ICCMSE 2009
Seventh International Conference of Computational Methods in Sciences and Engineering
Sponsors:
ICCMSE 2009
Seventh International Conference of Computational Methods in Sciences and Engineering
Sponsors: |
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SESSIONS AND SYMPOSIA Procedures for the
approval of a proposal for a session-workshop or symposium: If a participant wants to send a paper to a Symposium mentioned below the e-mail addresses of the organizer(s) must be used.
SYMPOSIA WHICH HAVE BEEN APPROVED
Highlighted Symposia Highlighted Symposium in Computational Spectroscopy High precision calculations of molecular energy levels and spectra
Organizers:
Prof. Peter
Schwerdtfeger The calculation of energy levels at a precision of 0.1 mEv or better presents a significant challenge for all but the simplest molecular systems, and it requires advanced numerical methodology. The results of such calculations are necessary in a variety of applications. One area of application is to assist the experimentalist in the search for, and assignment of, irregular spectra such as that of exotic fluxional molecules and of molecules exhibiting extreme breakdown of the Born-Oppenheimer approximation. Other important applications would allow the accurate spectroscopic measurement of the extent of the breakdown of parity and time reversal symmetry, and the positive determination of the temporal variation of fundamental molecular constants such as the ratio of the electron to proton mass.
Special Symposia Special Symposium in Honour of Professor Bernard Kirtman
This symposium is organized in honour of Bernie KIRTMAN, a scientist who has contributed substantially to several domains of theoretical chemistry, encompassing perturbation theory, ro-vibrational Hamiltonians, nonlinear optics of oligomers and other pi-conjugated systems, surface modelling, vibrational hyperpolarizabilities, band structure calculations, and search of better exchange-correlation functionals for treating extended systems in electric fields. The work of Bernie Kirtman has had strong impact on the previous ICCMSE conferences and has been presented at most of those conferences, either by Bernie Kirtman in person or by some of his many collaborators. This symposium will therefore address these different, though intertwined, topics by inviting his collaborators as well as other key scientists in the field.
Organizers
General
information on the Symposium is also available in
Symposium 1 Title: Computational Quantum Chemistry The Symposium is dedicated to the memory of David M.Bishop (1936-2008) Organizers: George Maroulis, Department of Chemistry, University of Patras, GR-26500 Patras, GREECE.
E-mail:
Enquiries and contributions to
maroulis@upatras.gr or
maroulis.george@gmail.com
Description:
Electronic structure and properties of atoms, molecules and clusters. New
theoretical and computational developments.
Symposium 2
Title: Theoretical modeling of group 14 based nanoclusters, nanostructures, and composite materials. Organizers: Prof. Aristides D. Zdetsis, Division of Theoretical and Mathematical Physics, Department of Physics, University of Patras, GR-26500 Patras, Greece, tel.: (+30) 2610 997458, fax: (+30) 2610 997458
E-mail:
Enquiries and contributions to
zdetsis@upatras.gr,
zdetsis@physics.upatras.gr
Scope and Topics: In
addition to carbon and silicon, germanium, tin, and in part lead can form many
functional and important nanostructures, nanocrystals, and nanoclusters, which
can be further functionalized by tailoring suitable key-properties according to
specific needs. Such systems, and in particular hollow structures such as
nanotubes and nanocages, are currently of great interest in science and
technology with applications ranging from optoelectronics to biotechnology. Simple and mixed nanosystems such as silicon, carbon, germanium, silicon-carbon Fullerenes (cages)
nanotubes and nanowires all
the way to organometallic silicon and germanium structures, stannaspherene and
plumbaspherene will be considered and the latest developments will be discussed
and analyzed in this workshop. All theoretical, computational, or even
experimental works related (directly or indirectly) with these topics are
welcome.
Special emphasis will be
placed on calculations and/or approaches which bring up the similarities and
differences between various systems and methods, as well as on unifying
principles and concepts relating these systems to each other and to other
groups. Symposium 3
Title: 7th Symposium on Mathematical Chemistry – Dedicated to Professor Lionello Pogliani on the occasion of his 65th birthday Organizers: Dr. Sonja Nikolic, The Rugjer Boskovic Institute, Zagreb, Croatia.
E-mail:
Enquiries and contributions to sonja@irb.hr Scope and Topics: Graph theory development, studying complexity of molecules and reactions, development of molecular descriptors, development of mathematical invariants of chemical and biological systems, modeling structure-property-activity, advanced chemometrics and cheminformatics algorithms as the tools required by chemical engineers and analytical chemists to explore their data and build predictive models.
Symposium 4
Title: Modeling the climate system: computational and theoretical challenges
Organizers:
Prof. Dr. Valerio Lucarini, Department of Physics, University of Bologna,
Bologna, Italy
E-mail:
Enquiries and contributions to
lucarini@alum.mit.edu Scope and Topics: Whereas ever increasing computer power allows for simulating present and future climate conditions with models of higher and higher complexity, relatively little attention has been paid to defining rigorously robust metrics for models validation. A great leap forward in this direction has recently been the provision of the outputs of a large pool of “standardized” climate model runs in public servers thanks to EU and US projects. On a different perspective, recent theoretical advances have provided new general tools for the rigorous analysis of the dynamics of nonlinear deterministic and stochastic systems. Contributions belonging to the following sub-topics may be especially relevant for opening a discussion on what a “good” climate model actually is.
Symposium 5
Title: Simulation of magnetic properties in strongly correlated systems: from molecular magnets to superconductors
Organizers:
Prof. Francesc Illas, Departament de Química Física & Institut de Quimica
Teorica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès 1,
E-08028 Barcelona - SPAIN, Tel.: +34.93.402.1229, Fax.: +34.93.402.1231
E-mail:
Enquiries and contributions to
francesc.illas@ub.edu Scope and Topics:
This symposium will aim at bringing together computational chemists, computational physicists and methodology developers to discuss the state of the art in the description of magnetic systems with localized magnetic moments from first principles. This includes isolated molecular magnets and their crystals, magnetic oxides, cuprates and the recently discovered family of superconductors based on LaOFeAs. A few key lectures by well known experimental scientists will also contribute to close the gap between theory and experiment. Symposium 6
Title: Advances in Hydrogen Bond Research
Organizers:
Professor Marek J. Wojcik, Jagiellonian University, Poland,
http://www.chemia.uj.edu.pl/~wojcik
E-mail:
Enquiries and contributions to
wojcik@chemia.uj.edu.pl Scope and Topics:
The Symposium will concentrate on
the theory of strong couplings between high and low-frequency vibrations,
Davydov and Fermi resonances in hydrogen-bonded systems. Calculated bandshapes
of IR and Raman spectra of hydrogen-bonded crystals, liquids and gaseous
complexes will be compared with experimental spectra. Spectral analysis by
infrared and Raman methods gives important information about structure and
dynamics of systems with hydrogen bonds, between others about tunnelling
processes, mechanisms of dissipation of energy, etc. Calculations of
multidimensional potentials and dynamics of protons in hydrogen bridges will be
presented. We will present results of theoretical simulations of experimental
tunnelling splittings observed in spectra of hydrogen-bonded systems. Behaviour
of water clusters as basic elements present in nature will be analyzed. Spectra
of large assemblies of water, such as ice clusters and their surface properties
will be simulated by quantum and model calculations. Symposium 7
Title: Natural gas hydrates, a future climate bomb or a valuable source of energy? Opportunities and challenges for the computational physics community
Organizers:
Professor Dr. Bjorn Kvamme, Department of Physics and Technology, University of
Bergen, Allegt. 55, N-5007 Bergen, Norway, Phone: (+47)55580000/(+47)55583310,
Fax (Dept. of Physics) : (+47)55589440, Fax (My office) : (+47)55583380
E-mail:
Enquiries and contributions to
bjorn.kvamme@ift.uib.no,
kvamme.bjorn@bluezone.no Scope and Topics:
A changing climate, with potential 5 degrees increase within the next century, will lead to increasing destabilisation of natural gas hydrates around the world. The physical understanding of these reservoirs in terms of the non-equilibrium states, and different phase transitions which generate new hydrate as well as phase transitions which leads to dissociation requires multi-scale modelling approaches. Molecular dysnamics simulations can provide physical and thermodynamic properties for the individual phases as well as for the interfaces between. These simulations also provide detailed information on a limited scale but the simulations have to be linked to other conepts which are able to simulate dynamics of simultaenous and competing phase transitions on levels up to micro-scale. Examples of this type of approach is illustrated through the use of Phase Field Theory. The different levels in the modelling is discussed in detail and a final example on conversion of methane hydrate over to carbon dioxide hydrate is compared to fundamental experimental data.
Symposium 8
Title: Computational Water Resources
Organizers:
Vladimir J. Alarcon, Ph.D., P.E., Assistant Research Professor, GeoSystems
Research Institute, Mississippi State University, Box 9627, Mississippi State,
MS 39762, Phone: 662-325-7704, Fax: 662-325-7692
E-mail:
Enquiries and contributions to
alarcon@gri.msstate.edu Scope and Topics:
The modeling and simulation of
water resources phenomena is changing rapidly. Recent developments in
information technology, remote sensing, and data collection technologies have
changed the paradigms under which hydrological, water quality, and hydrodynamic
modeling is done. Rapid changes in natural and human environments, mathematical
and computational capabilities, and global phenomena (such as climate change)
require special approaches from conceptual models and numerical techniques, up
to results Symposium 9
Title: Ab initio and classical molecular dynamics simulations in molecular medicine and drug design
Organizers:
Professor Dr. Paolo Carloni, International School for Advanced Studies and INFM
Democritos, Via Beirut 2-4 34100 Trieste, Italy
E-mail:
Enquiries and contributions to
carloni@sissa.it Scope and Topics:
The Symposium will deal with molecular modeling of biological systems. Emphasis will be given to applications of quantum chemical methods to molecular medicine. These are increasingly faster and accurate, becoming a valuable tool in the search for active substances. These methods help study inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors. In particular, density functional theory (DFT)-based molecular dynamics (MD) simulations hybrid molecular mechanics schemes have recently emerged as a powerful tool to provide structural and spectroscopic information on novel anticancer drugs that target DNA as well as to lead to mechanistic hypotheses for a variety of enzymes of pharmacological relevance. Recent advances that increase the accuracy of DFT and the efficiency of investigating rare events are further expanding the domain of applications of DFT/MD to medicinal chemistry.
The participants of the Symposium are presented: here
Symposium 10
Title: Aromaticity
Dedicated to Professor Dr. Paul von Rague Schleyer
on the occasion of his 80th birthday
Organizers:
Dr. Hossein Fallah-Bagher-Shaidaei, Associate Professor of Organic Chemistry,
Department of Chemistry, Islamic Azad University-Rasht Branch, P. O. Box
41335-3516, Rasht, IRAN
E-mail:
Enquiries and contributions to
hossfallah@yahoo.com Scope and Topics:
Few concepts are as frequently
used as Aromaticity in the current chemical literature. This may be quantified
by a lot of papers dealing with the aromatic properties of chemical systems
published in the scientific literature in the recent years. The symposium aims
at becoming a major point of contact between researches and students interested
in Aromaticity. It will be structured along main tracks covering different
aspects related to Aromaticity.
Symposium 11 Title: Recent Developments in Numerical Schemes for Hilbert Space Related Issues in Science and Engineering
Organizers:
Prof. Dr. Metin DEMIRALP, Istanbul Technical University, Informatics Institute,
Group for Science and Methods of Computing, Maslak, 34469, _Istanbul, Turkey
E-mail:
Enquiries and contributions to
metin.demiralp@gmail.com Scope and Topics:
Symposium will concern with, but will not be, limited to the following topics:
The Symposium will take place between 1-4 October 2009.
Symposium 12 Title: Computational Mechanics for Solid Materials and Structures
Organizers:
Dr. Zaoyang Guo, Department of Mechanical Engineering, Department of Civil
Engineering, University of Glasgow, Rankine Building, Oakfield Ave., Glasgow,
G12 8LT, UK, Tel: +44.330.3557, Fax: +44.330.4557
E-mail:
Enquiries and contributions to
guo@eng.gla.ac.uk Scope and Topics:
This symposium will aim at state-of-the-art computational methods for solid mechanics. Topics include but not limited to:
Symposium 13 Title: From Open-Shell Conjugated Molecules to Graphene: Theory and Experiment
Organizers:
Dr. Kikuo Harigaya, Nanotechnology Research Institute, AIST, Tsukuba
305-8568, Japan TEL: +81-29-861-5151, FAX: +81-29-861-5375, URL: http://staff.aist.go.jp/k.harigaya/,
Professor Masayoshi Nakano, Division of Chemical Engineering, Department
of Materials Engineering Science, Graduate School of Engineering Science, Osaka
University, Toyonaka, Osaka 560-8531, JAPAN, Tel: +81-6-6850-6265, Fax:
+81-6-6850-6268 and Professor Takashi Kubo, Department of Chemistry,
Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan,
Tel: +81-6-6850-5384
E-mail:
Enquiries and contributions to
k.harigaya@aist.go.jp,
mnaka@cheng.es.osaka-u.ac.jp,
kubo@chem.sci.osaka-u.ac.jp Scope and Topics:
"Graphene" – a new carbonaceous material – is distinguished from conventional electronic systems such as graphite due to its exceptional features, e.g., a large magnetic moment around the zigzag edges and massless Dirac fermion, stimulating development of future electronic/spintronic devices. Several unique features of graphene are closely connected with the "open-shell character", which originates in the "instability of chemical bonds" in π-conjugated system with unconventional spin states and strongly correlates with the topology of π-electron array, especially aromatic sextet formation. This symposium focuses on recent hot topics regarding unique physical and chemical properties derived from pseudo and real spins in π-conjugated compounds, toward collaboration between theory, computational modeling and experiment. A wide range of compounds from small conjugated/aromatic molecules and inorganic metal complexes to nano- and large-size graphenes will be covered, and origin of the open-shell character as well as functional properties such as electron conductivity, optical and magnetic properties will be concentrated as important domains in the symposium.
Symposium 14 Title: Computational aspects of the modelling of vibrational properties of gases, liquids and solids
Organizers:
Dr. Philippe Carbonniere and Prof. Claude Pouchan, IPREM, Institut
Pluridisciplinaire en Environnement et Materiaux, Groupe de Chimie Theorique,
Technopole d’Helioparc, Universite de Pau et des Pays de l’Adour, Pau, France,
Prof. Mauro Causa', Dipartimento di Chimica "Paolo Corradini", Universita'
degli Studi di Napoli Federico II, Via Cintia, 80126 Napoli, Italia
E-mail:
Enquiries and contributions to
philippe.carbonniere@univ-pau.fr,
claude.pouchan@univ-pau.fr,
mauro.causa@unina.it Scope and Topics:
Vibrational spectroscopy is a
particularly powerful tool for non-destructive characterisation of molecular
systems. Besides routine analysis in a wide range of domains (food science,
archaeology, astrophysics, medicine), numerous applications in molecular science,
such as speciation, conformational analysis, molecular design and reactivity
monitoring, can be based on the modelling of vibrational effects. Symposium 15 Title: In the cage! Theoretical and computational studies of endohedral complexes and nanostructures
Organizers:
Dr. Bartlomiej Skwara, Dr. Heribert Reis, Dr. Manthos G.
Papadopoulos
E-mail:
Enquiries and contributions to
bartlomiej.skwara@pwr.wroc.pl, hreis@eie.gr,
mpapad@eie.gr Scope and Topics:
Endohedrally doped fullerenes or
nano-structures in general have very interesting properties, (e.g. nonlinear
optical response, superconductivity etc.) and various important applications in
medicine and the development of novel materials. A variety of physical
phenomena, such as confinement, charge transfer effects etc. modify, sometimes
significantly, the properties of the cage and/or the “guest”. Thus, there is
currently intensive research on them. This symposium will focus on theoretical
and computational advances related with structure and properties of endohedral
complexes. Symposium 16
Title:
Theory and
applications of organometallic compounds
Organizers:
Dr. A. Avramopoulos and Dr. M. G. Papadopoulos
E-mail:
Enquiries and contributions to aavram@eie.gr,
mpapad@eie.gr Scope and Topics:
This Symposium will focus on the
recent advances on organometallic systems. Symposium 17
Title:
New Frontiers
in Modeling and Simulation of Composite and Metallic Field Machining
Organizers:
Prof : M. EL Mansori, Arts et Metier ParisTech, LMPF, Rue Saint Dominique
BP 508, 51006, Chalons-en-Champagne - France. Phone: +(33) 0326699181. Fax:
+(33) 0326699176 and Prof. H.A. Abdel-Aal, Arts et Metier ParisTech,
LMPF, Rue Saint Dominique BP 508, 51006, Chalons-en-Champagne - France. Phone:
+(33) 0326699194. Fax: +(33) 0326699176
E-mail:
Enquiries and contributions to
mohamed.elmansori@ensam.fr,
hisham.abdel-aal@ensam.fr For Scope, Topics and guidelines please see: here
Symposium 18
Title:
Use of
Computational Methods in Food Technology
Organizers:
Dr. Maria Charalambides, Department of Mechanical Engineering, Imperial College
London, South Kensington Campus SW7 2AZ, Tel: +44 207 594 7246, Fax: +44 20 594
7017
E-mail:
Enquiries and contributions to
m.charalambides@imperial.ac.uk
Scope and Topics: Symposium 19
Title:
2009 International Symposium of
Computational Electronics
Organizers:
Prof. Yiming Li, Department of Electrical Engineering, National Chiao Tung
University, Hsinchu 300, Taiwan, Dr. Shao-Ming Yu, Taiwan Semiconductor
Manufacturing Company, Hsinchu 300, Taiwan
E-mail:
Enquiries and contributions to:
ymli@ymlabcad02.eic.nctu.edu.tw
(Y. Li) and smyu@mail.ymlab.org (S.-M.
Yu)
Scope and Topics:
Symposium 20
Title:
2009 International Symposium on
Computational Management and Social Science
Organizers:
Professor Yiming Li, Department of Electrical Engineering, National Chiao Tung
University, Hsinchu 300, Taiwan, Assistant Professor Shih-Ching Lo, Department
of Transportation Technology and Logistics Management, Chung Hua University,
Hsinchu 300, Taiwan
E-mail:
Enquiries and contributions to:
ymli@ymlabcad02.eic.nctu.edu.tw (Y. Li) and
sclo@chu.edu.tw (S.-C. Lo)
Scope and Topics:
Symposium 21
Title: Computing in Experimental High Energy Physics
Organizers:
Prof. Tulika Bose, Department of Physics, Boston University, 590 Commonwealth
Avenue, Boston, MA 02215, USA
E-mail:
Enquiries and contributions to: tulika@bu.edu URL of the Symposium: http://physics.bu.edu/~tulika/ICCMSE/HEP.html
Scope and Topics:
Symposium 22
Title:
Marie Curie Chair and and European Science
Foundation SUMMER SCHOOL 2009
Organizers:
Prof. Dr. Halina Abramczyk, Max-Born-Institute Max-Born-Str. 2A, 12489 Berlin
Germany,
Phone: +49 30 6392 14003,
Fax: +49 30 6392 1409
E-mail:
Enquiries and contributions to:
abramczy@mbi-berlin.de
Description, Scope and Topics:
The Symposium Summer School 2009 on “ULTRAFAST DYNAMICS AND STRUCTURE. TOWARDS BIOLOGICAL AND BIOMEDICAL APPLICATIONS” aims at bringing together leading experts in the field of laser spectroscopy with graduate students and post-doctoral fellows, and to provide a pleasant learning atmosphere. This school will offer a broad view of the techniques and theoretical background used to follow molecular dynamics and structure namely ultrafast X-ray diffraction and spectroscopy, ultrafast IR and visible spectroscopies, Raman spectroscopy and imaging as well as the methods of generation and measurements of ultrafast pulses. The subjects addressed will cover electronic and vibrational energy transfer, hydrogen bond dynamics and solvent dynamics in general in biologically important systems as well as some biomedical applications in a single human cell and tissue and In addition to lectures, there will be young scientists presentations (20 min, including discussion) and two poster discussion sessions.
Symposium 23
Title: 6th Symposium on Industrial and Environmental Case Studies
E-mail:
Enquiries and contributions to: fbatzi@unipi.gr;
csiontor@unipi.gr
Description, Scope and Topics: Symposium 24
Title:
Properties of
Metal 1,2-dithiolene and related compounds
Organizers:
Dr. A. Avramopoulos and Dr. M. G. Papadopoulos
E-mail:
Enquiries and contributions to aavram@eie.gr,
mpapad@eie.gr Scope and Topics:
One of the goals of
materials science is the development of new prominent materials with large
non-linear optical properties (NLO). Metal 1,2 dithiolene materials are
considered to be quite good candidates for photonic applications.
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