Density Functional Theory (DC-DFT) for Abnormal Density
LVIII-3
Functional Calculations
Eunji Sim (Yonsei University)
Making
ab initio Electronic Structure Methods Predictive and Feasible for Realistic
LVIII-4
System
Jun Yang (Princeton University)
Analysis of Exact Exchange in Long-Range Corrected Density Functional Theory
LVIII-5
Yukio Kawashima (RIKEN Advanced Institute for Computational Science)
13:45-15:50
Lecture IX
Material
Ruyi Room
Chair: Jyh-Chiang Jiang
Geometry optimizations by the molecular Hartree–Fock–Bogoliubov (HFB) method
LIX-1
Masato Kobayashi (Hokkaido University)
Theoretical Study on Solar Cell Sensitizers by Two-component Relativistic
LIX-2
Time-dependent Density Functional Theory
Yutaka Imamura (RIKEN Advanced Institute for Computational Science)
Modification of D-A-π-A Configuration Toward A High-Performance Starburst
LIX-3
Triphenylamine-Based Sensitizer for Dye Sensitized Solar Cells: A Theoretical
Investigation
Siriporn Jungsuttiwong (UbonRatchathani University)
New insights on porphyrinoid compounds through studies of gauge including magnetically
LIX-4
induced current densities
Heike Flieg (University of Oslo)
Molecular Design for Ambipolar Air-stable Organic Field-effect Transistors (OFETs)
LIX-5
Ming-Yu Kuo (National Chi Nan University)
15:50-16:10
Coffee Break
16:10-17:00
Flash Talks
Tuanyuan Room
Jixiang Room
17:00-18:00
Poster Session
Friday, November 14
09:00-10:40
Tuanyuan Room
2F, Marina Bay Plaza, Fullon Hotel
Lecture X
Fudamental Aspects
Jixiang Room
Chair: Chia-Chun Chou
Minimizing the Uncertainty Product for Position and Momentum
LX-1
Donald J. Kouri (University of Houston)
Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on
LX-2
GPUs
Keli Han (Chinese Academy of Sciences, Dalian)
The Art of Converging Self-Consistent Field Calculations and Effective Bond-Strength
LX-3
Indicators
Yan Alexander Wang (University of British Columbia)
The Dirac Electron as a Massless Charge Spinning at Light Speed and the Kinetic
LX-4
Foundation of Rest Mass
Jean Maruani (Laboratoire de Chimie Physique – Matière et Rayonnement)
10:40-11:00
Coffee Break
Tuanyuan Room
11:00-12:15
Lecture XI
Strong Field and Relativistic Effects
Jixiang Room
Chair: Yan Alexander Wang
New Development of Time-Dependent Approaches for Probing Multiphoton Processes in
LXI-1
Intense Ultrashort Laser Fields
Shih-I Chu (National Taiwan University)
Atoms and Molecules in Strong Fields (AMSF)
LXI-2
Alexander Glushkov (Odessa State University)
The Big Picture of Relativistic Molecular Quantum Mechanics
LXI-3
Wenjian Liu (Peking University)
12:15-17:30
Lunch and Excursion
18:30-21:00
Banquet
Saturday, November 15
09:00-10:40
2F, Marina Bay Plaza, Fullon Hotel
Lecture XII
Quantum Mechanics and Applications
Jixiang Room
Chair: Boris N Plakhutin
The mechanism of formation of polar bonds from a quantum mechanical interference
LXII-1
perspective
Marco Antonio Chaer Nascimento (Universidade Federal do Rio de Janeiro Cidade
Universitária)
Prediction of Efficient and Clean Hydrogen Storage Materials without Experimental Help
LXII-2
Yoshiyuki Kawazoe (Tohoku University)
Proton transfer reactions and hydrogen bond networks in protein environments
LXII-3
Hiroshi Ishikita (The University of Tokyo)
Flexible Electronic Structures of Inverse Sandwich-type Dinuclear Complex and Metal
LXII-4
Salen Complex
Shigeyoshi Sakaki (Kyoto University)
10:40-11:00
11:00-12:15
Coffee Break
Lecture XIII
Biological Systems and Multiscale Simulations
Tuanyuan Room
Jixiang Room
Chair: Jhih-Wei Chu
Physicochemical Principles Governing Biological Processes
LXIII-1
Carmay Lim (Academia Sinica)
Rational Drug Design, Discovery and Development via High-Performance
LXIII-2
Supercomputing
Chang Guo Zhan (University of Kentucky)
Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States"
LXIII-3
-From Multiscale Simulation to Computational Molecular TechnologyMasataka Nagaoka (Nagoya University)
12:15-13:45
Lunch
13:45-15:50
Lecture XIV
Biological Systems and Dynamics
Jixiang Room
Chair: Carmay Lim
Computational Modeling of Enzymatic Function: Effects of Substrate Distortion in
LXIV-1
ODCase Reaction
Toyokazu Ishida (National Institute of Advanced Industrial Science and Technology)
Impacts of protein-indued fluctuations and intramolecular vibrations upon quantum
LXIV-2
dynamics of photosynthetic energy transfer
Akihito Ishizaki (National Institutes of Natural Sciences)
Probing Water Dynamics the Missing Link for Understanding Enzyme
LXIV-3
Structure-Catalysis and Signal Transduction
Hsiao-Ching Yang (Fu Jen Catholic University)
A Hierarchical Dynamics Approach to Strongly Correlated Quantum Impurity Systems
LXIV-4
Xiao Zheng (University of Science and Technology of China)
Topologically protected molecular aggregates
LXIV-5
Joel Yuen-Zhou (Massachusetts Institute of Technology)
13:45-15:50
Lecture XV
Quantum Chemistry
Ruyi Room
Chair: Shridhar Gadre
Reactive Collisions, Chemical Reactions & Catalysis
LXV-1
Wei-Xue Li (Chineses Academy of Sciences, Dalian)
Active space decomposition
LXV-2
Toru Shiozaki (Northwestern University)
Canonical formulation of the Hartree-Fock method for open-shell systems
LXV-3
Boris N. Plakhutin (Russian Academy of Sciences)
Development of a DFT code using Lagrange-sinc functions as a basis set and its numerical
LXV-4
accuracy.
Woo Youn Kim (KAIST)
Electron-nucleus correlation functional for multicomponent density functional theory
LXV-5
Taro Udagawa (Gifu University)
15:50-16:10
Coffee Break
16:10-17:00
Flash Talks
17:00-18:00
Poster Session
Tuanyuan Room
Jixiang Room
Tuanyuan Room
Sunday, November 16
09:00-10:40
2F, Marina Bay Plaza, Fullon Hotel
Lecture XVI
Quantum Chemistry and Beyond
Jixiang Room
Chair: Chin-Hui Yu
The Role of Spin-Free Cumulants in generating Size Extensive and Size Consistent
LXVI-1
Spin-free Multi-Reference Theories
Debashis Mukherjee (Indian Association for the Cultivation of Science)
Reduced Density Matirix Based Valence Bond Theory
LXVI-2
Wei Wu (Xiamen University)
Harmonic Solvation Model (HSM) for Quantum Chemical Calculation of
LXVI-3
Condensed-Phase Free Energy
Hiromi Nakai (Waseda University)
Ab Initio Investigations of Large Molecular Clusters: An Art of the Possible
LXVI-4
Shridhar R. Gadre (Indian Institute of Technology Kanpur)
10:40-11:00
Coffee Break
Tuanyuan Room
11:00-12:15
Lecture XVII
Dynamics
Jixiang Room
Chair: Hiromi Nakai
Theory and Applications of Sum-Frequency Generations
LXVII-1
S. H. Lin (National Chiao-Tung University)
Quantum interference effect observed in photofragments of simple molecules
LXVII-2
Satoshi Yabushita (Keio University)
A kinetic disconnectivity graph to decode timescale hierarchy buried in reaction networks
LXVII-3
Tamiki Komatsuzaki (Hokkaido University)
12:15-13:45
Lunch
13:45-15:50
Lecture XVIII
Material and Complex Systems
Jixiang Room
Chair: Alia Tadjer
LXVIII-1 Computational Studies on Metal-mediated C-C and C-H Bond Cleavage Reactions in
Organometallic/Bioinorganic Chemistry
Seiji Mori (Ibaraki University)
LXVIII-2 Heterogeneous Nanocluster Catalysts
Masahiro Ehara (Institute for Molcular Science)
LXVIII-3 Rare Event Search Detected by Enhanced Sampling Techniques
Yasuteru Shigeta (University of Tsukuba)
LXVIII-4 Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic
coupling vector: Trans↔cis photoisomerization in azobenzene
Chaoyuan Zhu (National Chiao-Tung University)
LXVIII-5 Solid-state Density Functional Theory Study of Terahertz Spectroscopy of Molecular
Crystals
Michitoshi Hayashi (National Taiwan University)
13:45-15:50
Lecture XIX
Electron Interaction
Chair: Marco Nascimento
All for One and One for All : Accommodating an Extra Electron in C60
LXIX-1
Shachar Klaiman (Universität Heidelberg)
A chemical bonding analysis on clusters containing helium
LXIX-2
Taku Onishi (Mie University)
Ruyi Room
LXIX-3
LXIX-4
LXIX-5
A DFT Reinvestigation of DNA Strand Breaks Induced by Electron Attachment
Hsing-Yin Chen (Kaohsiung Medical University)
Reactive Collisions, Chemical Reactions & Catalysis
Andrey Loboda (Odessa State University - OSENU)
Correlation effects of heliumoid electron-nuclear systems
Y. Mutafchieva (Bulgarian Academy of Sciences)
15:50-16:10
Coffee Break
Tuanyuan Room
16:10-17:50
Lecture XX
Crystal and Electronic Structure
Jixiang Room
Chair: Jen-Shiang Yu
DFT Analysis on the Electronic Properties of Methylammonium Lead Iodide Perovskite
LXX-1
K. Yamashita (The University of Tokyo)
Multi-scale framework of the structure of disordered silicate materials
LXX-2
Valera Veryazov (Lund University)
Modelling of Alkali-Carbonaceous Complexes
LXX-3
A. Tadjer (University of Sofia)
Analytical form of helium wave function
LXX-4
Henryk A. Witek (National Chiao Tung University)
Monday, November 17
09:00-10:40
2F, Marina Bay Plaza, Fullon Hotel
Lecture XXI
Spectroscopy and Dynamics
Jixiang Room
Chair: Mei-Yin Chou
Molecules in Motion: From Spectroscopy to Quantum Dynamics Including Electroweak
LXXI-1
Parity Violation and Biomolecular Homochirality
Martin Quack (ETH Zurich)
Optical
Properties of Graphene Derivatives
LXXI-2
Haibin Su (Nanyang Technological University)
Theory of Chemical Reaction's Dynamics
LXXI-3
A Toro-Labbe (Pontificia Universidad Católica de Chile)
Quantum
Dynamics and Control of  Electrons in Chiral Aromatic Molecules
LXXI-4
Yuichi Fujimura (National Chiao-Tung University)
10:40-11:00
Coffee Break
11:00-12:15
Lecture XXII
Frontiers in Density Functional Theories
Tuanyuan Room
Jixiang Room
Chair: Chao-Ping Hsu
Ultrafast laser-induced demagnetization: The first 100 femto-seconds
LXXII-1
E.K.U. Gross (Max Planck Institute of Microstructure Physics)
Generalized Time-dependent Approaches to Vibrationally-Resolved Electronic and
LXXII-2
Resonance Raman Spectra: Theory and Applications
Wan-Zhen Liang (Xiamen University)
Computational Studies of Two-Dimensional Materials: From Graphene to Few-Layer
LXXII-3
Graphene and Beyond
Mei-Yin Chou (Academia Sinica)
12:15-12:25
Closing Ceremony
Jixiang Room