ICCMSE 2010 THURSDAY 6th October

09:00-10:00 Kimihiko Hirao Distinguished Lecture Koopmans’ Theorem in Density Functional Theory 10:00-10:45 Hirofumi Sakai Highlighted Keynote Lecture All-optical approach to orient gas-phase molecules COFFEE BREAK 11:00-12:00 Jiri Cizek Distinguished Lecture Diagrams and coupled cluster theory 12:00-13:00 Josef Paldus Distinguished Lecture Symmetry breaking and coupled clusters: Then and now 13:00-13:45 Kizashi Yamaguch Highlighted Keynote Lecture First Principle Calculations of Effective Exchange Integrals -Comparison between SR (BS) and MR CC computational results-

ICCMSE 2010, Psalidi, Kos, Greece, October 3–8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus ICCMSE 2010, Psalidi, Kos, Greece, October 3–8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus

October 4, 2010. Session 1. Chair: A.J. Thakkar 09:10–09:30 Ajit Thakkar A few words about Jiˇr´ı C´ıˇzekandˇ Josef Paldus 09:30–10:00 Rodney Bartlett The coupled-cluster revolution 10:00–10:30 Fred Manby A new approach to electron correlation based on the Ornstein-Zernike equation 10:30–11:00 Piotr Piecuch Dealing with chemical reaction pathways and electronic ex- citations in molecular systems via renormalized and active- space coupled-cluster methods 11:00–11:30 Coffee break October 4, 2010. Session 2. Chair: P. C´arskyˇ 11:30–12:00 Debashis Mukherjee State-specific Multi-reference Coupled-cluster Formalisms: A Brief Overview of Recent Developments 12:00–12:30 Jiˇr´ıPittner Recent progress in multireference state-specific coupled clus- ter methods 12:30–13:00 Karol Kowalski New theoretical models for high precision coupled cluster cal- culations 13:00–15:00 Lunch October 4, 2010. Session 3. Chair: D. Salahub 15:00–15:30 Poul Jørgensen The divide-expand-consolidate (DEC) coupled cluster method. A linear-scaling approach with correlation energy- based error control 15:30–16:00 Peter Pulay Efficient calculation of the perturbational triples contribu- tions in coupled cluster theory: application to graphene sheets 16:00–16:30 Marc B´enard From model strings of hydrogen or carbon atoms to extended metal atom chains (EMACs) 16:30–17:00 Coffee break October 4, 2010. Session 4. Chair: B. Kirtman 17:00–17:30 Miroslav Urban Properties of confined systems. From CCSD(T) calculations of H− up to the solvated uracil anion 17:30–18:00 Josep Planelles Antibonding hole ground state in InAs quantum dot molecules 18:00–18:30 Tokuei Sako Electronic structure and correlated wave functions of few- electron quantum dots 18:30 Dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3–8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus

October 5, 2010. Session 5. Chair: R. Bartlett 09:00–09:30 Dennis Salahub Towards the multiscale modeling of biological systems and processes—i) RNA polymerase and transcription ii) Dynamic water bridges in electron transfer between proteins 09:30–10:00 Andreas Theophilou Does the Kohn and Sham potential have the symmetry of the external potential? 10:00–10:30 Peter Schwerdtfeger Relativistic coupled cluster calculations for parity violation effects in chiral molecules 10:30–11:00 Petr C´arskyˇ Prospects of Using the Second-Order Perturbation Theory of the MP2 Type in the Theory of Electron Scattering by Polyatomic Molecules 11:00–11:30 Coffee break October 5, 2010. Session 6. Chair: P. Jørgensen 11:30–12:00 Bernard Kirtman The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields 12:00–12:30 Michael Springborg On the response of large systems to electrostatic fields 12:30–13:00 Vladimir Kell¨o Determination of nuclear quadrupole moments–an example of the synergy of ab initio calculations and microwave spec- troscopy 13:00–15:00 Lunch October 5, 2010. Session 7. Chair: L. Sk´ala 15:00–15:30 Frank Harris Fully correlated wavefunctions for small atoms 15:30–16:00 Uzi Kaldor High-accuracy coupled cluster calculations of atomic proper- ties 16:00–16:30 Ajit Thakkar How well are atomic correlation energies known? 16:30–17:00 Coffee break October 5, 2010. Session 8. Chair: A. Bandrauk 17:00–17:30 Jacob Katriel A quarter century with conjugacy class sums

17:30–17:45 Yi Dong Properties of Sin, Gen, and SinGen clusters 17:45–18:00 Lalitha Ravichandran Partial triples excitation to the Fock space multi-reference singles and doubles: Dipole moment of doublet radicals 18:00–18:15 Subrata Banik Study of molecular vibration by coupled cluster method: Bosonic approach 18:15 Dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3–8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus

October 6, 2010. ICCMSE distinguished lectures 09:00–10:00 Kimihiko Hirao 10:00–11:00 Jiˇr´ı C´ıˇzekˇ Diagrams and coupled cluster theory 11:00–12:00 Josef Paldus Symmetry breaking and coupled clusters: Then and now Excursion ICCMSE dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3–8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus

October 7, 2010. Session 9. Chair: F. Harris 09:00–09:30 Andre Bandrauk “FAZST”—Femto-Atto-Zepto-Science-Technology: Manipu- lating Electrons with Lasers 09:30–10:00 Lubom´ırSk´ala Uncertainty relations 10:00–10:30 Paul Mezey Alternative Algebraic Approaches in Quantum Chemistry 10:30–11:00 Sourav Pal Properties of excited states using highly accurate coupled- cluster methods ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010

04 October 2010 SESSION: Symposia 1 & 11 CHAIR: George Maroulis (ROOM 1) Long-range behavior of collision-induced 09:00 – 09:40 Tadeusz Bancewicz polarizability and hyperpolarizability of H2-Rg systems 09:40 – 10:20 Trygve Helgaker Molecules in strong magnetic fields Absorption of Radiation due to Collisions 10:20 – 11:00 Katharine L. C. Hunt of Hydrogen Molecules with Helium Atoms at High Temperatures

Coffee Break

CHAIR: Katharine L. C. Hunt High resolution spectroscopy as a probe 11:15 – 11:55 Claude Leforestier for ab initio calculations

Highly accurate O(N) method for Nano- 11:55 – 12:30 Yuriko Aoki Bio systems

Metal Cluster Structures and Properties 12:30 – 13:05 Patrizia Calaminici from Born-Oppenheimer Molecular Dynamics

Panaghiotis On the quantum chemical design of nano- 13:05 – 13:25 clusters with large hyperpolarizabilities. A Karamanis bottom to up approach.

The GSAM code : A global Search 13:25 – 13:55 Rémi Marchal algorithm of stationary points of Potential Energy Surface applied on clusters.

Lunch Break

CHAIR: Claude Leforestier 15:00 – 15:35 Andreas M. Koester Auxiliary Density Perturbation Theory Size dependent properties of alkali and 15:35 – 16:10 Vijay Kumar noble metal clusters and effects of doping

1 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 A Full-Configuration-Interaction “Nuclear M. P. de Lara- Orbital” approach 16:10 – 16:45 Castells to a microscopic description of small doped He clusters All-electron ab initio calculations for the 16:45 – 17:00 E.N.Koukaras interaction of glycine and tyrosine with Metal-Organic-Frameworks (MOFs)

Coffee Break

CHAIR: Andreas M. Koester

17:00 – 17:35 Marianna Safronova Atomic Polarizabilities Theoretical Study of Dinuclear Transition Metal Complexes: Interesting Electronic 17:35 – 18:10 Shigeyoshi Sakaki Structure and Strong Electron Correlation Effect

Long-Range Interactions Between Chiral 18:10 – 18:45 Akbar Salam Molecules

Effective Screening Medium Method For 18:45 – 19:20 Osamu Sugino Electronic Structure Calculations

Laser spectroscopic and theoretical study 19:20 – 19:55 Takayuki Ebata on the structure and encapsulation motif of functional molecules

2 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010

05 October 2010 SESSION: Symposia 1 & 11 CHAIR: Yuriko Aoki (ROOM 1) CHAIR: Marianna Safronova Approximate Spin-Projected Spin- Unrestricted Density Functional Theory 09:00 – 09:40 Masayoshi Nakano Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities Computational chemistry as a tool for a 09:40 – 10:20 Philippe Sautet molecular scale understanding of heterogeneous catalysis

Coffee Break

CHAIR: Masayoshi Nakano Interactions of model biomolecules. 11:15 – 11:55 Miroslav Urban Benchmark CC calculations within MOLCAS Relationship between Second Hyperpolarizability and Diradical 11:55 – 12:15 Hitoshi Fukui Character in Open-Shell Singlet Metal- Metal Multiply bonded Systems Partial vs. integer electron transfer in molecular assemblies : on the importance 12:15 – 12:35 Victor Geskin of multideterminant theoretical description and the necessity to find a solution within DFT

Chemical and Physical similarities and 12:35 – 12:55 A.Zdetsis their role for designing novel functionalizable nanomaterials

Exploring the potential energy 12:55 – 13:30 Jijun Zhao surface of medium-sized clusters

Lunch Break

3 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 CHAIR: Takayuki Ebata 15:00 – 15:35 Ove Christiansen Vibrational Coupled Cluster Theory Claude Pouchan and Theoretical study of IR and Photoelectron 15:35 – 15:55 spectra of small Gallium-Arsenide Rémi Marchal clusters. Quantum-Chemical Calculations of the 15:55 – 16:45 Filip Uhlík Metallofullerene Yields in the X@C74, L@C74, and Z@C82 Series

Coffee Break

4 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

04 October 2010 SESSION: Use of Computational Methods in Food Technology CHAIR: TBC, (ROOM 4) Benjamin Le Reverend, Peter J. Measuring and modelling the 09:00 – 09:30 Fryer, Ian Smart, structure of chocolate Serafim Bakalis Fady Mohareb, The application of support Arturas Grauslys, vector machines and Fourier Conrad Bessant, transform infrared 09:30 – 10:00 Efstathios Z. spectroscopy to develop Panagou and George spoilage prediction models J. Nychas for beef fillets Coffee Break Bread dough rheology: 10:20 – 10:55 Roger I. Tanner Computing with a damage function model Panagiotis Adaptive response of 10:55 – 11:25 Skandamis, Spyros bacteria: multiple hurdles Paramuthiotis and cross‐tolerance. Modelling of structure evolution during heat 11:25 – 11:55 Gilles Trystram processing of foods, baking and frying examples Boundary integral methods 11:55 – 12:25 Adam Burbidge for microfluidic problems Lunch Break Maria N. Modelling deformation and Charalambides, Idris 13:30 – 14:00 fracture in confectionery K. Mohammed and J. wafers Gordon Williams

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Modelling transport 14:00 – 14:30 Fransesco Marra phenomena in a multi‐ physics context Modelling structure‐texture 14:30 – 15:00 Timo Faber relations in semi‐hard cheese Coffee Break Simulation of phenomena Serafim Bakalis and 15:20 – 15:50 occurring during digestion of Peter J Fryer foods Mohd Afandi P. Mohammed, Maria A Micromechanics model for 15:50 – 16:20 N. Charalambides Bread Dough and J. Gordon Williams Panagiotis Predictive modeling tools for 16:20 – 16:50 Skandamis, Spyros Risk analysis Paramuthiotis 16:50‐17:20 All Concluding Discussion

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

05 October 2010 SESSION: Symposium 5 CHAIR: P.J. García Nieto (ROOM 4) The Exact Solution of the L. Bayón, J.M. Grau, 09:00 – 09:15 Environmental/Ec M.M. Ruiz and P.M. onomic Dispatch Suárez Problem Air quality modelling in P.J. García Nieto, J.J. del Gijón urban area 09:15 – 09:30 Coz Díaz, J.A. Vilán Vilán at local scale and F.P. Álvarez Rabanal using support vector machines Property Evaluation of Recycled F. López Gayarre, C. Concrete Using López Colina, M.A. 09:30 – 09:45 Statistical Serrano López, A. Techniques Based Domingo and C. Lázaro on Highly Fractional Factorial Design Hygrothermal J.J. del Coz Díaz, P.J. performance García Nieto, F.P. Álvarez 09:45 – 10:00 study of light Rabanal and L.M. Díaz concrete hollow Pérez bricks by FEM

Coffee Break

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Uncertainty assessment in J. L. Fernández‐Martínez, high dimensional E. García‐Gonzalo, T. 10:20 – 10:35 spaces using Mukerji, P. J. García and Particle Swarm Z. Fernández‐Muñiz Optimization A note on the first order theory J.A. Lopez Orti, M. on the triaxial 10:35 – 10:50 Forner Gumbau and M. figures of Barreda Roc equilibrium of celestial bodies

2 October 3, Sunday October 4, Monday October 5, Tuesday October 6, Wednesday

+ + 1 General: Oka 4 OHn : van der Tak 6 H3 : Dalgarno 8 Method, Theory: Duxbury 8:30-8:45 Oka 8:30-9:00 van der Tak 8:30-9:00 Indriolo 8:30-9:00 Jacox 8:45-9:10 Klemperer 9:00-9:30 Schilke 9:00-9:30 Oka 9:00-9:30 Duncan 9:10-9:35 Saykally 9:30-10:00 Benz 9:30-10:00 Goto 9:30-10:00 Dore 9:35-10:10 Maier

10:10-10:40 Intermission 10:00-10:30 Intermission 10:00-10:30 Intermission 10:00-10:20 Intermission

2 Carbo-cations: Maier 10:30-11:00 Wyrowski 10:30-11:00 McCall 10:20-10:50 Lee 10:40-11:10 Amano 11:00-11:30 Lis 11:00-11:30 Petrignani 10:50-11:20 Duxbury 11:10-11:40 Falgarone 11:30-12:00 Yu 11:30-12:00 Matsushima 11:20-11:50 Mathias 11:40-12:00 Dedes

12:00-13:30 Lunch 12:00-13:30 Lunch 12:00-13:30 Lunch

13:30-14:00 Krelowski 5 Negative ions: McCarthy 7 Fundamental: Schlemmer 14:00-14:40 Schlemmer 13:30-14:00 Kawaguchi 13:30-14:00 Dalgarno 14:00-14:30 McCarthy 14:00-14:30 Kreckel 14:40-15:10 Intermission 14:30-15:00 Lattanzi 14:30-15:00 Merkt 12:30 – 17:30 EXCURSION + 3 CH5 : Nesbitt 15:00-15:30 Intermission 15:00-15:30 Intermission 15:10-15:40 Nesbitt 15:40-16:10 Carrington 15:30-16:00 Agundez 15:30-16:00 Schiller 16:10-16:40 Ivanov 16:00-16:30 Botschwina 16:00-16:30 Brown 16:30-17:00 Dulieu 16:30-17:00 Jungen

16:40-18:30 Poster 17:00-18:30 Poster 17:00-18:30 Poster 18:00 – 20:00 Poster

Dinner Dinner Dinner 20:30 - Central Dinner

ICCMSE 2010 Hotel Kypriotis Village Kypriotis Panorama Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

Symposium 9

Processes and Systems for Efficient Clean Energy Generation, Utilisation and Thermal Management

Organiser: Dr. Christos Markides, Imperial College London Tel.: +44 7786 801 821; E‐mail: [email protected]

DATE: 04 October 2010 [AM] ROOM: 5 CHAIR: Dr. Christos Markides, Imperial College London

SESSION A: Advanced Power Generation

(A.1a) HIGHLIGHTED: Conditional Moment Closure for two‐phase flows ‐ A review of recent 11:00 – 11:30 developments and application to various spray Y.M. Wright, M. Bolla, K. combustion configurations – Part I Boulouchos, G. Borghesi and (A.1b) HIGHLIGHTED: Conditional Moment E. Mastorakos Closure for two‐phase flows ‐ A review of recent 11:30 – 12:00 developments and application to various spray combustion configurations – Part II T. Hussain, P. Patel, R. (A.2) A novel percussion type droplet‐on‐demand Balachandran and N. 12:00 – 12:30 generator Ladommatos

(A.3) Flame dynamics in a micro‐channeled T. Hussain, C.N. Markides 12:30 – 13:00 combustor and R. Balachandran

SESSION B: Urban Planning, Pollution and Thermal Management

A. Kakoniti, G. Georgiou, K. (B.1) The effect of urban design parameters on Marakkos and M. 13:00 – 13:30 the local microclimate Neophytou (B.2) A numerical study of the flow and exchange I. Panagiotou, M. 13:30 – 14:00 processes in real inhomogeneous urban Neophytou, D. Hamlyn and geometries R.E. Britter

1 ICCMSE 2010 Hotel Kypriotis Village Kypriotis Panorama Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

DATE: 04 October 2010 [PM] ROOM: 5 CHAIR: Dr. Alexander White, University of Cambridge

SESSION C: Design, Analysis and Optimisation of Clean Energy Systems

(C.1) A dynamic model for the optimization of C.N. Markides and T.C.B. 15:00 – 15:30 oscillatory low grade heat engines Smith

(C.2) Electricity storage using a thermal energy A. White 15:30 – 16:00 storage scheme

SESSION D: Thermo‐fluid Process Enhancement and Carbon Capture Systems

N. Mac Dowell, F. Llovell, A. (D.1) Integrated solvent and process design for Galindo, G. Jackson and C.S. 16:00 – 16:30 CO capture processes 2 Adjiman

(D.2) Surfactant enhanced spreading of liquid G. Karapetsas, R.V. Craster 16:30 – 17:00 drops on solid surfaces and O.K. Matar

(D.3) Multiscale modelling of integrated CCS A. Alhajaj and N. Shah 17:00 – 17:30 systems

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

04 October 2010 SESSION: Symposium 13 CHAIR: Frédéric CASTET (ROOM 6) Design of Molecular Switches and Sensors 9:00 – 9:40 Walter FABIAN based on Proton Transfer – Theory vs. Experiment Azonaphthol tautomerism 9:40 – 10:20 Liudmil ANTONOV and controlled switching: Is it possible? Experimental second-order 10:20 – 11:00 Koen CLAYS nonlinear optics in molecular switching

Coffee Break

Sense Jan VAN Conductance switching of 11:30 – 12:10 DER MOLEN molecular devices Bianthrone at a metal surface: conductance 12:10 – 12:50 Victor GESKIN switching in a bistable molecule made feasible by image charge effect

Lunch

Static electric field effect on the third-order nonlinear Masayoshi optical (NLO) properties of 15:00 – 15:40 singlet diradical molecules: NAKANO toward the realization of an electric field induced open- shell NLO switch

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Molecular Switches in Carbon-Rich 15:40 – 16:20 Karine COSTUAS Organometallic Compounds: Theoretical Aspects Theoretical Study on Electromagnetically Induced Transparency in 16:20 – 16:50 Takuya MINAMI Molecular Aggregate Models Using Quantum Liouville Equation Method

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

05 October 2010 SESSION: Symposium 13 CHAIR: Benoît CHAMPAGNE (ROOM 6) Theoretical principles in design of two-photon 14:30 – 15:10 Artem MASUNOV absorbing photochromic chromophores Chemometric Analysis To Help To Elucidate The 15:10 – 15:50 Michel SLIWA Primary Ultrafast Steps In Photo-Switchable Systems Nonlinear optical properties 15:50 – 16:30 Frédéric CASTET of anil derivatives

Coffee Break

NEGF-DFT characterisation of 17:00 – 17:30 Colin VAN DYCK diarylethene photoswitches : Impact of substituents Ab initio investigation of 17:30 – 18:00 Aurélie PLAQUET NLO switches

Martial BOGGIO‐ The Role of Extended 18:00 – 18:40 Conical Intersection Seams PASQUA in Photochromic Systems

3 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

04 October 2010 SESSION: Non‐Linear Optical Properties of Matter: From Molecules to Condensed Phases CHAIR: Aggelos Avramopoulos (ROOM 7) Time‐Dependent Density Functional Theory Based Quantum Master Equation (DFT‐QME) 11:05 – 11:35 Ryohei Kishi Approach: Calculation and Analysis Methods for Dynamic (Hyper)polarizabilities

Evelien De Prediction of First Hyperpolarizability of 11:35‐12:05 Meulenaere Fluorescent Proteins The response of molecules bonded to metallic Bernard nanoparticles 12:05‐12:35 Bourguignon to electronic excitation of the nanoparticles : bond breaking, shape and size effects Structure and Third‐order Optical Tomo‐ Susceptibility of Divalent Metal Oxide 12:35‐13:05 Hayakawa (MO; M=Zn, Mg, Ca, Sr, Ba) doped Nb2O5‐TeO2 Glasses

Pierre‐Francois Multipolar Nonlinear Optics of Metallic 13:05‐13:35 Brevet Nanoparticles

LUNCH BREAK

CHAIR: Prasanta K Nandi (ROOM 7)

Aggelos 15:00‐15:20 Designing molecules for NLO applications Avramopoulos

Maria Helena Design and sythesis of NLO Efficient 15:20‐15:40 Garcia Organometallic Molecules

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

Linear and nonlinear spectroscopy of 15:40‐16:00 Juan‐Ho Choi polypeptide:Numerical Simulation studies

Prasanta K. Structure‐Property Correlation Study Through 16:00‐16:30 Nandi Sum‐Over‐State Approach

COFFEE BREAK

05 October 2010 SESSION: Non‐Linear Optical Properties of Matter: From Molecules to Condensed Phases CHAIR: Pierre‐Francois Brevet (ROOM 7)

11:05:11:35 Mihai V. Putz Developing Density Functional Theory for Bose‐Einstein Condensates. The Case of Chemical Bonding

Theoretical Investigation of Polarization Effects in 11:35 – 11:55 Tateki Ishida Solution: Importance of Solvent Collective Motions Spherical or cubic,which shape is better?A systematic investigation into size and shape‐ 11:55‐12:25 Ji Wei dependent multi‐photon absorption in semiconductor nanocrystals

Calculation of response properties with 12:25‐12:45 Mathias Hanauer explicitly correlated coupled‐cluster methods

Intermolecular Dynamics in Liquids Studied by 12:45‐13:05 Hideaki Shirota A Third‐Order Nonlinear Spectroscopy

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

03 October 2010 SESSION 15: 7th Symposium on Industrial and Environmental Case Studies CHAIR: Prof. F.A. Batzias (ROOM 2) Strategic decision making on pipeline routing as a fuzzy game 15:00 – 15:15 Y.A. Pollalis between an oil/gas supplier and an intermediate customer Forecasting of non-utilized knowledge depreciation as a 15:15 – 15:30 supplementary means for R&D J.N. Sorros policy making by an industrial enterprise Energy saving in the electrochemical process of 15:30 – 15:45 D.K. Sidiras Aluminium anodization by means of a diagnostic expert system.

Tailored design of biosensors to 15:45 – 16:00 meet environmental needs – C.G. Siontorou Design criteria and applicability

Scale up of adsorption column 16:00 – 16:15 packed with conditioned waste O.N. Kopsidas lignocellulosics Packed-bed column treatment of 16:15 – 16:30 liquid wastes containing Chromium D. Politi (VI)

Use of molecular tools for O. Mermigka 16:30 – 16:45 environmental assessment – A

biosensing approach Investigating ship maintenance dependence on hull 16:45 ‐ 17:00 M. Psoma corrosion/fouling by means of fuzzy fault tree analysis.

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Posters

An Algorithmic Procedure for Resolution of D. Batzias and D. Tsami Environmental Conflicts Between Upstream and Downstream Users. A Dynamic Approach to Estimating Environmental D.F. Batzias Subsidies by Combining Direct with Indirect Cost Indices. Extended Paretian Cost-Benefit Analysis as a D.F. Batzias. Method for Evaluating Environmental Projects within a Heterogeneous Eco-Domain. Adsorption column design by means of D. Sidiras*, D. Batzias, dimensional analysis – Simulation and I. Safarik optimization for biomass exploitation Industrial wastewater treatment using D. Sidiras and P-V. lignocellulosic residues modified by ball milling. Eudaimon Simulation of solar collectors diffusion by F. Batzias and K. Ifanti introducing a time lag parameter into a stochastic reference pattern.

Estimating surface inhomogeneity by means of F. Batzias, A. Bountri adsorption isotherm parameters statistical and D. Sidiras interdependence through joint confidence intervals. Optimizing materials selection for sustainable N. Moustakas, T. packaging design using soft computing Tambouratzi and D. techniques. Karalekas

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

05 October 2010 SESSION: Symposium 17 ‐‐‐ 2010 International Symposium on Computational Management and Social Science CHAIRs: Prof. S.‐C. Lo and Prof. Y. Li (ROOM 5) Dynamic Analysis for Shih-Ching Lo and 11:00 – 11:20 Ownership of Cars and Chih-Yuan Lin Motorcycles in Taiwan A critical path traffic Hsun-Jung Cho and 11:20 – 11:40 control system for closed Ming-Te Tseng space intersections Sensitivity analysis of network traffic equilibrium Hsun-Jung Cho and 11:40 – 12:00 flows with piecewise Heng Huang linear cost functions Vehicular Size and Shih-Ching Lo and 12:00 – 12:20 Equivalent of Multi-class Yu-Ying Chu Traffic Cellular Automata

Lunch Break

05 October 2010 SESSION: Symposium 16 ‐‐‐ 2010 International Symposium on Computational Electronics CHAIRs: Prof. Y. Li and Prof. S.‐C. Lo (ROOM 5) Three-Dimensional Device Simulation of Random Work Function Effect on Hui-Wen Cheng and 15:00 – 15:20 16-nm CMOS Devices Yiming Li Induced by Nanosized Grains of Metal Gate

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Signal Simulation of Dual Hsueh-Fang Ai, 15:20 – 15:40 FMCW Radar Vehicle Chien-Lun Lan, and Detector Rouh-Jane Chou Computer Simulation of Jennifer Yih-Ann Cho, Rhodamine 6G Detection 15:40 – 16:00 Hui-Wen Cheng, and on SERS-Active Yiming Li Semiconductor Substrates Parameter Instability and Shih-Ching Lo and 16:00 – 16:20 Phase Transition of Wan-Chun Chen Traffic Cellular Automata Yow-Jen Jou, Individual Speed Chien-Lun Lan, 16:20 – 16:40 Estimation with Dual Hsueh-Fang Ai, and Radar Vehicle Detector Chun-Yu Hsu

Coffee Break

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

07 October 2010 SESSION: Computational Sciences and Engineering I CHAIR: T. P. Straatsma (ROOM 2) Loading‐Unloading George J. Response of Circular Tsamasphyros 09:00 – 09:30 GLARE Fiber‐Metal and George S. Laminates Under Lateral Bikakis Indentation INFLUENCE OF AMINO ACID SIDE CHAIN H.Aliouat 09:30 – 10:00 PRECEDING AZAPROLYL M.Zouikri RESIDUE ON β‐TURN STABILIZATION T. Onishi, T. The theoretical study on Helgaker, P. 10:00 – 10:30 chemical bond in Ravindran, H. MMgH3‐type perovskites Fjellvåg Comparative Simulations Study of Pseudomonas aeruginosa Outer T. P. Straatsma 10:30 – 11:00 Membrane Proteins in and D.M.A.Smith Different Membrane Models

Coffee Break

Vanessa Aguiar‐ New Markov‐Randic Pulid0, José A. Centralities for 11:30 – 12:00 Seoane, Ana Computational Methods Freire, Humberto of Biology, Parasitology, González‐Díaz , Technology, Social and

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 Aliuska Duardo‐ Law Networks Sanchez, Julián Dorado, Alejandro Pazos and Cristian R. Munteanu Taku Onishi, Trygve A Theoretical Study of Helgaker, Ponniah Hydrogen Transport and 12:00 – 12:30 Ravindran and Chemical Bonding in KMgH3 Helmer Fjellvåg Perovskite

2 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 07 October 2010 SESSION: Mathematical Methods I CHAIR: Metin DEMİRALP (ROOM 3) Emre DEMİRALP PARAMETER ESTIMATION 09:00 – 09:30 and Metin IN DYNAMICAL CAUSAL DEMİRALP MODELING EXPECTATION DYNAMICS FOR SIMPLEST N.A. Baykara, QUANTUM HARMONIC 09:30 – 10:00 Ercan Gürvit and OSCILLATOR FROM Metin Demiralp POSITION AND MOMENTUM OPERATORS PERSPECTIVE POSITION AND MOMENTUM OPERATOR Ercan Gürvit, N.A. BASED FLUCTUATION 10:00 – 10:30 Baykara and DYNAMICS FOR SIMPLEST Metin Demiralp QUANTUM HARMONIC OSCILLATOR A COMPREHENSIVE Metin DEMİRALP MATHEMATICAL LOOK AT 10:30 – 11:00 and Emre THE UNIDIMENSIONAL DEMİRALP QUANTUM HARMONIC OSCILLATORS

Coffee Break

NEW ALGORITHM FOR ESTIMATION OF HIDDEN 11:30 – 12:00 J.A.Boguslavskiy MARKOV MODELS’s PARAMETERS

3 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 RELATIONSHIP BETWEEN Emre DEMİRALP LINEAR DYNAMIC 12:00 – 12:30 and Metin SYSTEMS AND QUANTUM DEMİRALP HARMONIC OSCILLATORS

4 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010

05 October 2010 SESSION: Computational Sciences I CHAIR: Bi‐Huei Tsai (ROOM 5) Application of Modified Data Envelopment 11:00 – 11:30 Bi‐Huei Tsai Analysis in Gauging ERP Performance in Semiconductor Industry

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 08 October 2010 SESSION: Computational Sciences and Engineering II CHAIR: Jean‐Luc Godet (ROOM 1) High resolution 09:00 – 09:30 Claude Leforestier spectroscopy as a probe for ab initio calculations Jérémy Butet, Guillaume Bachelier, Emmanuel Benichou, Multipolar Nonlinear Optics 09:30 – 10:00 Isabelle Russier‐ of Metallic Nanoparticles Antoine, Christian Jonin and Pierre‐ François Brevet Modeling of Emission P. Heřman, D. Spectra in Single LH2 10:00 – 10:30 Zapletal, J. légr Complex ‐ Influence of disorder Simulation of Fluorescence D. Zapleta, P. Heřman 10:30 – 11:00 Spectra in Molecular Rings

Coffee Break

The Use And Limits Of The Jean‐Luc Godet, CIS Technique For The 11:30 – 12:00 Waldemar Głaz Measurements Of Hyperpolarizabilities : the H2‐Rg case The Effects of Higher Kousik Samanta and Angular Momentum 12:00 – 12:30 Danny L. Yeager Functions on Shape

Resonances

1 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 08 October 2010 SESSION: Computational Sciences and Engineering III CHAIR: S.G. Fountoukis (ROOM 2) Graph‐Theoretical Study of the HOMO‐LUMO gaps in 09:00 – 09:30 Noriyuki Mizoguchi Finite‐Length Zigzag Carbon Nanotubes Computational Aspects of G. Papakaliatakis, Crack Growth in Sandwich 09:30 – 10:00 B.Panoskaltsis and A. Plates from Reinforced Liontas Concrete and Foam Rahman‐Kaykobad Kewen Zhao, Yue Lin 10:00 – 10:30 condition and and Ping Zhang Homogeneously Traceable High Performance Techniques for Micro 10:30 – 11:00 S. G. Fountoukis Channel Plate Computations in Photo Multipliers

Coffee Break

Computational Modeling of Biosensors with a Carbon Karolis Petrauskas 11:30 – 12:00 Nanotube Electrode and an and Romas Baronas Outer Perforated Membrane

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