A DFT/TDDFT Study of Ketocyanine Dye Interactions with Li+ and

A DFT/TDDFT Study of Ketocyanine Dye Interactions with Li+ and

Referaty zaakceptowane na KU KDM'09 /kolejność alfabetyczna wg tytułów/
1 A DFT/TDDFT Study of Ketocyanine Dye Interactions with Li+ and Mg2+
Andrzej Eilmes
Department of Computational Methods in Chemistry, Jagiellonian University, Kraków, Poland
2 A Platform for Collaborative e-Science Applications
Marian Bubak (1,3), Tomasz Gubała (3,2), Maciej Malawski (1), Bartosz Balis (1), Włodzimierz Funika (1),
Tomasz Bartyński (3), Eryk Ciepiela (3), Daniel Harężlak (3), Marek Kasztelnik (3), Joanna Kocot (3),
Dariusz Król (3), Piotr Nowakowski (3), Michał Pelczar (3), Matthias Assel (4)
(1) Institute of Computer Science AGH, Poland
(2) Informatics Institute, University of Amsterdam, The Netherlands
(3) ACC CYFRONET AGH, Krakow, Poland
(4) HLRS High Performance Computing Center Stuttgart, University of Stuttgart, Germany
3 Analysis of the Basic Implementation Aspects of Hardware-accelerated Density
Functional Theory Calculations
Maciej Wielgosz (1,2), Grzegorz Mazur (3), Ernest Jamro (1,2), Marcin Makowski (3), Paweł Russek (1,2),
Kazimierz Wiatr (1,2)
(1) Akademia Górniczo-Hutnicza Kraków
(2) Akademickie Centrum Komputerowe Cyfronet AGH, Kraków
(3) Faculty of Chemistry, Jagiellonian University, Krakow, Poland
4 Binding of CO, NO, and O2 to Heme: An Insight from DFT and CASPT2
Mariusz Radon (1) , Ewa Brocławik (2), Kristine Pierloot (3)
(1) Department of Theoretical Chemistry, Jagiellonian University, Kraków, Poland
(2) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland
(3) Faculty of Chemistry, University of Leuven, Heverlee-Leuven, Belgium
5 CFD Modelling of Fibre Suspension Flow in a Rotating Machinery with Complex
Geometry
Grzegorz Kondora, Dariusz Asendrych
Institute of Thermal Machinery, Częstochowa University of Technology, Poland
6 Comparing Parallel Programming Environments for the Joint Inversion of
Geoelectrical Data
Anna Pięta and Justyna Bała
Faculty of Geology Geophysics and Environmental Protection, Department of Geoinformatics and Applied
Computer Science, AGH University of Science and Technology, Kraków, Poland
7 Computer Technologies Based Platform for the Calculation of the Penetrance,
Example of the CHEK2 Mutation of the Breast Cancers and the Risk of Cancer in
First-degree Relatives in the Polish Population
Wieslaw Piesiak
Department of Genetics and Pathology, International Hereditary Cancer Center, Pomeranian Medical
University, Szczecin, Poland
8 Deconvolution of Large 3D Images Obtained by Confocal Laser Scanning
Microscope
Piotr Pawliczek (1), Anna Romanowska-Pawliczek (2,3,4), Zbigniew Sołtys (4)
(1) Department of Informatics, Faculty of Electrical Engineering, Automatics, Computer Science and
Electronics, AGH University of Science and Technology , Kraków
(2) Department of Automatics, Faculty of Electrical Engineering, Automatics, Computer Science and
Electronics, AGH University of Science and Technology , Kraków
(3) Department of Industrial Computer Science, Faculty of Metals Engineering and Industrial Computer
Science, AGH University of Science and Technology, Kraków
(4) Department of Neuroanatomy, Institute of Zoology, Jagiellonian University, Kraków
9 DFT Calculations of Isomerism in Group IV-V Bis-Phenoxyimine Complexes
Zygmunt Flisak, Patrycja Suchorska
University of Opole, Faculty of Chemistry, Opole
10 Electrochemical Interactions in Bimetallic Molybdenum Nitrosyl Complexes
Incorporating µ-oxo Bridges - DFT Modeling
Klemens Noga (1), Piotr P. Romańczyk (2), Andrzej J. Włodarczyk (2) and Ewa Broclawik (3)
(1) Department of Theoretical Chemistry, Jagiellonian University, Krakow, Poland
(2) Faculty of Chemical Engineering and Technology, Cracow University of Technology, Krakow, Poland
(3) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland
11 Electron Structure and Reactivity of the Sigma Complex of Benzene and Fe(IV)O an
Model of the Cytochrome P450 Active Site
Andrzej Niedziela, Mariusz Radoń, Ewa Brocławik
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Krakow, Poland
12 Elongation Cutoff Technique at Kohn-Sham Level of Theory - Local Exchange-
Correlation Approximation
Jacek Korchowiec and Piotr de Silva
K. Gumiński Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University, Krakow
13 Exploiting Sparsity in Large Scale Quantum Chemical Computations - Sparse Data
Structures in Implementation of LT-AO-MP2 Formalism
Marcin Makowski, Grzegorz Mazur, Krzysztof Kowalczyk, Jakub Sumera
Faculty of Chemistry, Jagiellonian University, Krakow, Poland
14 Large-scale Molecular Dynamics Simulation in Pharmacology
V. Zobnina, I. Roterman
Department of Bioinformatics and Telemedicine, Collegium Medicum - Jagiellonian University, Krakow,
Poland
15 Linguistic Calculations on Cyfronet High Performance Computers
Bartosz Ziółko, Mariusz Ziółko
Department of Electronics, AGH University of Science and Technology, Poland
16 Loop Profiling Tool for HPC Code Inspection as a Method of Efficient FPGA Based
Acceleration
Marcin Pietroń (1), Paweł Russek (1,2), Kazimierz Wiatr (1,2)
(1) ACK Cyfronet AGH, Krakow
(2) Faculty of Electrical and Computer Engineering at AGH, Krakow
17 Microarray Data Analysis - two Approaches
Piwowar Monika (1), Kułaga Tomasz (2), Jadczyk Tomasz (3), Malawski Maciej (3), Matczyńska Ewa (1),
Piątkowska Weronika (3), Roterman Irena (1)
(1) Jagiellonian University - Medical College, Krakow, Poland
(2) Jagiellonian University, The Faculty of Mathematics and Computer Science at the Jagiellonian University
Krakow, Poland
(3) Institute of Computer Science, AGH University of Science and Technology, Krakow, Poland
18 New Energy Partitioning Scheme Based on the Self-consistent Configuration
Method for Subsystems
Piotr de Silva and Jacek Korchowiec
K. Gumiński Department of Theoretical Chemistry,
Faculty of Chemistry, Jagiellonian University, Kraków
19 On Acceleration of Evolutionary Algorithms Solution Process Applied to Large,
Non-liner, Constraint Optimization Problems
Janusz Orkisz, Anna Kleszcz, Maciej Głowacki
Cracow University of Technology
20 On the Importance of Memory-driven Load Balancing in Large Scale Quantum
Chemical Computations
Grzegorz Mazur, Marcin Makowski, Mateusz Brela
Faculty of Chemistry, Jagiellonian University, Krakow, Poland
21 Parallel Algorithm for Sorting Animal Pedigrees
Maciej Gierdziewicz
Agricultural University in Kraków, Faculty of Animal Sciences, Department of Genetics and Animal Breeding
22 Parallel and Distributed Calculations Supported and Managed by Relational
Database
Piotr Oramus
Department for Information Technology, Faculty of Physics, Astronomy and Applied Computer Science,
Jagiellonian University, Krakow, Poland
23 Parallel Approach for Visualizing Protein Databases
Patryk Orzechowski (1), Krzysztof Boryczko (2)
(1) AGH University of Science and Technology, Institute of Automatics, Kraków, Poland
(2) AGH University of Science and Technology, Institute of Computer Science, Kraków, Poland
24 Parallel Implementation of Local Thresholding in Mitrion-C
Tomasz Kryjak, Marek Gorgoń
Laboratory of Biocybernetics, Department of Automatics, AGH University of Science and Technology
25 Protein Engineering of the Anticancer Drug: L-Asparaginase
Marcin Krol (1), Marc N Offman (2), Shekhar Krishnan (4), Naina Patel (4), Vaskar Saha (4),
Paul A Bates (3)
(1) Department of Bioinformatics and Telemedicine, Medical College, Jagiellonian University
(2) Department of Biological Chemistry, Weizmann Institute of Science
(3) Biomolecular Modelling Laboratory, Cancer Research UK London Research Institute, Lincoln's Inn
Fields Laboratories
(4) CRUK Children's Cancer Group, Paterson Institure for Cancer Research, The University of Manchester
26 Requirements on Virtual Learning Environments Generated by the Use of Virtual
Patients
Andrzej A. Kononowicz (1) , Inga Hege (2), Martin Adler (3), Bas de Leng (4), Jeroen Donkers (4), Irena
Roterman (1)
(1) Department of Bioinformatics and Telemedicine, Faculty of Medicine, Jagiellonian University, Kraków,
Poland
(2) Medical Didactic Unit, University of Muenchen, Germany
(3) Instruct AG, Muenchen, Germany
(4) Department of Educational Development and Research, Maastricht University, The Netherlands
27 Search for Optimal OSS Hardware for Entry-level Configurations of Lustre File
System
L. Flis, P. Lasoń, M. Magrys, M. Pogoda, G. Sułkowski, M.Twardy
Academic Computer Center CYFRONET, Kraków, Poland
28 Search for Time Reversal Violation in the Decay of Free Neutron
Adam Kozela for nTRV collaboration
29 Special Purpose ParallelL Supercomputer Based on the Dynamic Lattice Liquid
Model
Jaroslaw Jung (1), Piotr Polanowski (1) and Rafał Kiełbik (2)
(1) Department of Molecular Physics, Technical University of Lodz, Poland
(2) Department of Microelectronics and Computer Science, Technical University of Lodz, Poland
30 The Vehicle–track–soil Dynamic Interaction Problem in Sequential and Parallel
Computing
Janusz Kogut, Henryk Ciurej
Institute of Structural Mechanics, Cracow University of Technology, Poland
31 The Vibronic Structures of Absorption and Magnetic Circular Dichroism (MCD) in
Low Energy 11B2u and 11B3u States of 1,4,5,8-naphtalenetetracarboxy
Dianhydride
Piotr Zazakowny, Mariusz Sterzel, Marek T. Pawlikowski
Departament of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Kraków, Poland
32 Theoretical Studies of Isomerism in Selected Ziegler-Natta Catalysts
Zygmunt Flisak
University of Opole, Faculty of Chemistry, Opole, Poland
33 Using Standard Hardware Accelerators to Decrease Computation Times in
Scientific Applications
Dawid Kuna (1) , Ernest Jamro (1,2), Paweł Russek (1,2) , Kazimierz Wiatr (1,2)
(1) ACC Cyfronet AGH
(2) Dept. of Electronics AGH
34 Virtual Grid Resource Management System with Virtualization Technology
Joanna Kosinska, Jacek Kosinski, Krzysztof Zielinski
Department of Computer Science AGH, Krakow, Poland