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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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
11:00 – 11:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
11:00 – 11:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
11:00 – 11:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
6
20 March 2015
SESSION: Advances in Computational Methods of
Nuclear Engineering
CHAIR: Toshikazu TAKEDA (ROOM 2)
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
7
20 March 2015
SESSION: Nonlinear Optics and
Lasing in Complex Media‐II
CHAIR: Makris (ROOM 4)
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
9
20 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
16:30–16:50 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
10
20 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
16:30–16:50 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
11
20 March 2015
SESSION: Advances in Computational Methods of Nuclear
Engineering
CHAIR: Toshikazu TAKEDA (ROOM 3)
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
Metropolitan Hotel, Athens, Greece,
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.
17:00 – 17:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
13
20 March 2015
SESSION: Nonlinear Optics and
Lasing in Complex Media‐III
CHAIR: Makris (ROOM 6)
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
17:00 – 17:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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. . . .
17:00 – 17:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
17
20 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
20
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(6)Honorary, Keynote and Highlight Invited Lectures
CHAIR: Taku Onishi and Tokuei Sako (ROOM 1)
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
10:20 – 10:40 Coffee Break
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
Metropolitan Hotel, Athens, Greece,
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
10:30 – 11:00 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
11:00 – 11:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
11:00 – 11:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
28
21 March 2015
SESSION: Fluid Dynamics 2
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
30
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
16:00 – 16:20 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
31
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
16:00 – 16:20 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
17:00 – 17:30 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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)
CHAIR: Metin Demiralp (ROOM 6)
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
SESSION: Fluid Dynamics 3
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
36
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
37
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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)
CHAIR: Metin Demiralp (ROOM 7)
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
43
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
44
21 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
47
22 March 2015
SESSION: Computational Chemistry (CC) Symposium
(13)Keynote and Highlight Invited Lectures
CHAIR: Taku Onishi and Tokuei Sako (ROOM 1)
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
10:30–10:50 Coffee Break
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
Metropolitan Hotel, Athens, Greece,
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?
10:30 – 11:00 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
52
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
10:20–10:40 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
53
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
10:20–10:40 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
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23 March 2015
SESSION: 7th Session on Clusters: From Trimers to Nanoparticles
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
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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
Metropolitan Hotel, Athens, Greece,
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
SESSION: 8th Session on Clusters: From Trimers to Nanoparticles
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
Metropolitan Hotel, Athens, Greece,
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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
58
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
14:50–15:10 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
59
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
14:50–15:10 Coffee Break
ICCMSE 2015
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
60
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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
Metropolitan Hotel, Athens, Greece,
20‐23 March 2015
61
23 March 2015
SESSION: Computational Chemistry (CC) Symposium
(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