Preliminary Program of ICCMSE 2015 Program … · · 2015-03-19Nuclear Reactor Transient ... vs non‐linear dynamic ... Molecular Dynamics Simulation of Coarse

ICCMSE 2015

Metropolitan Hotel, Athens, Greece,

20‐23 March 2015

1

20 March 2015

SESSION: Computational Chemistry (CC) Symposium

(1)Honorary, Special and Organizer Lectures

CHAIR: Taku Onishi and Tokuei Sako (ROOM 1)

08:50–09:00 Opening Ceremony

09:00–10:00 Honorary Lecture

Cleanthes A. Nicolaides

A story of Quantum Chemistry:

From research on energy transfer

mechanisms in collisions of the

H2 B��excited state, to the

identification and calculation of

novel l ight molecules that hold

Hydrogen in molecular form

10:00–10:30 Taku Onishi Quantum chemistry in Energy‐

related Materials

10:30–10:50 Coffee Break

10:50–11:50

Special Lecture

Trygve Helgaker

Alex Borgoo,

Ulf E. Ekström, James Furness, Jürgen

Gauss, Simen Kvaal,

Kai Lange,Sarah Reimann, Espen

Sagvolden, Stella Stopkowicz,

Erik Tellgren, Andy M. Teale

Density‐Functional

Theory in Magnetic

Fields

11:50–12:20 Tokuei Sako

Conjugate Fermi Hole

and its Manifestation

in Artificial and

Natural Atoms

12:20 – 13:30 Lunch Break

13:30 – 14:30 Welcome Drink & Poster

ICCMSE 2015


20‐23 March 2015

2

20 March 2015

SESSION: Advances in Computational Methods of

Nuclear Engineering

CHAIR: Toshikazu TAKEDA (ROOM 2)

09:00 – 09:30

Mrs. Basma Foad

University of Fukui

Japan

Sensitivity and Uncertainty

Analysis of Reactivities for

UO2 and MOX Fueled PWR

Cells

09:30 – 10:00 Prof. Nam Zin Cho

KAIST, Korea

Nuclear Reactor Transient Analysis via a Quasi‐Static

Kinetics Monte Carlo

Method

10:00 – 10:30

Prof. Farzad

Rahnema

Georgia Institute of

Technology, USA

Development of a Hybrid

Deterministic/Stochastic

Method For 1D Nuclear

Reactor Kinetics

10:30 – 11:00 Dr. Kotaro Sato

NEL, Japan

Confirmation of Shutdown

Cooling Effect

11:00 – 11:30 Coffee Break

ICCMSE 2015


20‐23 March 2015

3

20 March 2015

SESSION: Modeling on the Interface of

Nanotechnology and Biology

CHAIR: Prof. Simcha Srebnik (ROOM 4)

09:00 – 09:30 Dr. Zoe Cournia

Membrane Partitionaing of

Anionic, Ligand‐Coated

Nanoparticles Is

Accompanied by Ligand

Snorkeling, Local

Disordering, and Cholesterol

Depletion

09:30 – 10:00 Einat Shapira

Molecular Dynamics

Simulations of

Intramembrane Cavitation in

Lipid Bilayers

10:00 – 10:30 Prof. Lev Sarkisov

Computational Structure

Characterization Tools for

the Era of Material

Informatics

10:30 – 11:00 Prof. Simcha

Srebnik

Sugar stereochemistry

effects on water structure

and protein stabil ity


ICCMSE 2015


20‐23 March 2015

4

20 March 2015

SESSION: Nonlinear Optics and

Lasing in Complex Media‐I

CHAIR: Makris (ROOM 5)

09:00 – 09:30 Maria Kafesaki THz polarization control with

chiral metamaterials

09:30 – 10:00 Stelios Tzortzakis Strong THz fields and

Nonlinear effects

10:00 – 10:30 Maria Kandyla

Tunable femtosecond‐pulsed

plasmonic nanotweezers

based on laser‐fabricated

substrates

10:30 – 11:00 Christos Riziotis

Study and optimization of

tapered plasmonic

waveguides for l ight

nanofocusing


ICCMSE 2015


20‐23 March 2015

5

20 March 2015

SESSION: MS Numerical and experimental analysis of

masonry structures

CHAIR: Gabriele Milani,Giampaolo Rosati, Roberto Fedele (ROOM 6)

09:10 – 09:35 Gabriele Milani,

Marco Valente

FE failure analysis of

masonry towers: pushover

vs non‐ l inear dynamic

analyses

09:35 – 10:00 Agustin Orduna,

Gustavo Ayala

Non‐ l inear Dynamic Analysis

of Ancient Masonry

Structures by 3D Rigid Block

Models

10:00 – 10:25

Maria Letizia Raffa,

Frederic Lebon,

Raffaella Rizzoni

A non l inear interface model

applied to mansonry

structures

10:25 – 10:50

Amir Hosein

Salmanpour,

Nebojša Mojsilović

Simulation of Boundary

Conditions for Testing of

Masonry Shear Walls


ICCMSE 2015


20‐23 March 2015

6

20 March 2015

SESSION: Advances in Computational Methods of

Nuclear Engineering


11:30 – 12:00 Dr. Shinya Kosaka

MHI, Japan

Recent Improvements of

Reactor Physics Codes in

MHI

12:00 – 12:30

Prof.Toshikazu

Takeda

University of Fukui

Japan

Detailed Calculations of

Minor Actinide

Transmutation in A Fast

Reactor

12:30 – 13:00 Dr. Ohki Shigeo

JAEA, Japan

Actinide Management with

Commercial Fast Reactors

13:00 – 13:30 Dr. Koji Fujimur

Hitachi, Ltd., Japan

Fast Reactor Core Concepts

to Improve Transmutation

Efficiency

Lunch Break

ICCMSE 2015


20‐23 March 2015

7

20 March 2015


Lasing in Complex Media‐II


11:30 – 12:00 Simos Tsintzos

Hybrid organic inorganic

strongly coupled

microcavities

12:00 – 12:30 Georgios

Kakarantzas

Hybrid photonic crystal

fibres and functionalized

micro‐nano‐fibres for

nonlinear optics: The role of

new materials

12:30 – 13:00 Manas Kulkarni

Dynamics of a driven

quantum gas: Non‐

hermiticity, pseudo‐spectra

and phase transitions

13:00 – 13:30 Georgios Siviloglou Light‐induced Magnetic Fields for Ultracold Atoms in Optical Lattices

Lunch Break

ICCMSE 2015


20‐23 March 2015

8

SESSION: MS Numerical and experimental analysis of

masonry structures

CHAIR: Gabriele Milani,Giampaolo Rosati, Roberto Fedele (ROOM 5)

11:40 – 12:05

Elisa Bertolesi,

Gabriele Milani,

Roberto Fedele

Non l inear heterogeneous FE

approach for the analysis of

masonry arches

12:05 – 12:30

Giuseppe

Brandonisio,

Alessandra

Mazziotti, Elena

Mele, Antonello De

Luca

Modal analysis of masonry

churches

12:30 – 12:55

Michela Rossi,

Chiara Calderini,

Gabriele Milani,

Sergio Lagomarsino

Numerical and experimental

analysis of an in‐scale

masonry cross‐vault

prototype up to failure

12:55 – 13:20

Roberta Fonti,

Rainer Barthel,

Antonio Formisano,

Antonio Borri,

Michele Candela

Rubble masonry response

under cyclic actions: the

experience of L’Aquila city

(Italy)

Lunch Break

ICCMSE 2015


20‐23 March 2015

9

20 March 2015


(2)Organic Materials and Organometal

CHAIR: Manabu Sugimoto (ROOM 1)

14:30–15:00

Soh Kushida,

Daniel Braam,

Axel Lorke,

Yohei Yamamoto

Whispering Gallery Mode

Photoemission from Self‐

Assembled Poly‐para‐

phenylenevinylene

Microspheres

15:00–15:30 Hirotoshi Mori,

Mie Tanaka

A quantum chemical study

on electronic structures of

phosphorescent planar Pt(II)

complexes and their

assemblies

15:30–16:00

Velimir Meded,

Pascal Friederich,

Franz Symalla,

Tobias Neumann,

Denis Danilov,

Wolfgang Wenzel

A Self‐consistent First‐

principle Based Approach to

Modea Carrier Mobility in

Organic Materials

16:00–16:30

Lysogorskiy

Yury V.,

Aminova R. M.,

Tayurskii D.A.

On the reactions of

cyclohexyl phenyl sulfide

with water by means of

density functional theory


ICCMSE 2015


20‐23 March 2015

10

20 March 2015


(3)Biological System

CHAIR: Masataka Nagaoka

(ROOM 2)

14:30–15:00

G. Patargias,

Plato Magriotis,

Maria Panagiotou,

B. Hetrick, J. Han,

M. Montgomery,

A. Baggett, Min

Suk Han, Adam C.

Glass, Shih‐Yuan

Liu, Brad Nolen,

Zoe Cournia

Mechanistic and

inhibition studies of the

Arp2/3 complex using

free energy

calculations.

15:00–15:30 Bjørn Olav

Brandsdal

Evolutionary tuning of

protein surface softness

optimizes the activation

enthalpy‐entropy balance

15:30–16:00 Hisashi Okumura

Nonequilibrium and

Generalized‐Ensemble

Molecular Dynamics

Simulations for Amyloid

Fibril

16:00–16:30

Masako Takasu,

Hiromu Sugiyama,

Yosuke Hirata,

Hironao Yamada,

Takeshi

Miyakawa,

Ryota Morikawa

Molecular Dynamics

Simulation of Coarse

Grained Models

of Gel and Proteins


ICCMSE 2015


20‐23 March 2015

11

20 March 2015

SESSION: Advances in Computational Methods of Nuclear

Engineering


15:00 – 15:30 Akihiro Uchibori,

JAEA, Japan

Development of a Multiphysics

Analysis System for

Sodium‐water Reaction Phenomena

in Steam Generators of Sodium‐

cooled Fast Reactors

15:30 – 16:00 Hiroyuki Ohshima,

JAEA, Japan

Development of Numerical

Simulation System for Thermal‐

hydraulic Analysis

in Fuel Assembly of Sodium‐cooled

Fast Reactor

ICCMSE 2015


20‐23 March 2015

12

20 March 2015

SESSION: The II‐Symposium on Photophysics of Electron

and Proton Transfer; Proton Coupled Electron Transfer in

Organic Dyes and Biological Systems

CHAIR: Prof. Anna Szemik‐Hojniak (ROOM 5)

15:00 – 15:30

Huan‐Wei Tseng, Jun‐Qi Liu, Chimin Chao, Kuan‐

Miao Liu, Yi‐An Chen, Chi ‐Lin Chen, Tzu‐Chieh Lin,

Cheng‐ Hsien Hung, Yen‐Lin Chou, Ta‐Chun Lin, Tian‐Lin Wang, and Pi‐Tai Chou‐ NTU Taipei, Taiwan

Harnessing Excited‐State

Intramolecular Proton Transfer

Reactions

15:30 – 16:00

Oliver Wenger‐

Univ.Basel,

Switzerland

Photoinduced Electron and

Proton Transfer with Metal

Complexes and Organic

Molecules

16:00 – 16:30

Natalya Belyaeva‐ The

Biological Faculty,

Moscow State

University, Russia

The photosystem I I electron

transfer and the coupled

protolytic stages modelled

with the fluorescence yield

transients monitored after the

10 ns flash application on

leave's or on thermophylic

alga.

16:30 – 17:00

Marek Sikorski , AMU

(Chemistry)

Poznan,Poland

Catalytic type of excited state

proton transfer in allo‐ and

deazaalloxazines. Experimental

and theoretical approach.


ICCMSE 2015


20‐23 March 2015

13

20 March 2015


Lasing in Complex Media‐III


15:00 – 15:30 Yiannis Kominis

On the role of symmetry of

complex potentials on

soliton dynamics

15:30 – 16:00 Fotios Diakonos Invariants of broken discrete

symmetries

16:00 – 16:30 Panayiotis

Kalozoumis

Local symmetries, invariants and transmission properties in optical scattering systems

16:30 – 17:00 Konstantinos Makris Singular amplification in

non‐normal photonics


ICCMSE 2015


20‐23 March 2015

14

20 March 2015

SESSION: The 2nd ICCMSE Symp. On Math. Fluct.

Theoret. Issues and Kron. Pow. Series in Quan. Dyn.

Probs. (I)

CHAIR: Metin Demiralp (ROOM 7)

15:00 – 15:30 Metin Demiralp

Basics of Kronecker Pow.

Series and Math.

Fluctuation Theory

(Lecture Talk)

15:30 – 16:00 Berfin Kalay and

Metin Demiralp

An Algeb. Func. Oper.

Expect. Val. Based Eigenstate

Determs. For Quan. Systems

with 1 Deg. of Frdm.

16:00 – 16:30 Semra Bayat and

Metin Demiralp

Major. Recur. to Deter.

Eigenstate Bounds of a

Symm. Exponen. Quantum

Anharmonic Oscilator

16:30 – 17:00 N. Abdülbaki

Baykara

Algeb. Func. Oper. Expec.

Val. Based Quan. Eigenstate

Determ: A Case of Twist. or

Bent Hamil., or, Spat. Univ.

Sys. . . .


ICCMSE 2015


20‐23 March 2015

15

20 March 2015

SESSION: General Session I

CHAIR: N.K. Sharma (ROOM 8)

15:00 – 15:30

Vladimir J. Alarcon,

Hernán Alcayaga,

and Enrique Álvarez

Hydrological Modeling of an

Ungauged Watershed in

Southern Andes

15:30 – 16:00 JingjieYeo, Yuan Cheng, Weifeng Li, and Yong‐

Wei Zhang

Molecular Dynamics Modelling Of EGCG Clusters OnCeramide

Bilayers

16:00 – 16:30 Soojung Lee

A Genetic Algorithm Approach to Improve Similarity

Measures for Collaborative Filtering

16:30 – 17:00

N. K. Sharma, M. K.

Yadav, Mohd

Ashqueen, D. K.

Sehgal and R. K.

Pandey

Determination of Elastic

Modulus of Cortical Bone

Using Small Punch Testing

and Inverse Finite Element

Method

ICCMSE 2015


20‐23 March 2015

16

20 March 2015 SESSION: HIGHLIGHTED INVITED SPEAKER

CHAIR: Paul Mezey (ROOM 1)

17:30 – 18:30 A. Boucouvalas

Designing monomode optical

fibres for high power delivery applications

20 March 2015


(4)Battery Materials

CHAIR: Hirotoshi Mori (ROOM 1)

18:30–19:00

Zdeněk Havlas,

Jin Wen,

Josef Michl

Singlet Fission: Towards Efficient

Solar Cells

19:00–19:30 Hiroshi Ushiyama

Theoretical Studies on Membranes

and Non‐Platinum Catalysts for

Polymer Electrolyte

Fuel Cells

19:30–20:00

Yoong‐Kee Choe,

Neil J. Henson,

Yu Seung Kim

Chemical Degradation Mechanisms

of Membranes for Alkaline

Membrane

Fuel Cells

20:00–20:30 Yutaka Imamura Theoretical Investigation on Dye

Sensitizer Solar Cell:

Spin‐forbidden Transition

ICCMSE 2015


20‐23 March 2015

17

20 March 2015


(5)Theoretical Chemsitry I

CHAIR: Hiromi Nakai (ROOM 2)

18:30–19:00 Thomas Bondo

Pedersen

On the Pair Atomic Resolution of the

Identity Approximation

19:00–19:30 Simen Sommerfelt

Reine

Fast orbital‐dependent exchange

using the auxiliary density matrix

method

19:30–20:00 Ryoichi Fukuda,

Masahiro Ehara

Electronic Excitation of Molecules in

Solution Calculated Using the

Symmetry‐Adapted Cluster–

Configuration Interaction Method in

the Polarizable Continuum Model

20:00–20:30 Jeppe Olsen TBA

(To be announced)

20 March 2015

SESSION: 14 Advanced Statistical Multivariate Methods in Medical,

Biological and Laser‐Matter Interaction Physics

CHAIR: Prof. Shaul Mordechai (ROOM 3)

18:30 – 19:00 Dr. A. Salman

Application of multivariate analysis in

vibrational spectroscopy classifications

of biological systems

19:00 – 19:30

Dr. Gennady A.

Koganov and

Prof. Reuben Shuker

Monte Carlo Simulations in Laser

Physics

19:30 – 20:00

Prof. Shlomo Mark

and Prof. Shaul

Mordechai

Maintainability approach and Optimization Efficiency in MC package for simulation of Evanescent Wave Spectroscopy Fiber‐Optic

Probe

ICCMSE 2015


20‐23 March 2015

18

20 March 2015

SESSION: The II‐Symposium on Photophysics of

Electron and Proton Transfer; Proton Coupled

Electron Transfer in Organic Dyes and Biological

Systems

CHAIR: Prof. Anna Szemik‐Hojniak (ROOM 4)

18:30 – 19:00

Miriam Bowring‐ Yale

University (Chemistry), USA

Unimolecular

model to probe

multiple‐site

concerted proton

electron transfer

19:00 – 19:30

Jerzy Karpiuk‐ Inst. Physics.

Pol. Acad. Sci. Warsaw,

Poland

Intramolecular

electron transfer

across tetrahedral

atom bridge:

structure and spin

dynamics effects

19:30 – 20:00

‐ Anna Szemik‐Hojniak‐Faculty

of Chemistry, Univ.Wroclaw,

Poland,

I . Deperasińska, K.Oberda, Y.

Erez, D. Huppert and Y.P.

Nizhnik.

Hydrogen bond

assisted charge

transfer process in

styryl derivatives

in alcohols;

Experiment and

Theoretical

Calculations

ICCMSE 2015


20‐23 March 2015

19

20 March 2015

SESSION: General Session II

CHAIR: A. Boucouvalas (ROOM 5)

18:30 – 19:00

E. Georgantzos C.

Papageorgiou and

A. C. Boucouvalas

Transmission Line Model for

Propagation in Elliptical Core

Optical Fibers

19:00 – 19:30 Stanislava Šimberová_

and Tomáš Suk Automated detection of meteors in observed image sequence

19:30 – 20:00 Ryuma Matsushita,

Junichi Takeno Development of a Self‐Evolving

Conscious System

END OF THE 1ST DAY

ICCMSE 2015


20‐23 March 2015

20

21 March 2015


(6)Honorary, Keynote and Highlight Invited Lectures


8:50– 9:50 Honorary Lecture

Josef Paldus

SYMMETRY: The interplay of

math and science and

strongly correlated systems

9:50 – 10:20 Paul‐Antoine

Hervieux

Modelling of the

fragmentation of molecules

and atomic clusters

induced by coll ision with

l ight and heavy projectiles:

recent progress


10:40– 11:20

Keynote Lecture

Per E. M.

Siegbahn

Recent f indings concerning

the mechanism for water

oxidation in Photosystem I I .

11:20 – 11:50 Pavel Hobza The σ‐hole binding: quantum

mechanical approach

11:50– 12:20 Masataka

Nagaoka

Computational Molecular

Technology towards

Macroscopic Chemical

Phenomena ‐Molecular

Control of Complex Chemical

Reactions, Stereospecificity

and Aggregate Structures‐

12:20 – 13:30 Lunch Break

ICCMSE 2015


20‐23 March 2015

21

21 March 2015

SESSION: 1st Session on Clusters: From Trimers to

Nanoparticles

CHAIR: Dennis Salahub (ROOM 2)

09:00 – 09:30 Hartke, Bernd The big challenge of big

clusters

09:30 – 10:00 Calvo, Florent

Sodium impurities in helium

clusters: structure,

equil ibrium and submersion

kinetics

10:00 – 10:30 Garzon, Ignacio

Vibrational and Low‐

Temperature Thermal

Properties of Metal

Nanoparticles


ICCMSE 2015


20‐23 March 2015

22

21 March 2015

SESSION: Methods and results of image recognitions

in data analysis of fundamental particle physics

experiments

CHAIR: Nikolai STARKOV (ROOM 3)

09:00 – 09:30 N.Starkov

Software peculiarities for

pattern recognition in track

detector

09:30 – 10:00 V.Tioukov

High speed automated

microtomography og nuclear

emulsions: from neutrinos to

volcanoes

10:00 – 10:30 N.Konovalova

Search for super‐heavy

elements in galactic cosmic

ray

10:30 – 11:00 T.Shchedrina

First experiments

of muon radiography in

Russia with using emulsion

track detectors


ICCMSE 2015


20‐23 March 2015

23

21 March 2015

SESSION: 33 Ligand Binding to Proteins – Exploring Modeling and

Computational Tools to Get Better Results in Human and

Ecosystems Health

CHAIR: Dilson Silva and Sotiris Missailidis (ROOM 4)

09:00 – 09:30 Prof. Dilson Silva

Drug bind to Proteins ‐ why

modeling?

09:30 – 10:00 Dr. Viviane Fragoso

Interaction of sulpiride and serum

albumin: Modeling from

spectrofluorimetric data.

10:00 – 10:30 Janaina Dantas

Morphological biomarkers in

Prochilodus l ineatus (Pisces,

Prochilodontidae) for

Environmental Impact Assessment

in the Region of the Baixada

Maranhense, Brazil.

10:30 – 11:00 Dr. Sotiris Missail idis

Preliminary selection and

evaluation of the binding of

aptamers against a Hantavirus

antigen using fluorescence

spectroscopy and modeling.

11:00 – 11:30

Coffee Break

ICCMSE 2015


20‐23 March 2015

24

21 March 2015

SESSION: Fluid Dynamics 1

CHAIR: Dr. R.M. Woolley (ROOM 5)

09:00 – 09:30

A. I . Bosioc, S.

Muntean, R. F.

Susan‐Resiga, I .

Borbáth, L. Vékás

Numerical Analysis of the

Temperature Field in A

Magneto‐Rheological Brake

09:30 – 10:00

Constantin TANASA,

Romeo SUSAN‐

RESIGA, Sebastian

MUNTEAN,

Adrian STUPARU,

Alin BOSIOC and

Tiberiu CIOCAN

Numerical Assessment of a

Novel Concept for Mitigating

the Unsteady Pressure

Pulsations Associated to

Decelerating Swirling Flow

with Precessing Helical

Vortex

10:00 – 10:30

Christopher J.

Wareing, Michael

Fairweather, Robert

M. Woolley,

and S.A.E.G. Falle

Comparison of Numerical

Predictions with CO2

Pipeline Release Datasets of

Relevance to Carbon Capture

and Storage Applications

10:30 – 11:00 Alin Anton and

Sebastian Muntean

A method for data handling

numerical results in parallel

Open FOAM simulations


ICCMSE 2015


20‐23 March 2015

25

21 March 2015

SESSION: General Session III

CHAIR: Mariusz Grabda (ROOM 6)

09:00 – 09:30

Mariusz Grabda,

Sylwia Oleszek,

Mrutyunjay

Panigrahi, Dmytro

Kozak, Etsuro

Shibata, Takashi

Nakamura

Predictive Model for Ionic

Liquid Extraction Solvents

for Rare Earth Elements

09:30 – 10:00

Merve Ermiş, Nihal Eratlı and Mehmet H.

Omurtag

The Influence of the Rotary Inertia on the Dynamic Behavior of Viscoelastic Non‐cylindrical

Helicoidal Bars

10:00 – 10:30 O. Fatih Yalcin

Truck Loading Positions for Maximum Live Load Girder Moment in Skewed Integral

Bridges

10:30 – 11:00

James Shepherd, Michael Fairweather, Bruce C. Hanson, and

Peter J. Heggs

A Two‐Dimensional, Finite‐

Difference Model of the

Oxidation of a Uranium

Carbide Fuel Pellet

ICCMSE 2015


20‐23 March 2015

26

21 March 2015

SESSION: 2nd Session on Clusters: From Trimers to Nanoparticles

CHAIR: Stefan Goedecker (ROOM 2)

11:30 – 12:00 Johnston, Roy

Combining theory and experiment

to determine the structures of

sub‐nanometre metal clusters

12:00 – 12:30 Grigoryan, Valeri

Size effects of the vibrational and

thermodynamic properties of

silver, copper, and nickel clusters

12:30 – 13:00 Alonso, Julio

Interaction of hydrogen with

palladium clusters deposited on

graphene

Lunch Break

21 March 2015

SESSION: Methods and results of image recognitions in data

analysis of fundamental particle physics experiments

CHAIR: Nikolai STARKOV (ROOM 3)

11:30 – 12:00 M.Vladymyrov GPU applications for data processing

ICCMSE 2015


20‐23 March 2015

27

21 March 2015

SESSION: 33 Ligand Binding to Proteins – Exploring

Modeling and Computational Tools to Get Better

Results in Human and Ecosystems Health

CHAIR: Dilson Silva and Sotiris Missailidis (ROOM 4)

11:30 – 12:00 Eleuza Tenório

Antimicrobial activity of

honey of stingless bees, tiúba

(Melipona fasciculata) and

jandaira (Melipona subnitida)

compared to the strains of

Staphylococcus aureus ,

Escherichia coli and

Pseudomonas aeruginosa.

12:00 – 12:30 Ticianne Andrade

Oxidative Stress Enzyme and

Histopathological Lesions in

Colossoma macropomum

(Pisces, Ariidae) for

Environmental Impact

Assessment.

12:30 – 13:00 Carla Coura

A Mathematical Model for

Nonlinear Fluorescence

Quenching

ICCMSE 2015


20‐23 March 2015

28

21 March 2015


CHAIR: Dr. Constantin TANASA (ROOM 5)

11:30 – 12:00

R.M. Woolley, M.

Fairweather, C.J.

Wareing, and

S.A.E.G. Falle

Validation of Turbulence

Closures for the RANS

Modelling of Under‐

expanded Fluid Releases

12:00 – 12:30

A.F. Totorean, S.I.

Bernad, A. Bosioc,

I .C. Hudrea, E.S.

Bernad, R.F. Susan‐

Resiga

The Influence of Number of

Turns to Helicity Variations

at the Outlet Sections in

Helical Geometries with

Applications for By‐pass

Graft

12:30 – 13:00 D.O. Njobuenwu and

M. Fairweather

Preferential Concentration

of Inertial Fibres in a

Turbulent Channel Flow

13:00 – 13:30

E.S. Bernad, S.I.

Bernad, A.F.

Totorean, C.I.

Hudrea, A.I. Bosioc

and N. Crainic

Fluid Dynamics in 45 degrees

Arterial By‐pass Model

Lunch Break

ICCMSE 2015


20‐23 March 2015

29

21 March 2015

SESSION: General Session IV

CHAIR: Shintaro Takeuchi (ROOM 6)

11:30 – 12:00

C. Chr.

Koutsoumaris, G. G.

Vogiatzis, D. N.

Theodorou and

G.J.Tsamasphyros

Application of bi‐Helmholtz

Nonlocal Elasticity and

Molecular Simulations to the

Dynamical Response of

Carbon Nanotubes

12:00 – 12:30 Shintaro Takeuchi and

Takeo Kajishima

Numerical study of heat transfer problems in two‐phase flows

involving temperature distributionwithin dispersed solid particles

12:30 – 13:00

AlirezaNikbakht

Shahbazi,

Emadeddin Shirali

Reservoir rule curve

optimization and simulation

models for Dez dam

operation

13:00 – 13:30 Emre Gungor, I lyas

Bedii Ozdemir

Design and Analyses of a

Propeller for Underwater

Vehicles using

Computational Fluid

Dynamics

ICCMSE 2015


20‐23 March 2015

30

21 March 2015


(7) Dynamics

CHAIR: Masako Takasu

(ROOM 1)

13:30 – 14:00 Hajime Torii

Simulations of the THz

Spectrum of Liquid Water

Incorporating the Effects of

Intermolecular Charge Fluxes

through Hydrogen Bonds

14:00 – 14:30 Satoru Iuchi

Development of a model

electronic Hamiltonian for

understanding electronic

relaxation dynamics of

[Fe(bpy)3]2+ through

molecular dynamics

simulations

14:30 – 15:00

Hiroyuki

Teramae,

Yasuko Y. Maruo

Theoretical Study on the

Structures of Ethanolamine

and its Water Complexes

Using the Hamiltonian

Algorithm

15:00 – 15:30

Bing Gu,

Sophya

Garashchuk

Molecular dynamics of large

systems with quantum

corrections for the nuclei

15:30 – 16:00

Nazanin Davari,

Shokouh

Haghdani,

Per‐Olof Åstrand

Frequency‐dependent local

f ield factors in dielectric

l iquids by a polarizable force

f ield and molecular

dynamics simulations


ICCMSE 2015


20‐23 March 2015

31

21 March 2015


(8)Chemical Reaction and Spectroscopy

CHAIR: Atsushi Nakajima

(ROOM 2)

13:30 – 14:00

Vincent ROBERT,

Alex DOMINGO,

Pierre

BRAUNSTEIN,

Andreas

DANOPOULOS,

Kirill MONAKHOV

Molecular Orbitals For

Properties and

Spectroscopies

14:00 – 14:30

Carles Sophie,

Bourgalais J.,

Le Picard S.,

Biennier L.

Chemistry of Nitrile Anions

in the Interstellar Medium:

Focus on the CRESU

Laboratory Apparatus

14:30 – 15:00

Mathias Winkler,

Jarle Harnes,

Mahmoud

Abu‐samha,

Knut J. Børve

The structure of mixed

molecular clusters from

photoelectron spectroscopy

and computational modeling

15:00 – 15:30

Satoshi

Yabushita,

Takahide

Matsuoka,

Tomoya Ikezaki

Theoretical Study of

Quantum Interference

Effects in Photodissociation

Reactions Studied by Spin‐

Orbit CI Calculations

15:30 – 16:00 Masaaki Baba

Exact Agreement of

Rotational Constants

between Ultrahigh‐

resolution Spectroscopy and

Ab Initio Calculation


ICCMSE 2015


20‐23 March 2015

32

21 March 2015

SESSION: 3rd Session on Clusters: From Trimers to

Nanoparticles

CHAIR: Julius Jellinek (ROOM 3)

14:30 – 15:00 Beltran, Marcela

Ab initio and Anion

Photoelectron Study of

AunRhm (n=1‐7, m=1‐2)

Clusters and their Interaction

with Molecular Oxygen

15:00 – 15:30 Salahub, Dennis

Molybdenum carbide

nanoparticles as catalysts for

oil sands upgrading: between

clusters and the bulk

21 March 2015

SESSION: 34 International Symposium on Computational

Modeling in Neurobiology

CHAIR: Celia M. Cortez and Thiago M. Pinto (ROOM 4)

15:00 – 15:30

Thiago Pinto, PhD

Unravelling how bCaMKII controls the direction of plasticity at parallel fibre‐Purkinje cell synapses

15:30 – 16:00 Maril ia Amavel, MSc

(Dilson)

Magnetic and Electric Fields

across Sodium and Potassium

Channels. Effects of Surface

Charges

16:00 – 16:30 Prof. Frederico Cruz

(Celia)

A Simple Model for Electrophoretic Transport of

Charged Particles in Membrane Pore

16:30 – 17:00 Vanessa de Freitas, MSc

(Thiago)

A Model for Reverberating Circuits with Controlled

Feedback

ICCMSE 2015


20‐23 March 2015

33

21 March 2015

SESSION: No 37 – Control methods in Intelligent

Transportation Systems

CHAIR: G. Rigatos (ROOM 5)

15:00 – 15:30

G. Rigatos, P. Siano

and

P. Wira

Nonlinear H‐ infinity

feedback control for

asynchronous motors of

electric trains

15:30 – 16:00 G. Rigatos, P. Siano

and G. Raffo

Target tracking by

distributed autonomous

vessels using the Derivative‐

free nonlinear Kalman Filter

16:00 – 16:30 G. Rigatos and G.

Raffo

Control of AUVs using

differential flatness theory

and the Derivative‐free

nonlinear Kalman Filter

16:30 – 17:00 G. Rigatos and P.

Siano

Flatness‐based adaptive

fuzzy control of autonomous

submarines


ICCMSE 2015


20‐23 March 2015

34

21 March 2015

SESSION: The 2nd ICCMSE Symp. On Math. Fluct. Theoret.

Issues and Kron. Pow. Series in Quan. Dyn. Probs. (II)


15:00 – 15:30 Derya Bodur and

Metin Demiralp

2 Very Specif. Cases for Separate

Node Ascending Derivatives

Expansion (SNADE)

15:30 – 16:00 Burcu Tunga

Separ. Multinode Ascend. Deriv.

Expan. (Demiralp's SMADE): Basis

Polynomials

16:00 – 16:30 Coşar Gözük ırm ız ı

and Metin Demiralp

Probab. Evol. Theory for ODE sets

with 2nd Deg. Multinom. Right

Hand Side Functions:

Implementation

16:30 – 17.00

Melike Ebru K ırk ın

and Coşar

Gözük ırm ız ı

Probab. Evol. Theory for ODE sets

with 2nd Degree Multinomial Right

Hand Side Func: Certain Reduct.

Cases

21 March 2015


CHAIR: Prof. Mike Fairweather (ROOM 7)

15:00 – 15:30

S. I . Bernad, A.F.

Totorean, A.

Bosioc, N. Crainic,

I .C. Hudrea and E. S.

Bernad

Fluid Mechanics in Stented Arterial

Model

15:30 – 16:00

E.S. Bernad, C.I.

Hudrea, S.I. Bernad,

A.F. Totorean and A.

I . Bosioc

Luminal Flow Alteration in Presence

of the Stent

16:00 ‐ 16:30

Mauro De Marchis

On the estimation of the roughness function using a logarithmic scaling of the

Effective Slope

ICCMSE 2015


20‐23 March 2015

35

21 March 2015

SESSION: General Session V

CHAIR: E. Francomano (ROOM 8)

15:00 – 15:30

Guido Ala, Elisa Francomano, Gregory E. Fasshauer, Salvatore

Ganci, Michael J. McCourt and

Salvatore Vitabile

A novel numerical meshless approach for electric potential estimation in transcranial

stimulation

15:30 – 16:00 Guido Ala and Elisa

Francomano

A Brief Overview on the Numerical Behavior of an Implicit Meshless Method and an Outlook to Future

Challenges ‐ POSTER

21 March 2015 SESSION: HIGHLIGHTED INVITED SPEAKER

CHAIR: Taku Onishi (ROOM 1)

17:30 – 18:30 Paul G. Mezey

Decomposition and Fragmentation Principles in Computational Chemistry

ICCMSE 2015


20‐23 March 2015

36

21 March 2015


(9) Metal Compounds and Chemoinformaics

CHAIR: Hiroshi Ushiyama

(ROOM 1)

18:30–19:00 Manabu

Sugimoto

Combined Use of Computational

Chemistry and Chemoinformatics

Methods For Chemical Discovery

19:00–19:30 Peter Fristrup

Synergy between experimental and

theoretical methods in the

exploration of homogeneous

transition metal catalysis

19:30–20:00

Nathalie Guihéry,

Renaud Ruamps,

R. Maurice,

C. de Graaf

Synergy and Destructive

Interferences between Local

Anisotropies in Binuclear Complexes

20:00–20:30

Tilmann

Bodenstein,

Karin Fink

Ab initio calculations on the

magnetic properties of transition

metal complexes

ICCMSE 2015


20‐23 March 2015

37

21 March 2015


(10) Chemical Reaction and Photochemistry

CHAIR: Satoshi Yabushita

(ROOM 2)

18:30–19:00

King‐Chuen Lin,

Po‐Yu Tsai,

Meng‐Hsuan

Chao,

Toshio Kasai,

Andrea Lombardi,

Federico

Palazzetti,

Vincenzo

Aquilant

Photodissociation Dynamics

of Methyl Formate:

Molecular Fragmentation via

Triple Fragmentation,

Transition State and

Roaming Pathways

19:00–19:30

Ryuji Itakura,

Mizuho Fushitani,

Akiyoshi

Hishikawa,

Tokuei Sako

Correlation between

Photoeletron and Photoion

in Ultrafast Multichannel

Photoionization of Ar

19:30–20:00

Yuika Saito,

Toshihiro Mino,

Prabhat Verma

Tip‐Enhanced Raman

Spectroscopy and Near‐field

Polarization

20:00–20:30

Mizuho Fushitani,

C.–M. Tseng,

A. Matsuda,

Akiyoshi

Hishikawa

Ion‐Coincidence Momentum

Imaging of Three‐Body

Coulomb Explosion of

Formaldehyde in Ultrashort

Intense Laser Fields

ICCMSE 2015


20‐23 March 2015

38

21 March 2015

SESSION: 4th Session on Clusters: From Trimers to

Nanoparticles

CHAIR: Bernd Hartke (ROOM 3)

18:30–19:00 Koster, Andreas Electronic sub‐shell

Closing in Metal Clusters

19:00–19:30 Jena, Puru

Superhalogens ‐ A bridge

between Complex Metal

Hydrides and Li‐ ion

Batteries

19:30–20:00 Thakkar, Ajit Hydrogen‐bonded clusters:

Recent progress

19:30 Cluster symposium dinner

ICCMSE 2015


20‐23 March 2015

39

21 March 2015

SESSION: Design and Analysis of Control Systems (DACS)

CHAIR: dr. Remigiusz Wisniewski, prof. Alexander Barkalov (ROOM 4)

18:30 – 19:00 Petr Fišer

Jan Schmidt

Introduction to Lethal

Circuit Transformations

19:00 – 19:30

Piotr Matyasik

Marcin Szpyrka

Micha ł Wypych

Generation of Java Code

from Alvis Model

19:30 – 20:00

Micha ł Wypych

Marcin Szpyrka

Piotr Matyasik

Extension of Alvis Compiler

front‐‐end

20:00 – 20:30

Remigiusz

Wisniewski Łukasz

Stefanowicz Monika

Wiśniewska Daniel

Kur

Exact Cover of States in the

Discrete State‐Space System

20:30 – 21:00

Jerzy Biernacki

Agnieszka Biernacka

Marcin Szpyrka

Action‐based verification of

RTCP‐nets with CADP

21:00 – 21:30

Agnieszka Biernacka

Jerzy Biernacki

Marcin Szpyrka

State‐based verification of

RTCP‐nets with nuXmv

21:30 – 22:00

Alexander Barkalov

Larisa Titarenko

Kamil Mielcarek

Wojciech Zając

Designing EMB‐based Mealy

FSM with transformation of

collections of output

functions

22:00 – 22:30

Ma łgorzata

Ko łopieńczyk

Alexander Barkalov,

Larysa Titarenko

Synthesis of EMB ‐ based

Moore FSM with splitting set

of logical conditions

ICCMSE 2015


20‐23 March 2015

40

21 March 2015

SESSION: 34 International Symposium on Computational

Modeling in Neurobiology

CHAIR: Celia M. Cortez and Thiago M. Pinto (ROOM 5)

18:30–19:00 Prof. Celia Cortez

Applying backpropagation

neural network in the control

of medullary reflex pattern

19:00–19:30 Prof. Dilson Silva

Measuring the Electric Heart Activity through 16 Bit Audio Card Monitored by the Goldwavetm

Software

21 March 2015

SESSION: No 37 – Control methods in Intelligent Transportation

Systems

CHAIR: G. Rigatos (ROOM 6)

18:30–19:00 G. Rigatos and P.

Siano

Highway traffic estimation of

improved precision using the

Derivative‐free nonlinear Kalman

Filter

19:00–19:30 G. Rigatos and P.

Siano

Validation of the Fuzzy Kalman

Filter for ship tracking applications

ICCMSE 2015


20‐23 March 2015

41

21 March 2015

SESSION: The 2nd ICCMSE Symp. On Math. Fluct.

Theoret. Issues and Kron. Pow. Series in Quan. Dyn.

Probs. (III)


18:30 – 19:00 Müge Balkaya

The Effects of Tunnel

Horizon. Distance on the

Vertical Deforms. of an

Adjac. Building.

19:00 – 19:30 Süha Tuna and

Metin Demiralp

Bivar. Enhan. Multiv. Prods.

Repres. (EMPR) at 0 Vol. Lim.

Via Geom. Decomposition

19:30 – 20:00 Evrim Korkmaz Özay

and Metin Demiralp

Combined Small Scale Enhan.

Multiv. Prod. Repres.

(CSSEMPR) for

Image Reconst.

20:00 – 20:30 Ayla Okan and

Metin Demiralp

Arrowheading Enhan. Multiv.

Prods. Repres. for a Kernel

(AEMPRK)

in a Taylor Ser. Exp.

20:30 – 21:00 Zeynep Gündoğar

and Metin Demiralp

Formul. of Tridiagonal

Folmat Enhan. Multiv. Prods.

Representation (TFEMPR)

21:00 – 21:30 Gizem Özdemir and

Metin Demiralp

Arrowheaded Enhan. Multiv.

Prods. Rep. for Mats.

(AEMPRM):

Specif. Focus. on Inf. Mats.

and Conv. . . .

ICCMSE 2015


20‐23 March 2015

42

21 March 2015

SESSION: General Session VI

CHAIR: Dennis R. Salahub (ROOM 8)

18:30–19:00 Xingchen Liu and Dennis

R. Salahub

Molybdenum Carbide Nanoparticles as Catalysts for Oil Sands Upgrading: Dynamics and

Free‐energy Profiles

19:00–19:30 Grigorios Megariotis, Orestis G. Ziogos and Doros N. Theodorou

Multiscale Simulations of Hexa‐peri‐hexabenzocoronene and Hexa‐n‐dodecyl‐hexa‐peri‐

hexabenzocoronene

19:30–20:00 Hiroki Fukuoka,

Shintaro Takeuchi and Takeo Kajishima

Interaction between Fluid and Flexible Membrane

Structures by a New Fixed‐Grid Direct Forcing Method

20:00–20:30

Ahmed Hashim

Dielectric Properties of (PVA‐ PAA‐

ZrO2) Nancomposites

20:30–21:00

Young HoDo,JinHee

Jang,SangYul Ha

and KiTae Kim

Experimental and Numerical Investigation of Deformation Behavior of Aluminum Multi‐crystals during Simple Shear

ICCMSE 2015


20‐23 March 2015

43

21 March 2015


(11)Night Lecture I

CHAIR: Ryoichi Fukuda

(ROOM 1)

20:30–21:00

Eunji Sim,

Min‐Cheol Kim,

Kieron Burke

Dissociation Curves of

Diatomic Molecules: A DC‐

DFT Study

21:00–21:20

Kenichi Koizumi,

Katsuyuki

Nobusada,

Mauro Boero

Theoretical design of a novel

copper doped gold cluster

supported on graphene

util izing ab initio molecular

dynamics simulations

21:20–21:40 Yu‐ya Ohnishi,

Seiichiro Ten‐no

Accurate Calculation of

Ionization Potential by

Explicitly Correlated Quasi‐

particle Energy

21:40–22:00 Hirokazu

Kobayashi

Correlation between inter‐

spin interaction and

molecular dynamics of

organic radicals in organic

1D nanochannels

ICCMSE 2015


20‐23 March 2015

44

21 March 2015


(12)Night Lecture II

CHAIR: Hiroyuki Teramae

(ROOM 2)

20:30–21:00 Masanori

Tachikawa

Positron‐attachment to

small molecules: Vibrational

enhancement of positron

affinities with configuration

interaction level of multi‐

component molecular orbital

approach

21:00–21:20 Daisuke

Yokogawa

Theoretical study of

chemical reactions in

solution

21:20–21:40

Taro Udagawa,

Takao Tsuneda,

Masanori

Tachikawa

Development of Colle‐

Salvetti type electron‐

nucleus correlation

functional for MC_DFT

Short Oral Presentation for Poster

(without question)

21:40–21:45

Toru Nakayama,

Taro Sakuraba,

Yohei Yamamoto

Self‐Assembly and

Adsorption Properties of

Fmoc‐Substituted Short

Peptide bearing Charged

Side Chains

21:45–21:50 Martin Werner,

Ricardo Mata

FJK ‐ A Cap‐free Fragment

Approach with Embedding

Fock Potentials

ICCMSE 2015


20‐23 March 2015

45

Posters

(Special Session Design and Analysis of Control Systems)

Jacek Bieganowski, Alexander

Barkalov, Larysa Titarenko,

Wojciech Zając

Code sharing in FPGA‐based Moore

FSMs

Remigiusz Wisniewski, Iwona

Grobelna, Micha ł Grobelny,

Monika Wiśniewska

Design and Verification of Distributed

Logic Controllers with Application of

Petri Nets

Iwona Grobelna,

Micha ł Grobelny

UML Activity Diagrams in

Requirements Specification of Logic

Controllers

Łukasz Stefanowicz,

Piotr Mróz

State Machine components selection

based on minimal transversals

Micha ł Grobelna,

Iwona Grobelna

UML Activity Diagram Swimlanes in

Logic Controller Design

Andrei Karatkevich,

Remigiusz Wisniewski

Relation Between SM‐Covers and SM‐

Decompositions of Petri Nets

Alexander Barkalov, Larysa

Titarenko, Grzegorz Bazyd ło,

Marek Węgrzyn

Design of FPGA‐Based Moore FSM

with Two Sources of State Codes

Adam Opara, Dariusz Kania

Logic synthesis strategy based on BDD

decomposition and PAL‐oriented

optimization

Dariusz Kania, Marcin Kubica Technology mapping based on

modified graph of outputs

ICCMSE 2015


20‐23 March 2015

46

Posters

(Special Session Symposium on Advances in Computational

Bioengineering)

Bayod, J., Bea, J.A. R. Becerro

de Bengoa Vallejo, M.E. Losa

Iglesias and Doblare, M

On the prevention of implant rupture

after proximal interphalangeal joint

arthrodesis of Claw Hammertoe

Deformity. A Finite Element Analysis.

Noureddine AZZAM, Salim

BOUKEBBAB, Julien CHAVES‐

JACOB and Jean‐Marc LINARES

A Model Iterative of Inspection of

Deformable Surfaces: Application on

the Prostheses of Knees

Dalila BELAID

Ali BOUCHOUCHA

Modeling of the mechanical behavior

of the human femur

END OF THE 2ND DAY

ICCMSE 2015


20‐23 March 2015

47

22 March 2015


(13)Keynote and Highlight Invited Lectures


8:50– 9:30

Keynote Lecture

Robert A.

Evarestov

TBA

(To be announced)

9:30–10:00 Hiromi Nakai Efficient Two‐Component

Relativistic Method

for Large Systems

10:00–10:30

Tsuyoshi Kato,

Yoshihiro Ide,

Kaoru

Yamanouchi

Molecular wave function and

effective adiabatic potentials

calculated by extended multi‐

configuration time‐dependent

Hartree‐Fock method


10:50–11:20

Toshio Kasai,

Dock‐Chil Che,

Po‐Yu Tsai,

King‐Chuen Lin,

Federico

Palazzetti,

Vincenzo

Aquilanti

Stereodynamics: from

Elementary Processes to

Macroscopic Chemical

Reactions

11:20–11:50

Rasmus Faber,

Stephan P. A.

Sauer

Aiming for High Accuracy in the

Calculations of Hyperfine

Interactions

11:50–12:20

Kenji Hori,

Michinori

Sumimoto,

Toshihiro

Murafuji

Quantum Chemistry‐Assisted

Synthesis Route Development

ICCMSE 2015


20‐23 March 2015

48

12:20–12:30 Computational Chemistry (CC)

Symposium

22 March 2015

SESSION: 5th Session on Clusters: From Trimers to

Nanoparticles

CHAIR: Roy Johnston (ROOM 2)

09:00 – 09:30 Kiwi, Miguel

A model for Self‐rolling of

an Aluminosilicate sheet

into a single walled

Imogolite Nanotube

09:30 – 10:00 Jellinek, Julius

Analysis and

Characterization of

Structural and Dynamical

Complexities in Finite

Heterogeneous Systems

10:00 – 10:30 Martinez, Ana

Mixed clusters with

bismuth: size or shape,

what is most important?


ICCMSE 2015


20‐23 March 2015

49

22 March 2015

SESSION: Modeling at the Interface of Nanotechnolgy and

Biology

CHAIR: Prof. Simcha Srebnik (ROOM 3)

9:00 – 9:30 Prof. Yael Mandel‐

Gutreund

A structure based network approach

for identifying protein interactions

9:30 – 10:00 Prof. Mark Rodger

Molecular simulation of nanoscale

organic/inorganic interfaces for

biomineralisation

10:00 – 10:30 Israel Zadok Imprinting of proteins in PAA

hydrogels

22 March 2015

SESSION: 6th Session on Clusters: From Trimers to Nanoparticles

CHAIR: Krzystof Szalewicz (ROOM 2)

11:00 – 11:30 Ramirez, Max A coaxial nanocable composed by

imogolite and carbon nanotubes

11:30 – 12:00 Park, Kyungwha

Environmental effects on

electronic, magnetic, and

transport properties of anisotropic

magnetic molecules

12:00 – 12:30 Calaminici, PatriziaTransition State Search of Finite

Systems

Lunch Break

ICCMSE 2015


20‐23 March 2015

50

22 March 2015

SESSION: Developments and Technologies in the domain of

Intelligent Energy Buildings

CHAIR: Prof. S. Kaplanis (ROOM 4)

09:00 – 09:30

Anh Tuan Phan, Guc

Du Ho.

G. Hermann, P. Wira

A new state‐space model for three‐

phase systems for Kalman fi ltering

with application to power quality

estimation

09:30 – 10:00

Thuen Minh Nguyen,

P. Wira

Power grid higher‐order harmonics

estimation with multilayer

Perceptrons

10:00 – 10:30

S. Kaplanis, E.

Kaplani

Advanced Intell igent Energy Buildings

based on RES and nanotechnology

10:30 – 11:00

E. Kaplani, P.

Ntafogiannis, K.

Pappas, N.

Diamantopoulos

Dynamic Load Management and

Optimum Sizing of Stand‐Alone

Hybrid PV/Wind System

22 March 2015

SESSION: 7 ‐COMPUTATIONAL STATISTICAL METHODS

CHAIR: Frederico Caeiro (ROOM 3)

11:00 – 11:30 Ayana Mateus and

Frederico Caeiro

The Difference‐Sign Randomness

Test: A Review

11:30 – 12:00

Miguel Felgueiras,

Rui Santos and João

Paulo Martins

Searching for the corner seismic

moment in worldwide data

12:00 – 12:30

João Paulo Mar ns,

Miguel Felgueiras

and Rui Santos

Three‐Dimensional Array‐Based

Group Testing Algorithms With One‐

Stage

12:30 – 13:00

Frederico Caeiro

and Dora Prata

Gomes

Adaptive Estimation of a Tail Shape

Second Order Parameter: a

Computational Comparative Study

ICCMSE 2015


20‐23 March 2015

51

12:30‐14:00 Lunch Break

14:00–18:00 Central Excursion

20:30– Central Dinner

END OF THE 3RD DAY

ICCMSE 2015


20‐23 March 2015

52

23 March 2015


(14)Advanced Inorganic and Organic Materials

CHAIR: Yohei Yamamoto (ROOM 1)

8:50–9:20 Keon Jae Lee Self‐Powered Flexible

Electronic Systems

9:20–9:50 Atsushi Nakajima

Interplay Between

Experiments And

Calculations For

Organometall ic Clusters And

Caged Clusters

9:50–10:20

Akihito Hashidzume,

Akira Harada

Macromolecular

Recognition: Recognition of

Polymer Side Chains by

Cyclodextrin


ICCMSE 2015


20‐23 March 2015

53

23 March 2015


(15) Theory of Optics and Chemical Reaction

CHAIR: Ryuji Itakura

(ROOM 2)

8:50–9:20

Masataka

Yoshida,

Kaoru

Nakashima,

Yukiyoshi Ohtsuki

Pulse‐Fluence‐Specified

Optimal Control Simulation

with Applications to

Molecular Orientation and

Spin‐ Isomer‐Selective

Molecular Alignment

9:20–9:50 Tomokazu

Yasuike

Raman scattering enhanced

by plasmonic clusters and its

application to single‐

molecule imaging

9:50–10:20

Hiroshi

Teramoto,

Mikito Toda,

Tamiki

Komatsuzaki

Understandings of Chemical

Reaction Dynamics in terms

of Dynamical Systems Theory


ICCMSE 2015


20‐23 March 2015

54

23 March 2015


CHAIR: Shiv Khanna (ROOM 3)

09:00 – 09:30 Spiegelman,

Fernand

Density Functional Tight Binding

approaches to dynamical and

thermal properties of molecular

clusters

09:30 – 10:00 Szalewicz, KrzystofWater clusters: From trimers to

nanoparticles

10:00 – 10:30 Woodley, Scott Predicting or recycling atomic

structures of inorganic clusters?

23 March 2015

SESSION: General Session VII

CHAIR: Alessandro Barbiero (ROOM 4)

09:00 – 09:30

Kotaro SATO, Masato TABUCHI,

Naoki SUGIMURA and Masahiro TATSUMI

Confirmation of Shutdown Cooling Effects

09:30 – 10:00 A. Murat Güler,

Özgür Alt ınok

Performance of automatic scanning

microscope for nuclear emulsion experiments

10:00 – 10:30 Alessandro Barbiero

Simulation of correlated discreteWeibull variables: a proposal and an implementation in the R environment

ICCMSE 2015


20‐23 March 2015

55

23 March 2015

SESSION: General Session VIII

CHAIR: Ch. Tsitouras (ROOM 5)

09:00 – 09:30 Ch. Tsitouras and Ioannis Th. Famelis

Minimax vs Pade approximation of matrix exponential for

Normal and Nonnegative matrices.

09:30 – 10:00

S. N. Papakostas, S.

Tsitmidelis and Ch.

Tsitouras

Evolutionary Generation of 7th order Runge – Kutta – Nyström type methods for solving

( ) ( )4,y f x y=

10:00 – 10:30

Th. Monovasil is, Z.

Kalogiratou and T.E.

Simos

TBA

10:30 – 11:00

Z. Kalogiratou, Th.

Monovasil is and

T.E. Simos

TBA

23 March 2015

SESSION: Computational Chemistry (CC) Symposium (16)

Intermolecular Interaction and Free Energy

CHAIR: Yutaka Imamura (ROOM 1)

10:40–11:10

Axel Wuttke,

Milica Andrejić,

Ricardo A. Mata

Dispersion through the eyes of local

orbital spaces

11:10–11:40 Seiji Tsuzuki

Origin of attraction and

directionality of hydrogen bond and

halogen bond: Analysis by ab initio

MO calculations

11:40–12:00 Toshio Asada EFFICIENT APPROACH TO OBTAIN

FREE ENERGY GRADIENT USING

QM/MM MD SIMULATION

12:00–13:30 Lunch Break

ICCMSE 2015


20‐23 March 2015

56

23 March 2015

SESSION: Computational Chemistry (CC) Symposium (17)

Theoretical Chemistry II

CHAIR: Kenji Hori

(ROOM 2)

10:40–11:10 Naoum C. Bacalis The Need, Benefits, and

Demonstration of a Minimization

Principle for Excited States

11:10–11:40 Alexander V.

Mitin

The Origin of Linear Scaling Fock

Matrix Calculation with Density

Prescreening

11:40–12:10 Thomas

Kjærgaard

The Divide‐Expand‐Consolidate Local

Coupled Cluster Scheme: New

developments

12:10–13:30 Lunch Break

23 March 2015


CHAIR: Andreas Koster (ROOM 3)

11:00 – 11:30 Khanna, Shiv

Cluster assemblies as novel

nanoscale materials with tunable

band gaps and permanent magnets

11:30 – 12:00 Goedecker, Stefan

Exploring and understanding the

potential energy landscape of

clusters

12:00 – 12:30 Springborg,

Michael

Analyzing and determining the

properties of nanoparticles

12:30 – 13:00 Closing

ICCMSE 2015


20‐23 March 2015

57

23 March 2015

SESSION: General Session IX

CHAIR: Vesna Rastija (ROOM 4)

11:00 – 11:30

Tim Slootmaekers, Peter Slaets, Tom Bartsoen, Lieven Malfait and

Maarten Vanierschot

Energy Saving Opportunities of Energy Efficient Air Nozzles

11:30 – 12:00

Vesna Rastija,

MiroslavBajić , Ivana

Stolić , Luka

Krstulović ,Marijana

Jukić , and

LjubicaGlavaš‐

Obrovac

QSAR Analysis of Antitumor

Activities of 3,4‐

Ethylenedioxythiphene Derivatives

23 March 2015

SESSION: General Session IX

CHAIR: Joanna Konopko (ROOM 4)

12:00 – 12:30 Joanna Konopko

Future Evolution of Distributed Systems for Smart Grid – the Challenges and

Opportunities to Using Decentralized Energy System

12:30 – 13:00 Joanna Konopko

A Petri Net Model for Distributed

Energy System

13:00 – 13:30 Joanna Konopko Distributed and Parallel Approach for

Handle and Perform Huge Datasets

13:30 – 14:00 Joanna Konopko Unlocking the Potential of the Smart

Grid

ICCMSE 2015


20‐23 March 2015

58

23 March 2015


(18)Topics in Chemistry I

CHAIR: Seiji Tsuzuki

(ROOM 1)

13:30–13:50

Tomomi

Koshiyama,

Masaaki Ohba

Composite of Liposome and

Metal Complexes: Toward

Creating a New Chemical

Reaction Space

13:50–14:10

Eisuke Ohta,

Takuya Ogaki,

Toru Aoki,

Yukiko Oda,

Yasunori Matsui,

Hiroshi Ikeda

Theoretical Investigation on

Structure and Electronic

Properties of Si‐Bridged π‐

Conjugated Systems

14:10–14:30

Kristin M.

Skjelbred,

Per‐Olof Åstrand,

Jon Andreas

Støvneng,

Stefan Andersson

Surface and Bulk Properties

of Chromium Oxide:

Implications for Reduction

by Methane

14:30–14:50

Yutaka

Nakatsuka,

Takahito

Nakajima

Computational Schemes in

NTChem to Treat Molecular

Systems in External

Environments


ICCMSE 2015


20‐23 March 2015

59

23 March 2015


(19)Topics in Theory and Physics I

CHAIR: Hiroshi Teramoto

(ROOM 2 )

13:30–13:50

Minori Abe,

G. Gopakumar, B.

P. Das, H.

Tatewaki,

D. Mukherjee,

Masahiko Hada

Contribution of Relativistic

Quantum Chemistry to

Electron’s Electric dipole

moment for CP Violation

13:50–14:10 Mikiya Fujii,

Koichi Yamashita

Quantum‐classical

correspondence in steady

states of nonadiabatic

systems

14:10–14:30

Alex Borgoo,

Andy M. Teale,

Trygve Helgaker

Excitation energies from

ensemble DFT

14:30–14:50 Jong‐Won Song,

Kimihiko Hirao

Long‐range Corrected

Density Functional Theory

with Linearly‐Scaled HF

exchange


ICCMSE 2015


20‐23 March 2015

60

23 March 2015


(20)Topics in Chemistry II

CHAIR: Satoru Iuchi

(ROOM 1)

15:10–15:30

Masayoshi

Takayanagi,

Ikuo Kurisaki,

Masataka

Nagaoka

Multiple oxygen entry

pathways in globin proteins

revealed by intrinsic

pathway identification

method

15:30–15:50 Hiroshi Nakano

Solvent Electronic

Polarization Effects on a

Charge Transfer Excitation

Studied by the Mean‐Field

QM/MM Method

15:50–16:10 Maho Nakata

The PubChemQC Project: a

large chemical database

from the first principle

calculations

16:10–16:30 Nada A. Al‐Jallal,

Adel. A. El‐Azhary

Conformational and

Vibrational Analysis of 9‐

crown‐3, 9‐thiacrown‐3 and

9‐azacrown‐3

16:30–16:50 Takayoshi

Ishimoto

Theoretical Study on

Wettabil ity of

Graphene/Water Interface

ICCMSE 2015


20‐23 March 2015

61

23 March 2015


(21)Topics in Theory and Physics II

CHAIR: Tomokazu Yasuike

(ROOM 2)

15:10–15:30 Youhei Yamaji

Condensed‐Matter Ab initio

Approach for Strongly

Correlated Electrons:

Application to A Quantum

Spin Liquid Candidate

15:30–15:50

Terumasa

Tadano,

Shinji Tsuneyuki

First‐principles analysis of

anharmonic nuclear motion

and thermal transport in

thermoelectric materials

15:50–16:10 Kazuya Ishimura Development of Massively

Parallel Quantum Chemistry

Program SMASH

16:10–16:30 Taye Beyene

Demissie

Heavy‐Atom NMR Shielding

and Spin‐Rotation

Constants: Theory versus

Experiment

END OF THE 4TH DAY END OF CONFERENCE

SEE YOU 2016 AT ATHENS

Documents

Preliminary Program of ICCMSE 2015 Program … · · 2015-03-19Nuclear Reactor Transient ... vs non‐linear dynamic ... Molecular Dynamics Simulation of Coarse