Software Development Symposium

Satellite

Symposium

September 15-16, 2002 Moscow, Russia
SOFTWARE DEVELOPMENT FOR PROCESS AND MATERIALS DESIGN
Satellite Symposium of Nano and Giga Challenges in Microelectronics

Home Page	Abstract Form	Registration	Pay Registration with a Card	About Cracow
Program	Nano & Giga Home Page	Summer School Overview	Nano & Giga Program	Accommodations
Russian Visa and Travel	Financial Aid	Our Sponsors	Proceedings	For Organizers

http://www.AtomicScaleDesign.Net/moscow/software.shtml

Click on title to see abstract

| |

| | |

|

Satellite Software Symposium
September 15 - 16, 2002

Hotel Rossija

North Wing, 2nd floor

Moscow, 6 Varvarka st.

Metro: Kitai-Gorod

Sunday, September 15, 2002

Sunday, September 15 -- Morning Session: 09:0 - 12:30
Chairman: Julian D. Gale

9:00 - 9:15	Opening Ceremony
9:15 - 10:00	Rodney, J. Bartlett, Carlos Taylor, Keith Runge, Marshall Cory, Piotr Rozyczko Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Ganiesville, FL 32611, USA Large Scale Dynamics with Quantum Mechanical Forces: The Transfer Hamiltonian [BARTLETT]
10:00 - 10:30	Coffee Break
10:30 - 11:00	Vladimir G. Malkin and Olga L. Malkina Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84236 Bratislava, Slovakia. Recent progress in DFT based prediction and interpretation of NMR and EPR parameters [MALKIN]
11:00 - 11:30	A. A. Voityuk Dept. Theoretical Chemistry, Technical University of Munich, 85747 Garching, Germany. Quantum chemical and molecular dynamics modeling of charge transfer in DNA [VOITYUK]
11:30 - 12:00	Coffee Break
12:00 - 12:15	P. K. Chattaraj Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302, India. Chemical reactivity dynamics within a quantum fluid density functional framework [CHATTARAJ]
12:15 - 12:30	M. F. Bobrov, A.V. Tsvetkov, M.V. Yakovlev, V.G. Tsirelson Quantum Chemistry Dept., D.I. Mendeleev University of Chemical Technology, Miusskaya sq., 9, Moscow, 125047, Russia. Topology of the electron localization function in complex xenon fluorides [BOBROV]
12:30 - 14:00	Lunch break

Sunday, September 15 -- Afternoon Session: 14:00 - 18:00
Chairman: Rodney Bartlett

14:00 - 14:45	Willam A. Goddard, III. Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics Director, Materials and Process Simulation Center California Institute of Technology Pasadena, CA 91125, USA Multiscale Materials Design [GODDARD]
14:45 - 15:00	Christine Jamorski J�dicke ETH, CH-8093 Zurich, Switzerland. TDDFT in material science; Application for dual fluorescent molecules [JAMORSKI-JOEDICKE]
15:00 - 15:30	Coffee Break
15:30 - 16:00	J. D. Gale¹, and A. L. Rohl² ¹Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, SW7 2AY, UK ²Department of Applied Chemistry, Curtin University of Technology, PO Box U1987, Perth 6845, Western Australia. New approaches for forcefield computation of materials structure, properties and morphology [GALE]
16:00 - 16:30	B.V. Potapkin Kinetic Technologies, Kurchatov Sq. 1, 123182, Moscow, Russia. Integrated software systems for new process and materials design. [POTAPKIN]
16:30 - 17:00	Coffee Break
17:00 - 17:20	M. Petersen¹ and N. Reynolds² ¹Accelrys, 9685 Scranton Road, San Diego, CA 92121 USA ²Accelrys, 200 Wheeler Road, Burlington, MA 01803 USA Application of molecular simulation methods for the study of chemical vapor deposition [PETERSEN]
17:20 - 17:40	A. Yu. Aleynikov, N. S. Ganchuk, P.V. Yermakov, A. A. Korkin^, A. A. Selezenev Sarov Open Computing Center, Sarov 607190, Nizhni Novgorod Region 607190, Russia. ^SPS Motorola, DigitalDNA Laboratories, MD EL722, 2100 E Elliot Road, Tempe AZ 85284, USA Molecular-Dynamic Code to Simulate the Properties of Materials With Covalent Chemical Bonds (SAGE MD) [GANCHUK_O]
17:40 - 18:00	J. C. Greer, NMRC, University College, Lee Maltings, Prospect Row, Cork, Ireland. Monte Carlo Configuration Generation: A Parallel Approach for CI Calculations [GREER]
18:00 - 20:00	Break for Dinner

Sunday, September 16 -- Poster Session and Reception (Evening): 20:00 - 22:00
Chairmen: Anatoli Korkin and Jan Labanowski

P-001	Takahisa Adachi and K. Yamashita University of Tokyo, Chemical System Engineering, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan. Quantum chemical study on the dielectric constant of siloxane derivatives [ADACHI]
P-002	Suvankar Chakraverty¹, Kalyan Mandal² ¹Graduate Student ²Fellow S. N. Bose National Centre for Basic Science Kolkata, India. Magnetic Properties of Ferrite Nanoparticles In Non Metalic Matrix [CHAKRAVERTY]
P-003	Aleynikov A.Yu.,Nikolai.S.Ganchuk, Yermakov P.V., Korkin �.�., Selezenev �.�. Sarov Open Computing Center, Motorola Molecular-Dynamic Code to Simulate the Properties of Materials With Covalent Chemical Bonds (SAGE MD) [GANCHUK]
P-004	Vladimir. K. Golubev Molecular Dynamics Group, Sarov Open Computer Center, 53 Zernov St., Sarov, 607190 Russia. A set of potentials for molecular simulation of silicon and zirconium oxides [GOLUBEV]
P-005	Takashi. Ikegami, and K. Yamashita Dept. of Chemical System Engineering, University of Tokyo, Tokyo, Japan. Theoretical study on the dielectric constant of interlayer dielectrics [IKEGAMI]
P-006	A. Knizhnik¹, A. Bagatur yants, B. Potapkin and A.² ¹ Korkin Kinetic Technologies, Kurchatov Sq. 1, 123182, Moscow, Russia. ²1Semiconductor Products Sector, Motorola Inc., 2200 W. Broadway Road, Mesa, AZ 85202, USA Investigation of Zirconia Film Growth Using MD-kMC code [KNIZHNIK]
P-007	Withdrawn
P-008	A.S. Yakovlev¹,Semion.I. Kuchanov² ¹Polymer Modeling Group, Keldysh Institute of Applied Mathematics, 125047, Miusskaya sq., 4, Moscow, Russia. ²Polymer Modeling Group, Keldysh Institute of Applied Mathematics, 125047, Miusskaya sq., 4, Moscow, Russia. Miscibility MAPS. software modeling tool for the prediction of the miscibility of polymer blends containing statistical copolymers. [KUCHANOV1]
P-009	A.S. Yakovlev, Timur.V. Zharnikov, S.I. Kuchanov Polymer Modeling Group, Keldysh Institute of Applied Mathematics, 125047, Miusskaya sq., 4, Moscow, Russia. Software modeling tool for the prediction of some physico-chemical properties of the products of living free-radical copolymerization. [KUCHANOV2]
P-010	Dmit.D. Moiseenko Institute of Strength Physics and Material Science, Russian Academy of Science, Siberian Branch, Tomsk, Russia. Discrete approach to thermoelastic failure. [MOISEENKO1]
P-011	Masashi. Nakatomi,T. Nakajima and K. Yamashita Dept. of Chemical System Engineering, The University of Tokyo. A DFT study on the reaction mechanism of aluminum film growth by CVD [NAKATOMI]
P-012	Rajesh J. Oswal, Shivajirao S. Kadam Department of Pharmaceutical and Medicinal Chemistry, Bharati Vidyapeeth Deemed University, Erandwane, PUNE - 411038. INDIA. Complex modeling of drug structure-cellular effects using CoMFA-QSAR data. [RAJESH]
P-013	Nickolay. G. Savinski Laboratory of Molecular Electronics, Institute of Microelectronics and Informatics of RAS, 21 Universitetskaya St., Yaroslavl, 150007 Russia. Semiempirical investigation method of silylation reaction mechanism of polyimides photoresist for multilevel�interconnect VLSI technology [SAVINSKI]
P-014	Tadao. Shibuya, H. Koshika, T. Umeki, and K. Inamura Idemitsu Kosan Co.,LTD Central Reseach Laboratories, Japan. An electronic structural study of Ni-Mo-S hydrodesulfurization (HDS) catalysts [SHIBUYA]
P-015	withdrawn
P-016	F. Torrens Inst. Ciencia Molecular, Universitat de Valencia, Dr. Moliner 50, E-46100 Burjassot, Spain. Protein folding polarizing force fields in ECEPP2 and MM2 [TORRENS]
P-017	Andrei Touzik, H. Hermann, K.Wetzig Leibniz Institute for Solid State and Materials Research Dresden, Helmholtz St. 20, Dresden, D-01069 Germany. Monte-carlo simulation of nanostructuring processes in KxC60 layers [TOUZIK]
P-018	Minoru Miyakoshi, Tsukuru Ohwaki, Koichi Yamashita Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan. A DFT Study of the Electronic Structure of a Pd Monolayer on an Au Electrode [YAMASITA]
P-019	Vasily A. Zabelin, V. V. Kalaev Soft-Impact Ltd., 27 33 Engelsa st, Saint-Petersburg, 194156, Russia. Modeling of point defect formation and dynamics in silicon monocrystal [ZABELIN]

Monday, September 16, 2002

Monday, September 16 -- Morning Session: 9:00 - 13:00
Chairman: Jim Greer

9:00 - 9:30	Alexander A. Ovchinnikov¹, Jan K. Labanowski² ¹Max-Planck Institute for Physics of Complex Systems, Dresden, Germany. ²Ohio Supercomputer Center, Columbus, OH 43212-1163, USA Simple modification of the Unrestricted DFT for poly radicals studies [OVCHINNIKOV]
9:30 - 10:00	K. Parlinski Institute of Nuclear Physics, ul.Radzikowskiego 152, 31-342 Cracow, Poland. Phonons from ab initio calculations [PARLINSKI]
10:00 - 10:30	Coffee Break
10:30 - 10:50	Denis B. Shirabaikin¹, Stanislav Ya. Umanskii¹, Maxim A. Deminsky¹, Gleb V. Belov¹, Andrey S. Petrusev¹, Boris V. Potapkin¹, Konstantin P. Novoselov², Anatoli A. Korkin³ ¹Kintech, Kurchatov Sq. 1, Moscow, 123182 Russia. ²JSC Soft-Tec, Nakhimovskii prosp. 34, Moscow, 117218 Russia. ³Semiconductor Products Sector, Motorola Inc., 2200 W. Broadway Rd, Mesa AZ 85202, USA CHIMERA: a Software Tool for Reaction Rate Calculations and Kinetics and Thermodynamics Analysis [SHIRABAIKIN]
10:50 - 11:10	A. A. Moskovsky, S.S. Konyukhov, D.A. Firsov, A.V. Nemukhin Laboratory of Chemical Cybernetics, Chemistry Department, M. V. Lomonosov Moscow State University, 119899 Moscow, Russian Federation. Modeling of chemical transformations in water clusters by parallel Monte-Carlo and ab initio quantum chemistry [NEMUKHIN]
11:10 - 11:30	Vladimir Kolobov, Robert Arslanbekov, and Alex Fedoseyev Manager Plasma Technologies, CFD Research Corporation, 215 Wynn Drive, Huntsville, AL 35805, USA Fokker-Planck modeling of Electron Kinetics in Plasmas and Semiconductors [KOLOBOV]
11:30 - 12:00	Coffee Break
12:00 - 12:30	A. S. Yakovlev and S. I. Kuchanov Polymer Modeling Group, Keldysh Institute of Applied Mathematics, 4 Miusskaya sq., Moscow 125047, Russia. Copolymerization for Windows. Software modeling tool for the prediction of chemical structure, molecular inhomogeneity and some service properties of products of multicomponent free-radical copolymerization. [KUCHANOV]
12:30 - 12:45	A. A. Moskovsky, S.S. Konyukhov, D.A. Firsov, A.V. Nemukhin Laboratory of Chemical Cybernetics, Chemistry Department, M. V. Lomonosov Moscow State University, 119899 Moscow, Russian Federation. Modeling of chemical transformations in water clusters by parallel Monte-Carlo and ab initio quantum chemistry [NEMUKHIN]
12:45 - 13:00	M. Paszynski, P. Kalita, R. Schaefer Jagiellonian University, Nawojki 11, 30-072 Kraków, Poland. Design principles for software systems analyzing cardiovascular flows [KALITA]

Monday, September 16 -- Afternoon Session: 14:00 - 18:00
Chairman: Anatoli Korkin

14:00 - 14:30	S. Malinov, W. Sha The Queen's University Belfast, School of Civil Engineering, Belfast, BT7 1NN, UK Software products for modelling and simulation in materials science [MALINOV]
14:30 - 15:00	M. Machin¹, N. Savinskii¹, O. Gutchin, A. Prosii, E. Gornev ¹Institute of Microelectronics and Informatics RAS, Russia. ²Scientific Research Institute of Molecular Electronics and Plant MIKRON, Russia. An Integrated Framework for Aerial Image Simulation and Proximity Correction [MACHIN]
15:00 - 15:30	Coffee Break
15:30 - 15:45	Kunio Takahashi¹, Tadao Onzawa² ¹,Dept. International Development Eng., Tokyo Institute of Technology, 2-12-1 O-okayama, Meguro-ku, Tokyo 152-8552, Japan. ²Dept. Mechanical and Control Eng., Tokyo Institute of Technology, 2-12-1 O-okayama, Meguro-ku, Tokyo 152-8552, Japan. Dimmer reference embedded atom method [TAKAHASHI]
15:45 - 16:00	A. A. Dzhurakhalov Arifov Institute of Electronics, F. Khodjaev Str. 33, 700187 Tashkent, Uzbekistan. Computer simulation of ion-solid interaction processes [DZHURAKHALOV]
16:00 - 16:15	A. A. Moskovsky, A. A. Granovsky, D.A. Firsov, A.V. Nemukhin Laboratory of Chemical Cybernetics, Chemistry Department, M.V.Lomonosov Moscow State University, 119899 Moscow, Russia. Universal Web interface for quantium chemistry and molecular mechanics packages [MOSKOVSKY]
16:15 - 16:30	G. V. Belov, M. A. Deminsky, I. V. Chegishin, V. A. Chorkov, A. A. Knizhnik, E. V. Shulakova, M. A. Shulakov, A. S. Petrusev, I. A. Kirillov, B.V. Potapkin Kinetic Technologies, 1, Kurchatov Sq., Moscow, 123182 Russia. Chemical workbench as an open platform for chemical process modeling [DEMINSKY]
16:30 - 17:00	Coffee Break
17:00 - 17:30	B. N. Gaifullin¹, A. A. Svintsov², S.I. Zaitsev² ¹INTERFACE Ltd, Moscow ²IMT RAS, Chernogolovka, Moscow distr. 142432, Russia. Ultimate 3D e-beam lithography for nano/micro-structuring with NanoMaker. [ZAITSEV]
17:30 - 18:00	Ken M. Flurchick¹, Jan K. Labanowski² ¹East Carolina University, Department of Physics, 740 Greenville Blvd PMB 261, Greenville NC 27858, USA ²Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212, USA. Computational Portals for Chemistry and Materials Science [LABANOWSKI]