Programme
Friday, September 2, 2011
11:00 -

Registration Desk Open (Okuma Auditorium)

Opening Session (Okuma Auditorium)
15:30 16:30

Opening Ceremony

16:30 - 2CL. Congress Lecture: Yuan T. Lee
17:30
Interplay Between Experiment and Theory
17:30 18:10

2PL. Plenary Lecture: Keiji Morokuma
Theoretical Studies of Chemical Reactions - Gas Phase Reactions to Nano Structures, Catalyses,
and Enzymatic Reactions in Ground and Excited Electronic States

19:00 - Welcome Reception (Rihga Royal Hotel)
21:00

9

Saturday, September 3, 201108:15 -

Registration Desk Open (Bldg. 14)

3A1. Frontier in DFT (101/Room A)
Chair: Viktor N. Staroverov

3B1. Electronic Property (102/Room B)
Chair: Péter R. Surján

3D1. Biological Structure (403/Room D)
Chair: Ryo Akiyama

08:4509:15

3A1-1I: Evert Jan Baerends
From Density Functional Theory to
Density Matrix Functional Theory

08:4509:15

3B1-1I: Daniel Crawford
Chiral Spectroscopy: Towards a Reliable
Comparison between Theory andExperiment

08:4509:15

3D1-1I: Hiroshi Noguchi
Dynamics of Biomembranes in Nano- toMicro-Meter Scales

09:1509:45

3A1-3I: Paul W. Ayers
Two-Point Weighted Density
Approximations for the Kinetic Energy
and Exchange-Correlation Energy

09:1509:45

3B1-3I: Trygve Helgaker
Molecules in Strong Magnetic Fields

09:1509:45

3D1-3I: Masahiro Kinoshita
Roles of Water and ATP in Functioningof ATP-Driven Proteins

09:4510:00

3A1-5C: Yutaka Imamura
Linearity Condition for Orbital Energy in
Density Functional Theory: Constructionof Orbital-Specific Hybrid Functionals

09:4510:00

3B1-5C: Sonia Coriani
Near-Edge X-Ray Absorption Fine
Structure from Coupled Cluster Damped
Response Theory Using an AsymmetricLanczos-Chain Driven Algorithm

09:4510:00

3D1-5C: Damien Hall
Resolving Mixed Protein AmyloidAggregate Distributions

10:0010:15

3A1-6C: Jeng-Da Chai
Density Functional Theory with
Fractional Occupations

10:0010:15

3B1-6C: Stefan Knippenberg
A Study into the Low-Lying Excited
States of Small and Medium-Sized
Molecules Using the (Unrestricted)
ADC(2) Scheme: A Close Comparison
with Experiment

10:0010:15

3D1-6C: Osamu Miyashita
Adding Dynamical Insight to Protein
X-Ray Images by Solution and Crystal
Molecular Dynamics Simulation

10:15-10:45 Coffee Break
3A2. Method for Large System (101/Room A)
Chair: Dmitri G. Fedorov

3B2. Condensed Phase (102/Room B)
Chair: Gren Patey

3D2. Non-linear Optics (403/Room D)
Chair: Bernard Kirtman

10:4511:15

3A2-1I: Roland Lindh
Cholesky Decomposition in Quantum
Chemistry: A Summary of the Current
Status

10:4511:15

3B2-1I: Eran Rabani
Quantum Fluctuations Can Promote or
Inhibit Glass Formation

11:1511:45

3A2-3I: Christian Ochsenfeld
Linear- and Sub-Linear Scaling
Quantum-Chemical Methods

11:1511:45

3B2-3I: Nobuyuki Matubayasi
Extended Concept of Solvation toward
Unified Analysis of Molecular Binding in
Weakly Ordered Systems

11:4512:15

3A2-5I: Shuhua Li
New Developments and Applicationsof the Generalized Energy-Based
Fragmentation Approach

11:4512:00

3B2-5C: Hideaki Takahashi
11:45Computation of Reaction Free Energies 12:15
by the QM/MM-ER Approach - Exact
Treatment of the Many-Body Interactions

12:0012:15

3B2-6C: Yasuteru Shigeta
Classical Cumulant Dynamics

12:15-13:45 Lunch Break10

11:1511:45

3D2-3I: Masayoshi Nakano
Giant Enhancement of the Second
Hyperpolarizabilities of Open-Shell
Singlet Molecular Systems by anExternal Electric Field and DonorAcceptor Substitution
3D2-5I: Antonio Rizzo
Nonlinear Chiroptical Properties andSpectroscopies

3A3. Relativistic Quantum Chemistry(101/Room A)
Chair: Trond Saue

3B3. Exciton Dynamics and Spectroscopy(102/Room B)
Chair: Craig C. Martens

13:4514:15

3A3-1I: Jürgen Gauss
Cost-Effective Treatment of Relativistic
Effects

13:4514:15

13:453B3-1I: Eitan Geva
Molecular Modeling of the Dynamics and 14:15
Structure of Molecular Aggregates in
Liquid Solution and Their Spectroscopic
Signature

3D3-1I: Shigeyoshi Sakaki
Theoretical Study of Gas-Adsorption to
Metal-Organic-Framework (MOF)

14:1514:45

3A3-3I: Haruyuki Nakano
Four-Component Relativistic
Multireference Perturbation Theory

14:1514:45

3B3-3I: Oliver Kühn
Multi-Exciton Dynamics in MolecularAggregates

14:1514:45

3D3-3I: Ming Wah Wong
Dehydrogenation Mechanism of
Chemical Hydrogen Storage Materials:
Catalytic Role of Metal

14:4515:15

3A3-5I: Wenjian Liu
Ideas of Relativistic Quantum Chemistry

14:4515:00

3B3-5C: Aaron Kelly
Mixed Quantum-Classical Descriptionof Excitation Energy Transfer in a Model
Fenna-Matthews-Olsen Complex

14:4515:15

15:0015:30

3B3-6I: Yoshitaka Tanimura
Reduced Hierarchy Equations of
Motion Approach to Multidimensional
Spectroscopies of Biological Systems

3D3-5I: Michel Dupuis
Computational MolecularElectrocatalysis: The Role of Proton
Relays in H2 Oxidation and Evolution
Catalysts

15:1515:30

3D3-7C: Zygmunt Flisak
Theoretical Study of Counter Anion
Displacement in Phenoxyimine-Based
Catalysts of Ethylene Polymerization
Activated with Perfluorophenylborate

15:3015:45

3D3. Catalytic Activity (403/Room D)
Chair: Gernot Frenking

15:303B3-8C: Tsutomu Kawatsu
15:45
Bridge-Mediated Electronic Coupling
between Two Excited States, Calculating
Based on the Localized Slater
Determinant

3D3-8C: Mia Ledyastuti
Why the Silica Surface Is Negatively
Charged at pH=7?

15:45-16:15 Coffee Break
3A4. Accelerated Method and DFT(101/Room A)
Chair: Michael W. Schmidt

3B4. Non-adiabatic Dynamics (102/Room B)
Chair: Oliver Kühn

3D4. Molecular Device (403/Room D)
Chair: Koichi Yamashita

16:1516:45

3A4-1I: Dmitri G. Fedorov
Recent Development of the Fragment
Molecular Orbital Method

16:1516:45

3B4-1I: Kazuo Takatsuka
Nonadiabatic Theory in Electron
Wavepacket Dynamics

16:1516:45

3D4-1I: Tamar Seideman
Toward Coherent Control in the
Nanoscale

16:4517:15

3A4-3I: Yuji Mochizuki
Fragment Molecular Orbital Calculations
with ABINIT-MP(X)

16:4517:15

3B4-3I: Massimiliano Di Ventra
Stochastic Time-Dependent CurrentDFT: A Functional Theory of Open
Quantum Systems

16:4517:15

3D4-3I: YiJing Yan
Hierarchical Equations of Motion for
Quantum Dissipation and Quantum
Transport

17:1517:45

3A4-5I: Yan Alexander Wang
Linear-Expansion Shooting Techniquesfor Accelerating Self-Consistent Field
Convergence

17:1517:30

3B4-5C: Jiří Vaníček
On the Nonadiabaticity of Molecular
Quantum Dynamics

17:1517:30

3D4-5C: Mitsutaka Okumura
Theoretical Study for Pseudo
Degenerated Multi-Electron Systems
and Applications for Real Systems

17:3017:45

3B4-6C: Hyeon-Deuk Kim
Photo-Excited Non-Adiabatic Dynamics
in Nano Materials

17:3017:45

3D4-6C: Kenji Sugisaki
Zero-Field Splitting Tensors ofArylnitrenes: A Theoretical Study

17:4518:15

3B4-7I: Koji Ando
17:45Simple Wavepacket Modeling of Electron 18:00
and Nuclear Dynamics
18:0018:15

18:3020:30

3PP. Poster Presentation I (404, 405, 410)

11

3D4-7C: Marco AnelliInteractions with Electromagnetic
Fields: Frequency-Dependent
Magnetizability and Electric Permittivity
3D4-8C: Kresimir Rupnik
Novel Polarization-Phase Selective(PPS) Models: Probing and Imaging
Unusual Electronic Behavior

Sunday, September 4, 201108:15-

Registration Desk Open (Bldg.14)

4A1. Biochemical Simulation (101/Room A)
Chair: Ulf Ryde

4B1. Solvation and Basic Theory (102/Room B)
Chair: Nobuyuki Matubayasi

4C1. Fundamental Method (201/Room C)
Chair: Frederick R. Manby

08:4509:15

4A1-1I: Pawel Michal Kozlowski
Computational Modeling of Methyl
Transfer Reactions Catalyzed by
Cobalamin-Dependent Methionine
Synthase Enzyme

08:4509:15

4B1-1I: Kenichiro Koga
A General View on Hydrophobicity

08:4509:15

09:1509:30

4A1-3C: Linus Oscar Johannissen
Good Vibrations in Enzymatic
H-Tunnelling: The Effect of Pressure on
Barrier Compression and Isotope Effects

09:1509:45

4B1-3I: Gren Patey
09:15Computational Investigations of Complex 09:45
Aqueous Solutions and Heterogeneous
Ice Nucleation

4C1-3I: So Hirata
The Existence of Thermodynamic Limit
and Size-Consistent Design

09:3010:00

4A1-4I: Alia Tadjer
MD Simulations of Micelles Formation in
C12Ex Solutions
09:4510:00

4B1-5C: Tokuei Sako
Hund's Rule and Conjugate Fermi Holein Two-Electron Atomic Systems

09:4510:00

4C1-5C: Takashi Tsuchimochi
Generalization of Constrained
Unrestricted Mean-Field Methods
for Controlling Spin-Contamination:
Application to Singlet-Triplet Splittings

10:0010:15

4C1-6C: James S. M. Anderson
Novel Basis-Set Free Approaches toSolving the Electronic Schrödinger
Equation

10:0010:15

4A1-6C: Poonsiri Thipnate
4D-QSAR Analysis for the Cytotoxicityof Lamellarins against Human HormoneDependent T47D Breast Cancer Cells

4C1-1I: Garnet Kin-Lic Chan
Strong Correlation of Electrons in
Molecules and Solids

10:15-10:45 Coffee BreakPlenary Lecture (201/Room C)
Chair: Shinji Saito
10:4511:25

4PL-1: Biman Bagchi
Understanding Nucleation Phenomena at Large Metastability: From Gas-Liquid Transition to Metastable Solids and Polymers

4A2. Solid Surface (101/Room A)
Chair: Mitsutaka Okumura

4B2. Molecular Function (102/Room B)
Chair: Antonio Rizzo

4C2. Frontier in DFT (201/Room C)
Chair: Peter James Knowles

11:3011:45

4A2-1C: Tomokazu YasuikeOpen-Boundary Cluster Model for
Electronic Excited States of AdsorbateSurface Systems

11:3011:45

4B2-1C: Philippe BaranekFirst-Principles Modelling of Dynamic,
Dielectric and Catalytic Properties of
Various Materials for the Production andStorage of Energy

11:3012:00

4C2-1I: Viktor N. Staroverov
Orbital-Dependent Energy Expressions
for Kohn-Sham Potentials

11:4512:00

4A2-2C: Jun Haruyama
Excited-State Nuclear Forces on the
Adiabatic Potential Energy Surfaces
by Time-Dependent Density Functional
Theory11:4512:00

4B2-2C: Takuya Minami
Density Functional Theory Study on
Charge-Transfer and Local Excitation
States of Pentacene/C60 Model Complex

12:0012:15

4A2-3C: Jaehoon Jung
Role of the Interface in the Chemical
Reactivity of Ultrathin Oxide Film

12:0012:15

4B2-3C: Hitoshi Fukui
Second Hyperpolarizabilities of OpenShell Singlet Metal-Metal Multiple
Bonded Systems

12:0012:15

4C2-3C: Chunping Hu
TDDFT Study on Quantization
Behaviors of Nonadiabatic Couplings in
Polyatomic Systems

12:15-13:45 Lunch BreakPlenary Lecture (201/Room C)
Chair: Kazuo Takatsuka
13:4514:25

4PL-2: James Thomas Hynes
Short-Time Frictional Solvent Effects on Conical Intersection Dynamics for a Model Photoisomerization

12

4A3. Biological Reaction (101/Room A)
Chair: Pawel Michal Kozlowski

4B3. Reaction Dynamics (102/Room B)
Chair: Irene Burghardt

4C3. Embedded Theory and Large System(201/Room C)
Chair: Takahito Nakajima

14:3015:00

4A3-1I: Ulf Ryde
Comparison of QM Cluster Calculations
and QM/MM Calculations for Reactionsin Proteins

14:3015:00

4B3-1I: Oleg S. Vasyutinskii
Universal Product Angular-Momentum
Distributions in Photodissociation andReaction Collisions

14:3015:00

15:0015:15

4A3-3C: Lung Wa Chung
Reaction Mechanisms of Novel
Fluorescent Proteins

15:0015:30

4B3-3I: Anne B. McCoy
15:00Studies of Solvent Mediated Long-Range 15:30
Electron Transfer IBr-*...CO2 and Excited
State Dynamics of ICN-*

15:1515:30

4A3-4C: Pornthip Boonsri
Structural and Energetic Analysisof Mutant K103N HIV-1 Reverse
Transcriptase/Efavirenz Complex Using
ONIOM Calculations
15:3015:45

4C3-1I: Frederick R. Manby
Embedding as a New Perspective on
Electronic Structure Theory
4C3-3I: Lucas Visscher
Towards an Accurate WFT-in-DFT
Subsystem Approach to Computational
Chemistry

4C3-5C: Takeo Hoshi
Large-Scale Electronic Structure
Calculation with ELSES and Its
Application to Conjugated Polymer

15:45-16:15 Coffee Break
4A4. DNA and Molecular Recognition(101/Room A)
Chair: Yasuteru Shigeta

4B4. Solvation and Ab Initio Molecular
Dynamics (102/Room B)
Chair: Rossend Rey

4C4. Concept in Quantum Chemistry(201/Room C)
Chair: Garnet Chan

16:1516:45

4A4-1I: Marcus Elstner
A Coarse Grained QM/MM Approach for
the Description of Hole Transfer in DNA

16:1516:45

4B4-1I: Sotiris S. Xantheas
The Performance of Density Functional
Theory for Hydrogen Bonded Systems:
Shortcomings and Solutions

16:1516:45

4C4-1I: Michael W. Schmidt
Kinetic Energy and Chemical Binding

16:4517:00

4A4-3C: Prapasiri Pongprayoon
16:45Biomimetic Design of Charged Brush-like 17:00
Nanopores: Simulation Studies

4B4-3C: Hirotoshi Mori
Ab Initio Fragment Molecular OrbitalMolecular Dynamics (FMO-MD) Study of
Solvation Differences between Cis- andTrans-Platins in Water

16:4517:15

4C4-3I: Edward F. Valeev
Quantum Chemistry Beyond Atomic
Orbitals and Slater Determinants

17:0017:15

4A4-4C: Yutaka Maruyama
Solvent and Salt Effects on Structural
Stability of Human Telomere

17:0017:15

4B4-4C: Masanori Tachikawa
Multi Component Molecular Theory
for Hydrogen Bonded Systems andPositronic Compounds

17:1517:30

4A4-5C: Jörg Gruneberg
Complexity in Molecular Recognition

17:1517:30

4B4-5C: Himanshu Mishra
Anions Dramatically Enhance Proton
Transfer across Water Interfaces

17:1517:30

4C4-5C: Elena F. Sheka
Why sp2 Nanosilicons Should Not Form:
Insight from Quantum Chemistry

Plenary Lecture (201/Room C)
Chair: Per E.M. Siegbahn
17:3518:15

4PL-3: Leo RadomA Computational Approach to the Study of Free Radical Chemistry

18:3020:30

4PP. Poster Presentation II (404, 405, 410)

13

Monday, September 5, 201108:15-

Registration Desk Open (Bldg.14)

5A1. Water Spectroscopy and Structure(101/Room A)
Chair: Hideaki Takahashi

5B1. Quantum Dynamics (102/Room B)
Chair: YiJing Yan

5C1. Electron Correlation Theory (201/
Room C)
Chair: Haruyuki Nakano

08:4509:15

5A1-1I: John M. Herbert
Structure and Spectroscopy of theHydrated Electron: Polarizable QM/MM
Simulations

08:4509:15

5B1-1I: Irene Burghardt
Quantum Dynamics of Photoprocesses
in Extended Molecular Systems:
Coherence and Correlations at the
Nanoscale

08:4509:15

5C1-1I: Wim Klopper
The MP2-F12 Method in the Turbomole
Program Package

09:1509:30

5A1-3C: Hajime Torii
Effects of Intermolecular Electron
Density Modulations on the Terahertz
Spectral Intensity of Liquid Water

09:1509:45

09:1509:45

5C1-3I: David Peter Tew
Local Explicitly Correlated MP2 Theory
Using Pair Natural Orbitals

09:3009:45

5A1-4C: Kaito Takahashi
Theoretical Analysis on the Effect ofIntramolecular Hydrogen Bonding on
the Overtone Spectra in Simple 1-n
Alkanediols

5B1-3I: Michael Thoss
Quantum Dynamical Treatment
of Systems with Many Degrees ofFreedom Using Time-Dependent
Multiconfiguration Methods

09:4510:00

5A1-5C: Urszula Góra
Revealing Mysteries of the Water
Hexamer

09:4510:00

5B1-5C: Hideo Sekino
Quantum Dynamics Simulation in
Balanced Resolution Representation in
Time-Space

09:4510:00

5C1-5C: Taweetham Limpanuparb
Resolving Coulomb Operator - A New
Approach toward Faster QM Methods

10:0010:15

5A1-6C: Jer-Lai Kuo
On the Development of a First-Principle
Based Multi-Model Method to Study
Aqueous Systems: From Clusters,
Interfaces to Condensed Phases

10:0010:15

5B1-6C: Philipp Marquetand
Semiclassical Molecular Dynamics
Including Spin-Orbit Coupling andElectric Fields

10:0010:15

5C1-6C: Philip E. Hoggan
New Three-Body Correlation
Expression Applied to Solid Surface
Quantum Monte Carlo Simulation

10:15-10:45 Coffee BreakPlenary Lecture (201/Room C)
Chair: Piotr Piecuch
10:4511:25

5PL-1: Hiroshi Nakatsuji
Quantum Chemistry in Schrödinger Accuracy

5A2. Meso/Nano Systems (101/Room A)
Chair: Leo Radom

5B2. GPGPU (102/Room B)
Chair: Jiří Pittner

11:3012:00

5A2-1I: Julian D. Gale
Nucleation and Growth of Calcium
Carbonate: How Non-Classical Is It?

11:3012:00

12:0012:15

5A2-3C: Oraphan Saengsawang
Novel ZIFs Material as Molecular
Separator Studied by Computer-Aided
Modeling Approaches

12:15-14:00
14:00-

5C2. Strong Correlation (201/Room C)
Chair: Willem Klopper

11:305B2-1I: Todd J. Martinez
12:00
Electronic Structure and First Principles
Dynamics on Graphical Processing Units

Lunch BreakExcursion

14

5C2-1I: Gustavo E. Scuseria
Strong Correlations from Constrained
Mean-Field Approaches

Tuesday, September 6, 201108:15-

Registration Desk Open (Bldg.14)

6A1. Exotic Bond (101/Room A)
Chair: Chin-Hui Yu

6B1. Simulation of Hydrogen Bonded System(102/Room B)
Chair: Sotiris S. Xantheas

6C1. Coupled Cluster Method (201/Room C)
Chair: So Hirata

08:4509:15

6A1-1I: Shigeru Nagase
Interesting Bonds Formed by Heavier
Main Group Elements

08:4509:15

6B1-1I: Craig C. Martens
Coherent Quantum Processes
in Thermal and Nonequilibrium
Environments

08:4509:15

6C1-1I: Peter James Knowles
Approximate Variational Coupled
Cluster Theory

09:1509:45

6A1-3I: Gernot Frenking
Donor-Acceptor Complexes of Main
Group Elements with Unusual Bonds

09:1509:45

6B1-3I: Rossend Rey
Energy Relaxation Pathways in Liquid
Water

09:1509:45

6C1-3I: Mihály Kállay
General Implementation of theRelativistic Coupled-Cluster Method

09:4510:00

6A1-5C: Jen-Shiang K. Yu
Accurate Evaluation of Very-Low
Ionization Potentials of Group VI MetalMetal Coordination Compounds

09:4510:00

6B1-5C: Motoyuki Shiga
Ab Initio Path Integral Simulations ofHydrogen Bonded Systems

09:4510:00

6C1-5C: Ágnes Szabados
Unitary Perturbation Theory for theElectron Correlation Problem

10:0010:15

6A1-6C: Ulises Miranda
State-of-the-Art Calculation of the
Ground State of the Sc2 Dimer

10:0010:15

6B1-6C: Young Min Rhee
Interpolated Potential Energy Surfaces
for Condensed Phase Molecular
Dynamics

10:0010:15

6C1-6C: Monika Agnieszka Musiał
Coupled Cluster Method in Application
to the Double Ionized and Double
Electron Attached States

10:15-10:45 Coffee BreakPlenary Lecture (201/Room C)
Chair: Jürgen Gauss
10:4511:25

6PL-1: Rodney J. Bartlett
Looking at the World from a Coupled-Cluster Perspective

6A2. Fullerene and Carbon Nanotube(101/Room A)
Chair: Shigeru Nagase

6B2. Non-adiabatic Ab Initio Molecular
Dynamics (102/Room B)
Chair: Koji Ando

6C2. Multireference Explicitly-correlated
Theory (201/Room C)
Chair: David Peter Tew

11:3011:45

6A2-1C: Matthew Andrew Addicoat
An Optimized Genetic Algorithm for the
Functionalization of Fullerenes

11:3012:00

6B2-1I: Tetsuya Taketsugu
Incorporation of Nuclear Quantum
Effects to Ab Initio Molecular Dynamics
Approach

11:3012:00

6C2-1I: Jozef Noga
Multireference F12 Coupled Cluster
Theory11:4512:00

6A2-2C: Alister James Page
Mechanisms of Carbon-Based
Nanostructure Self-Assembly: Insightsfrom Density-Functional Tight-Binding
Molecular Dynamics

12:0012:15

6A2-3C: Stephan Irle
New Insights from Quantum Chemical
Molecular Dynamics Simulations
on the Formation Mechanism ofMetallofullerenes

12:0012:15

6B2-3C: Toshifumi Mori
The Role of Rydberg State in the
Photochemistry of Ethylene

12:0012:15

6C2-3C: Toru Shiozaki
Multireference Explicitly Correlated F12Theories

12:15-13:45 Lunch BreakPlenary Lecture (201/Room C)
Chair: Suryanarayana S. Ramasesha
13:4514:25

6PL-2: Kizashi Yamaguchi
Developments of Broken Symmetry Methods - Application to the CaMn4O5 Cluster at OEC of PSII Refined to 1.9 Å X-Ray Resolution

15

6A3. Nanotube and Extended Carbon System(101/Room A)
Chair: Frédéric Castet

6B3. Electronic Structure and Reaction(102/Room B)
Chair: Kenneth Ruud

6C3. Linear-scaling Method in Quantum
Chemistry (201/Room C)
Chair: David Sherrill

14:3015:00

6A3-1I: Haibin Su
Multi-Paradigm Simulations at
the Nanoscale: Methodology andApplications to Functional Carbon
Materials

14:3015:00

6B3-1I: Péter R. SurjánComposite Particles in Quantum
Chemistry: From Two-Electron Bonds to
Cold Atoms

14:3015:00

6C3-1I: Poul Jørgensen
The Divide-Expand-Consolidate (DEC)
Coupled Cluster Method. A LinearScaling Approach with Energy-BasedError Control

15:0015:15

6A3-3C: Kaoru Yamazaki
Stone-Wales Rearrangement in Pyrene
via the S1 State

15:0015:30

15:0015:30

15:1515:30

6A3-4C: Balázs Hajgató
Symmetry Broken Edge States of Linear
Acenes: Artifact or Reality?

6B3-3I: Benoît Champagne
Theoretical Aspects on the Evaluation
and Interpretation of the Third-Order
Nonlinear Optical Properties of Diradical
Compounds

6C3-3I: Piotr Piecuch
Local Coupled-Cluster Methods for
Chemical Reaction Pathways Involving
Large Molecular Systems and Their
Multi-Level Generalizations

15:3015:45

6A3-5C: Marco Antonio Chaer
Nascimento
Alkali Halides Nanotubes: Structure andStability

15:3015:45

6B3-5C: Vitaly G. Kiselev
Tautomeric Equilibria and Thermal
Decomposition of Nitrogen-Rich
Heterocycles: New Insights from HighLevel Ab Initio Calculations

15:3015:45

6C3-5C: Yuriko Aoki
Highly Accurate Linear Scaling
Method -Elongation Method- and Its
Applications to Large Systems

15:4516:00

6A3-6C: Yousung Jung
Favorable Confinement of Water inside
the Carbon Nanotubes Is Driven by
Hydrogen Bond and Entropy

15:4516:00

6B3-6C: Tamás Veszprémi
Quantum Chemical Simulations ofChemical Vapor Deposition Reactions

15:4516:00

6C3-6C: Masato Kobayashi
Divide-and-Conquer Evaluation of
Optical Response Properties

16:00-16:30 Coffee BreakPlenary Lecture (201/Room C)
Chair: Wenjian Liu
16:3017:10

6PL-3: Werner Kutzelnigg
Rate of Convergence of Basis Expansions in Quantum Chemistry

6A4. Photosynthesis (101/Room A)
Chair: Kazunari Yoshizawa

6B4. Bio/Cluster System (102/Room B)
Chair: Michel Dupuis

6C4. Weak Interaction and Concept in DFT(201/Room C)
Chair: Gustavo E. Scuseria

17:1517:45

6A4-1I: Per E.M. Siegbahn
The Structure of the Water Oxidizing
Complex in Photosystem II

17:1517:45

6B4-1I: Spiridoula Matsika
Theoretical Studies of Photophysical
Events in π-Stacked Dimers of
Nucleobases

17:1517:45

6C4-1I: Andreas Savin
Correcting Model Energies by
Numerically Integrating along the
Adiabatic Connection and a Link to
Density Functional Theory

17:4518:15

6A4-3I: Lyudmila V. Slipchenko
Exciton Coupling and Energy Transfer:
From Prototypical Bichromophores to
Photosynthetic Proteins

17:4518:00

6B4-3C: Gerardo Delgado-Barrio
Quantum Chemistry Calculations in
Helium Clusters Doped with Diatomic
Molecules

17:4518:15

18:0018:15

6B4-4C: Péter G. Szalay
Excited States of Nucleotide Bases
and Nucleotides: Matrix Isolation
Spectroscopic and Quantum ChemicalStudy

6C4-3I: C. David Sherrill
Assessing the Performance of DensityFunctional and Wavefunction Quantum
Chemical Methods for NoncovalentInteractions

18:1518:30

6B4-5C: Warabhorn Boonyarat
Distribution and Orientation of Retinol in
Dipalmitoylphosphatidylcholine Bilayer

18:1518:30

6C4-5C: Rafał Podeszwa
Dispersionless Density Functional
Theory with Physically Sound
Dispersion Correction

18:3018:45

6C4-6C: Yousung Jung
Cubic Scaling Doubly Hybrid Density
Functional Method Close to Chemical
Accuracy and Its Gradient Theory

18:1518:45

6A4-5I: Yuan-Chung Cheng
Electronic Coherence Effects in
Photosynthetic Light Harvesting

18:45-19:30 Snack and Coffee BreakPlenary Lecture (201/Room C)
Chair: Roi Baer
19:3020:10

6PL-4: Eberhard K.U. Gross
Analysis and Control of Electronic Motion in the Time Domain

16

Wednesday, September 7, 201108:15-

Registration Desk Open (Bldg.14)

7A1. Charge Separation (101/Room A)
Chair: Masayoshi Nakano

7B1. Spectroscopy (102/Room B)
Chair: Lyudmila V.Slipchenko

7C1. Range-separated and Constrained DFT(201/Room C)
Chair: Peter M.W. Gill

08:4509:15

7A1-1I: Frédéric Castet
Interfacial Dipole and Geminate
Pair Energetics at Pentacene/C60
Heterojunctions

08:4509:15

7B1-1I: Peter Saalfrank
Real-Time Electron Dynamics with
Correlated Wavefunction Methods

08:4509:15

7C1-1I: Roi Baer
A First Principles Density Functional
Approach for Charge Transfer &Transport

09:1509:45

7A1-3I: Suryanarayana Sastry
Ramasesha
Modeling Dynamic Electronic Processes
in Organic Electronic Devices

09:1509:45

7B1-3I: Trond Saue
Mössbauer Spectroscopy for Heavy
Elements: A 4-Component Relativistic
Study

09:1509:45

7C1-3I: Troy Van Voorhis
Better Ways to Get Excited States andReaction Barriers from DFT

09:4510:15

7A1-5I: Chao-Ping Hsu
Theories and Applications for Electronic
Coupling in Electronic Transfer andExcitation Energy Transfer

09:4510:00

7B1-5C: Ryoichi Fukuda
Electronic Excited States of Large
Conjugated Molecules

09:4510:15

7C1-5I: Takao Tsuneda
Recent Progress in Long-Range
Corrected Density Functional Theory

10:0010:15

7B1-6C: Malinee Promkatkaew
Absorption and Emission Propertiesof the F, OH and NO2 Substituted
Cinnamates: A TD-DFT Investigation

10:15-10:45 Coffee BreakPlenary Lecture (201/Room C)
Chair: Benoît Champagne
10:4511:25

7PL-1: Bernard Kirtman
Treatment of Vibronic Properties in Infinite Periodic Systems

Molecular Device (101/Room A)
Chair: Katsuyuki Nobusada

X-ray (102/Room B)
Chair: Masahiro Ehara

Concept in Quantum Chemistry (201/Room C)
Chair: Mark S. Gordon

11:3012:00

7A2-1I: Oleg Prezhdo
Quantum Dots – Artificial Atoms, Large
Molecules or Small Pieces of Bulk?
Insights from Time-Domain Ab Initio
Studies

11:3012:00

7B2-1I: Pascal Lablanquie
Properties of Hollow Molecules
Containing a Double Core Hole, Probed
by Single-Photon Double Ionization

11:3012:00

12:0012:15

7A2-3C: Tomoyuki Hayashi
Electron Tunneling in Respiratory
Complex I

12:0012:15

7B2-3C: Petra Ruth Kaprálová-Žd'ánská 12:00Ionization of Helium in Strong XUV Laser 12:15
Pulses - A Theoretical Simulation

12:15-13:45 Lunch BreakPlenary Lecture (201/Room C)
Chair: Hiroshi Nakatsuji
13:4514:25

7PL-2: Josef Michl
Singlet Fission

17

7C2-1I: Peter M.W. Gill
Improved DFT from Electrons on a
Sphere7C2-3C: Kalidas D. Sen
Electronic Structure Calculations of
Spherically Confined N ≥ 1 Electron
Atoms

7A3. Water and Titanium Oxide (101/Room A)
Chair: John M. Herbert

7B3. Potential Energy Surface (102/Room B)
Chair: Tetsuya Taketsugu

7C3. QM/MM and Large System (201/Room C)
Chair: Troy Van Voorhis

14:3014:45

7A3-1C: Haibo Ma
Theoretical Study of the Structure Orderin Supercritical Water

14:3015:00

14:3014:45

7C3-1C: Glenn John Martyna
Towards an Order N Scaling Force Field
with an Accurate Treatment of ManyBody Dispersion and Polarization

14:4515:00

7A3-2C: Samantha Jenkins
Spanning QTAIM Topology Phase
Diagrams of Isomer Sets

14:4515:00

7C3-2C: Eirik F. da Silva
Development of the Explicit Solvation
Shell Model

15:0015:15

7A3-3C: Kaito Takahashi
Water Catalyzed Overtone Induced
Reaction for Hydrate Fluoromethanol:
Fact of Fiction?

15:0015:15

7B3-3C: Satoshi Maeda
Nonadiabatic Reactions Studied by
Automated Reaction Path Search
Methods

15:0015:30

7C3-3I: Angela K. Wilson
Ab Initio Composite Methods: Beyond
Ground State Main Group Species

15:1515:30

7A3-4C: Suehiro Iwata
Low Energy Structures of (H2O)25
Studied with Basin Paving Monte Carlo
Simulation and with Perturbation Theory
Based on Locally Projected MolecularOrbitals

15:1515:45

7B3-4I: Chin-Hui Yu
Strong and Weak Coordinates within theContext of the Multi-Coordinate Driven
Algorithm

15:3015:45

7A3-5C: Nurbosyn U. Zhanpeisov
Structure and Chemical Activity ofTransition Metal Oxides and New Carbon
K4 Structures: A Theoretical DFT Study

15:3016:00

7C3-5I: Mark S. Gordon
Solvent Effects on Electronic Excited
States

15:4516:00

7A3-6C: Masato Sumita
Interface Water on TiO2 Anatase (101)and (001) Surfaces: First-Principles
Study with TiO2 Slabs Dipped in Bulk
Water

15:4516:00

7B3-1I: Koichi Ohno
Automated Exploration of Global
Reaction Route Maps on the Potential
Energy Surface

7B3-6C: Pietro Faccioli
Dominant Reaction Pathways ofMacromolecules: From Classical to
Quantum Mechanical Calculations

16:00-16:30 Coffee BreakPlenary Lecture (201/Room C)
Chair: Trygve Helgaker
16:3017:10

7PL-3: Debashis Mukherjee
State-Specific Multi-Reference Coupled Cluster Formalisms: An Overview of a Suite of Recent Developments

19:00- Banquet (Chinzan-so)

18

Thursday, September 8, 201108:15-

Registration Desk Open (Bldg.14)

8A1. Conductivity (101/Room A)
Chair: Michiel Sprik

8B1. TDDFT (102/Room B)
Chair: Peter Saalfrank

8C1. Strong Correlation (201/Room C)
Chair: Jozef Noga

08:4509:15

8A1-1I: Koichi Yamashita
Theoretical Studies on Photoinduced
Charge Separation of Molecular HeteroJunction and Dye-Sensitized Solar Cells

08:4509:15

8B1-1I: Kazuhiro Yabana
Real-Time TDDFT Calculation in
Molecules and Solids

08:4509:15

8C1-1I: Jiří Pittner
Towards Quantum Chemistry on
Quantum Computers

09:1509:45

8A1-3I: Matthias Ernzerhof
Orbital Theories for Molecular Electronic
Devices

09:1509:45

8B1-3I: Katsuyuki Nobusada
Photoinduced Electron Dynamics in
Nanostructures: Nonuniform and SelfConsistent Light-Matter Interactions

09:1509:45

8C1-3I: Wesley D. Allen
Advances in Multireference Coupled
Cluster Theory

09:4510:15

8A1-5I: Kwang S. Kim
Molecular Electronics and Ultrafast DNA
Sequencing

09:4510:15

8B1-5I: John F. Dobson
An Efficient Non-Pairwise-Additive
Correlation Energy Functional for
Dispersion Forces

09:4510:15

8C1-5I: Takeshi Yanai
Advanced Multireference Quantum
Chemistry with Large Active Space

10:15-10:45 Coffee Break
8A2. Titanium Oxide (101/Room A)
Chair: Yutaka Imamura
10:4511:15

11:1511:30

8B2. Molecular Vibration (102/Room B)
Chair: Suehiro Iwata

8A2-1I: Michiel Sprik
10:45Oxidative Dehydrogenation of a Terminal 11:15
Water at the Rutile TiO2 (110)-Water
Interface

8A2-3C: Keitaro Sodeyama
Adsorption and Excitation of Black-Dye
on TiO2 Anatase (101) Surface for DyeSensitized Solar Cells

11:1511:30

8B2-1I: Kenneth Ruud
Analytic Calculations of Anharmonic
Effects in Vibrational Spectra

8B2-3C: Kiyoshi Yagi
Anharmonic Vibrational Theory for Large
Polyatomic Molecules

Plenary Lecture (201/Room C)
Chair: Hiromi Nakai
11:3512:15

8PL-1: Kimihiko Hirao
The K Supercomputer and Recent Advances in LC-DFT

12:1512:45

Closing Ceremony (201/Room C)

19

8C2. Fundamental Method (201/Room C)
Chair: Takeshi Yanai
10:4511:00

8C2-1C: Kazuhide Ichikawa
Study of Simulation Method of Time
Evolution in Rigged QED

11:0011:30

8C2-2I: Erkki J. Brändas
Analytical Principles and the Evolutionof Physical Laws