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7. Author Correction: An open data infrastructure for the study of anthropogenic hazards linked to georesource exploitation

Author

Tomáš Fischer, G.M. Jones, Jean Schmittbuhl, Jouni Nevalainen, Grzegorz Kwiatek, Aleksandra Pierzyna, Aglaja Blanke, Savka Dineva, Łukasz Rudziński, Tomasz Szepieniec, J. Kocot, Piotr Sałek, Dorota Olszewska, Pawel Urban, Grzegorz Mutke, Beata Orlecka-Sikora, Szymon Cielesta, Jannes Kinscher, Stanislaw Lasocki, Karolina Chodzińska, Elena Kozlovskaya, I. G. Stimpson, Izabela Dobrzycka, Alexander Garcia-Aristizabal, Jan Sileny, Grzegorz Lizurek, Jean Robert Grasso, Mariusz Sterzel, Marc Schaming, Adam Barański, Gilberto Saccorotti, and Konstantinos Michail Leptokaropoulos

Subjects
Statistics and Probability, Open data, Geography, business.industry, Environmental resource management, lcsh:Q, Library and Information Sciences, Statistics, Probability and Uncertainty, business, lcsh:Science, Computer Science Applications, Education, Information Systems
Abstract

Author Correction: An open data infrastructure for the study of anthropogenic hazards linked to georesource exploitation

Published
2020
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8. An open data infrastructure for the study of anthropogenic hazards linked to georesource exploitation

Author

Mariusz Sterzel, Marc Schaming, Karolina Chodzińska, Konstantinos Michail Leptokaropoulos, I. G. Stimpson, Tomáš Fischer, J. Kocot, Grzegorz Lizurek, Alexander Garcia-Aristizabal, Elena Kozlovskaya, Jouni Nevalainen, Jean Schmittbuhl, Gilberto Saccorotti, Piotr Sałek, Dorota Olszewska, G.M. Jones, Łukasz Rudziński, Izabela Dobrzycka, Pawel Urban, Adam Barański, Szymon Cielesta, Grzegorz Mutke, Beata Orlecka-Sikora, Jan Sileny, Jean Robert Grasso, Aglaja Blanke, Jannes Kinscher, Stanislaw Lasocki, Tomasz Szepieniec, Grzegorz Kwiatek, Savka Dineva, Aleksandra Pierzyna, Institut des Sciences de la Terre (ISTerre), Institut national des sciences de l'Univers (INSU - CNRS)-Institut de recherche pour le développement [IRD] : UR219-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Gustave Eiffel-Université Grenoble Alpes (UGA), Dynamique de la lithosphère et des bassins sédimentaires (IPGS) (IPGS-Dylbas), Institut de physique du globe de Strasbourg (IPGS), Université de Strasbourg (UNISTRA)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut national des sciences de l'Univers (INSU - CNRS)-Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS), GeoForschungsZentrum - Helmholtz-Zentrum Potsdam (GFZ), and Istituto Nazionale di Geofisica e Vulcanologia

Subjects
Statistics and Probability, Service (systems architecture), Public awareness of science, 010504 meteorology & atmospheric sciences, Underground mining (hard rock), Open-pit mining, [SDU.STU]Sciences of the Universe [physics]/Earth Sciences, Library and Information Sciences, 010502 geochemistry & geophysics, 01 natural sciences, Article, Education, Hazardous waste, G1, 11. Sustainability, Citizen science, lcsh:Science, Author Correction, Seismology, 0105 earth and related environmental sciences, GE, business.industry, Tectonics, Environmental resource management, Computer Science Applications, Open data, Geophysics, Thematic map, 13. Climate action, Environmental science, lcsh:Q, Statistics, Probability and Uncertainty, business, Information Systems
Abstract

Mining, water-reservoir impoundment, underground gas storage, geothermal energy exploitation and hydrocarbon extraction have the potential to cause rock deformation and earthquakes, which may be hazardous for people, infrastructure and the environment. Restricted access to data constitutes a barrier to assessing and mitigating the associated hazards. Thematic Core Service Anthropogenic Hazards (TCS AH) of the European Plate Observing System (EPOS) provides a novel e-research infrastructure. The core of this infrastructure, the IS-EPOS Platform (tcs.ah-epos.eu) connected to international data storage nodes offers open access to large grouped datasets (here termed episodes), comprising geoscientific and associated data from industrial activity along with a large set of embedded applications for their efficient data processing, analysis and visualization. The novel team-working features of the IS-EPOS Platform facilitate collaborative and interdisciplinary scientific research, public understanding of science, citizen science applications, knowledge dissemination, data-informed policy-making and the teaching of anthropogenic hazards related to georesource exploitation. TCS AH is one of 10 thematic core services forming EPOS, a solid earth science European Research Infrastructure Consortium (ERIC) (www.epos-ip.org).

Published
2020
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10. Molecular Dynamics Computational Study of the 199Hg−199Hg NMR Spin−Spin Coupling Constants of [Hg−Hg−Hg]2+ in SO2 Solution

Author

Jochen Autschbach and Mariusz Sterzel

Subjects
Coupling constant, Molecular dynamics, Colloid and Surface Chemistry, Computational chemistry, Chemistry, Isotropy, Density functional theory, General Chemistry, Spin (physics), Biochemistry, Molecular physics, Catalysis
Abstract

The isotropic one−bond and two−bond 199Hg−199Hg nuclear magnetic spin−spin coupling constants (J-couplings) of [Hg−Hg−Hg]2+ were calculated using density functional theory, the zeroth−order regular...

Published
2007
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11. Toward an Accurate Determination of 195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters

Author

Jochen Autschbach and Mariusz Sterzel

Subjects
Orbital-free density functional theory, Chemistry, Chemical shift, Inorganic Chemistry, symbols.namesake, Chemical physics, Quantum mechanics, symbols, Molecule, Density functional theory, Physics::Chemical Physics, Physical and Theoretical Chemistry, Solvent effects, Hamiltonian (quantum mechanics), Quantum, Basis set
Abstract

Density functional theory using the zero-order regular approximate two-component relativistic Hamiltonian has been applied to calculate the 195Pt chemical shifts for the complexes [PtCl6]2-, [PtCl4]2-, and [Pt2(NH3)2Cl2((CH3)3CCONH)2(CH2COCH3)]Cl. It is demonstrated that, in contrast to recent findings by other authors, platinum chemical shift calculations require not only a basis set beyond polarized triple-zeta quality for the metal atom but also, in principle, the consideration of explicit solvent molecules in addition to a continuum model for the first two complexes. We find that the inclusion of direct solvent-solute interactions at the quantum mechanical level is important for obtaining reasonable results despite that fact that these solvent effects are rather nonspecific. The importance of solvent effects has also implications on how experimental data should be interpreted. Further, in contrast to several previous studies of heavy-metal NMR parameters, functionals beyond the local density approximation were required both in the geometry optimization and the NMR calculations to obtain reasonable agreement between the computed and experimental NMR data. This comes with the disadvantage, however, of increased Pt-ligand bond distances leading to less good agreement with experiment for structural data. A detailed analysis of the results for the two chloroplatinate complexes is presented. The same computational procedure has then been applied to the dinuclear Pt(III) complex. Chemical shifts have been calculated with respect to both [PtCl6]2- and [PtCl4]2- chosen as the NMR reference, yielding good agreement with experiment. The determination of preferred solvent locations around the complexes studied turned out to be important for reproducing experimental data.

Published
2006
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12. The absorption and fluorescence study of 1,4,5,8-naphthalenetetracarboxy diimides in their low-energy 1 and 1 electronic states. The Franck–Condon analysis in terms of CASSCF method

Author

Mariusz Pilch, J Gawroński, Marek T. Pawlikowski, P. Skowronek, and Mariusz Sterzel

Subjects
Absorption spectroscopy, General Physics and Astronomy, Electronic structure, Fluorescence, Molecular physics, Molecular electronic transition, Electronic states, chemistry.chemical_compound, chemistry, Computational chemistry, Diimide, Molecule, Physical and Theoretical Chemistry, Absorption (electromagnetic radiation)
Abstract

The electronic structure of the low-energy states of 1,4,5,8-naphthalenetetracarboxy diimide ( 1 ) is investigated in terms of CASSCF method. At this level of approximation the Franck–Condon (FC) parameters were evaluated for the 13 totally symmetric modes of ( 1 ) molecule in its dipole-allowed low-energy 1 1 B 2 u and 1 1 B 3 u electronic states. These parameters are then employed to simulate the vibrational structures of absorption and fluorescence spectra of N , N ′ -dibutyl ( 2 ) and N , N ′ -bis-hydroxypropyl ( 3 ) derivatives of naphthyl diimides measured in the region corresponding to the low-energy 1 1 A g → 1 1 B 2 u and 1 1 A g → 1 1 B 3 u overlapping transitions.

Published
2002
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13. The Franck–Condon effect in the lowest energy state of tetracyanoquinodimethane anion. The resonance Raman studies in terms of density functional theory

Author

Marek T. Pawlikowski, Mariusz Sterzel, and Tadeusz Andruniów

Subjects
Chemistry, Resonance Raman spectroscopy, Analytical chemistry, Resonance, Tetracyanoquinodimethane, Molecular physics, Spectral line, Ion, chemistry.chemical_compound, symbols.namesake, symbols, Density functional theory, Raman spectroscopy, Spectroscopy, Excitation
Abstract

The absorption and resonance Raman (RR) excitation profiles (EPs) of ν 2 =2192 cm −1 , ν 4 =1389 cm −1 , ν 5 =1195 cm −1 and ν 9 =336 cm −1 fundamentals in the excitation region corresponding to 1 2 B 1g →1 2 B 2u transition in the tetracyanoquinodimethane (TCNQ) anion are studied in terms of vibronic model based on the Franck–Condon (FC) effect. The studies are carried out in terms of the local spin density Vosco–Wilk–Nusair (VWN) and the nonlocal spin density Becke–Perdew (BP) density functional theory (DFT) scheme applied with the double numerical functions augmented by polarization functions (DNP). The BP/DNP method leads to FC parameters, which only roughly correspond to those required to reconstruct the absorption and RR spectra. On the other hand, the VWN method is shown to offer reasonable, even if approximate, scheme to study the RR spectra of the TCNQ anion under resonance with the 1 2 B 1g →1 2 B 2u transition.

Published
1999
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14. A Framework for Domain-Specific Science Gateways

Author

Tomasz Grabarczyk, H. Siejkowski, Tomasz Szepieniec, J. Kocot, Piotr Iwo Wójcik, Mariusz Sterzel, Michał Trzeciak, and Maciej Golik

Subjects
World Wide Web, Focus (computing), Work (electrical), Computer science, Computation, Personal computer, Key (cryptography), Use case, Science gateway, Data science, Domain (software engineering)
Abstract

While modern Federated Computing Infrastructures --- Grids, Clouds and other technologies --- continuously increase their computing power, their use for research still stays lower than desired. The authors' diagnosis of this problem is a technology barrier hard to overcome to people who want to focus only on science. The federated infrastructures are difficult to use not only due to the physical distribution of the resources and, thus, need for remote access, but, mainly, due to the fact that everyday patterns of interaction with a computer cannot be directly used for these resources. The way of performing computing operations on them is different than the usual way the scientists do their research using laptops or personal computers. The authors claim that the key to increase the use of modern federated infrastructures for science is making the processing on these infrastructures resemble using a personal computer. The paper collects requirements from different scientific use cases and, from these requirements, derives a processing model that could satisfy all of them, thus, allowing to build a system, in which computations on large infrastructures can be similar to everyday work. This model is implemented by a framework for creating Science Gateways --- InSilicoLab.

Published
2014
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15. Comprehensive Support for Chemistry Computations in PL-Grid Infrastructure

Author

J. Kocot, Tomasz Szepieniec, Klemens Noga, Andrzej Eilmes, Maciej Golik, and Mariusz Sterzel

Subjects
Focus (computing), Software, business.industry, Computer science, Computation, e-Science, Trajectory, Chemistry (relationship), Software engineering, business, Grid, Data preparation, Computational science
Abstract

InSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users in chemistry computations on grid infrastructure. The tools are designed to help the user at all stages of calculations --- from the software choice and input data preparation, through job submission and monitoring to the retrieval of output files and analysis of results. General Quantum Chemistry experiment helps in launching QC computations on PL-Grid. A specialized tool --- Trajectory Sculptor --- is designed for manipulations with Molecular Dynamics trajectories and large sets of molecular structures in sequential computational experiments. QC Advisor collects information about availability of different computational methods in quantum-chemical programs and supports preparation of input files for the most popular software. The main idea behind the tools described in the paper is to reduce the effort needed to set-up the calculations, allowing users to focus on scientific content of their work.

Published
2014
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16. Domain-Specific Services in Polish e-Infrastructure

Author

Łukasz Dutka, Tomasz Szepieniec, Jacek Kitowski, Kazimierz Wiatr, Robert Pająk, and Mariusz Sterzel

Subjects
Engineering, Risk analysis (engineering), business.industry, Management science, Information technology management, E infrastructure, Services computing, Scientific experiment, Technological advance, business, Competence (human resources)
Abstract

Modern e-infrastructures provide huge computational power and storage capacities to their users. While increasing capacity and progressing with technological advancement is gradually ceasing to be a problem, making these infrastructures easy-to-use for their users is still a challenge. The barrier the users have to overcome to use an e-infrastructure in their scientific experiments is still high --- it is almost impossible to do this without prior training on the infrastructure usage and without knowledge of UNIX-like systems. At the same time, the user is offered more and more easy to use tools in many other fields. The increasing gap between the users' skills and competence required to effectively use the e-infrastructure services needs to be bridged with ai¾źnew layer of services which are specific to a given domain of science and more easy to use by researchers. The paper introduces the foundations of the PL-Grid Infrastructure, the objectives of the PLGrid Plus project and shortly describes several sample domain-specific services and tools, developed and deployed in the Polish computational e-infrastructure to overcome the aforementioned problems.

Published
2014
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17. Development of Polish Infrastructure for Advanced Scientific Research - Status and Current Achievements

Author

Lukasz Dutka, Zofia Mosurska, Jacek Kitowski, Robert Pajak, Tomasz Szepieniec, and Mariusz Sterzel

Subjects
Engineering management, Development (topology), Grid computing, Management science, Computer science, Scale (chemistry), Grid resources, Grid, computer.software_genre, computer, Domain (software engineering), National Grid
Abstract

Big science needs synergistic approach from theory, experiment and computations. Significance of the computational science is still on its way up due to the importance of results concerning features of extreme time and space scales as well as of multiscale phenomena being a subject of current research. These needs have been recognized internationally and one of the activities undertaken in the last decade is the European Grid Infrastructure, consolidating national efforts on computational infrastructures developed under National Grid Initiatives (NGI). In the paper we present the way of building Polish NGI established for Polish scientists, allowing them to conduct interdisciplinary research on a national scale, and giving them transparent access to international grid resources via affiliated international grid infrastructures. The approach applied in setting up this e-infrastructure ensured integration with other similar platforms around the world, recently with special focus on domain specific solutions.

Published
2013
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18. Introducing the CTA concept

Author

A. Mathieu, R. G. Wagner, K. Panagiotidis, S Rosier Lees, Julien Rousselle, M. Gómez Berisso, Michela Uslenghi, Stephen Maxfield, R. C. Shellard, Ivica Puljak, T. Le Flour, Thomas Schanz, Tobias C. Walther, Juanan Aguilar, Pierre Colin, M. Chikawa, N. Fouque, Mosè Mariotti, G. Fontaine, Merja Tornikoski, V. Diez-Blanco, Enrico Giro, A. Krepps, G. Koss, J. M. Martin, Sergio Billotta, E. de Oña Wilhelmi, Keitaro Takahashi, S. Buson, P. Brook, S. Steiner, M. Dyrda, Joseph Silk, Sera Markoff, P. Lubinski, U. Schwanke, Sauvik Bhattacharyya, J. Ripken, T. Haubold, C. Zurbach, H. Wetteskind, R. Hermel, J. Darling, J. Nicolau-Kukliński, Konstancja Satalecka, M. Videla, Stefan Funk, P. Conconi, S. Bajtlik, Lukasz Stawarz, J. M. Paredes, K. Reitberger, Stefan Wagner, Teresa Mineo, David Kieda, G. Pareschi, Shigeto Kabuki, Makoto Sawada, Antonio Stamerra, Rodolfo Canestrari, N. Baby, G. Crimi, P. Kostka, J. Grube, R. Zanin, I. K. Kominis, L. Mc Comb, R. Sternberger, M. Fesquet, M. Tokarz, David Fink, Daniela Dorner, N. Hamer Heras, A. Moralejo Olaizola, M. de Naurois, Diego F. Torres, Claes Fransson, K. Nishijima, Yutaka Fujita, L. Fresnillo, B. García, R. Kossakowski, A. Masserot, H. von Gunten, Alkiviadis F. Bais, Ciro Bigongiari, A. Saggion, G. Papyan, I. Mrusek, K. Farakos, J. Michałowski, A. Franckowiak, Fernando Martinez, M. Doert, R. Wawrzaszek, Michele Doro, L. Sapozhnikov, Claudia Lavalley, D. Thuermann, A.A. Zdziarski, Cristina Knapic, Karen Byrum, N. Neyroud, Petr Schovanek, W. Domainko, D. Kastana, E. Birsin, Adrian Biland, F. Sánchez, Alexandre Marcowith, M. Errando, R. L. C. Starling, J. Schultze, A. Weinstein, B. B. Singh, Yassir Moudden, Jelena Aleksić, C. L. Naumann, V. Waegebaert, M. Shayduk, U. F. Katz, Gianpiero Tagliaferri, M. Schroedter, A. Vollhardt, O. Reimann, Hideyuki Ohoka, Vincenzo Testa, C. Jablonski, Tsuguya Naito, J. Schäfer, Stavros Maltezos, A. Wierzcholska, P. Wawer, L. Nellen, F. Mirabel, Tatsuo Yoshida, P. H. Carton, Nina Nowak, L. Platos, Riccardo Rando, P. P. Krueger, R. Wischnewski, W. Romaszkan, E. Fede, Martino Marisaldi, Markus Gaug, Richard Willingale, J. H. Buckley, U. De AlmeidaBarres, J. Knapp, Saverio Lombardi, D. della Volpe, A. Herrero, A. Bottani, E. Delagnes, Martin J. Hardcastle, C. Morello, Anna Lipniacka, T. Greenshaw, M. Renaud, Giancarlo Cusumano, Jonathan Biteau, M. Sowiński, J. R. T. de Mello Neto, T. B. Humensky, Michael G. Richer, G. Parks, G. Grasseau, H. Baba, Gino Tosti, Damir Lelas, H. Krawzcynski, David Paneque, M. Barcelo, R. Dickherber, P. Ferrando, Shinji Hara, D. Florin, Hideaki Katagiri, T. Shibata, Fuyuki Tokanai, N. A. McCubbin, J. Gomez-Ortega, D. Nakajima, A. Liolios, P. Laporte, Orjan Dale, A. Sillanpää, Dainis Dravins, Timothée Grégoire, Nu. Komin, A. Mihailidis, L. Sidoli, Shiu-Hang Lee, A. W. Chen, J. M. Illa, A. Kuznetsov, P. Munar-Adrover, D. Dominis Prester, Marcos Daniel Actis, Abraham D. Falcone, L. Journet, D. Hadasch, N. Galante, A. Murphy, C. J. Todero Peixoto, S. Wiesand, A. Aravantinos, A. C. Rovero, J. L. Dournaux, P. Romano, M. Hrabovsky, R. de los Reyes Lopez, M. Ostrowski, J. Pallota, Geza Gyuk, Petar Temnikov, R. Dubois, Jan Ebr, R. Koul, David J. Smith, S. Schwarzburg, P. Manigot, Chad Finley, Tarek M. Hassan, Giuseppe Sottile, Evgeni Ovcharov, P. J. Rajda, F. Krennrich, Peter L. Moore, W. B. Focke, W. Bednarek, Elena Amato, Kazunori Kohri, J. Gamez-Garcia, I. Oya, A. Shibuya, German Hermann, William H. Lee, Dorota Sobczyńska, X. Zhou, C. Balkowski, G. Vallejo, M. Hayashida, M. Bitossi, Loukas Vlahos, H. Lockart, N. Geffroy, L. Tibaldo, Marek Jamrozy, Luke O'c. Drury, Pratik Majumdar, P. Sutcliffe, S. Schlenstedt, M. Palatka, Christophe Champion, H. Ueno, M. Rupiński, P. Giommi, J. Schwarz, G. Pühlhofer, Takashi Saito, W. van Driel, C. van Eldik, Q. Xiong, Yasuo Fukui, A. Donat, A. Ibarra, R. S. Warwick, Michiko Ohishi, A. W. Smith, J.-P. Lenain, Aion Viana, Terry Ashton, Guillaume Dubus, Jacek Niemiec, K. Kodani, Luis Ángel Tejedor, A. Wörnlein, Takanori Yoshikoshi, Masahiro Teshima, W. Gäbele, Ll. Font, Olaf Reimer, J. F. Valdés-Galicia, Lucy Fortson, J. P. Osborne, Mattia Fornasa, Keith Bechtol, Masayuki Tanaka, Shigehiro Nagataki, M. Rataj, M. Ribordy, Emmanuel Moulin, I. de la Calle, K. Winiarski, C. Jeanney, I. Mognet, I. Vegas, C. Juffroy, Yutaka Ohira, A. Jacholkowska, Matthew Wood, A. E. Suárez, J. Bähr, K. M. Schure, J. Maya, M. Dafonseca, J. Tasan, R. Sugawara, M. Bourgeat, A. Mancilla, D. Pelat, Olga Botner, D. Nedbal, G. Depaola, Robert Wagner, T. Okuda, H. Arnaldi, Josep Martí, P. Corona, T. Bonev, D. Yelos, J. Sieiro, V. Scalzotto, Jacco Vink, D. Languignon, Marco Ajello, J. Vandenbrouke, Philipp Mertsch, M. Mordalska, P. Wegner, P. Ziółkowski, P. T. O'Brien, A. Nozato, Robert D. Preece, B. Huber, Matteo Balbo, J.R. Bogart, R. Kankanyan, K. Mori, T. Jogler, Seth Digel, Claudio Vuerli, Hiromitsu Takahashi, Thomas Lohse, K. Saito, A. W. Borgland, Elisa Prandini, Helene Sol, Ryan Heller, M. Bogdan, D. Dumas, M. Stodulski, Y. Awane, Piercarlo Bonifacio, Pedro L. Luque-Escamilla, Judith H. Croston, Fabio Pizzolato, P. M. Chadwick, M. K. Daniel, Riccardo Paoletti, Reiko Orito, Katsuaki Asano, R. Frei, G. Disset, Valerie Connaughton, Juhani Huovelin, Hiroyasu Tajima, S. Vercellone, F. Feinstein, G. Decerprit, Riccardo Smareglia, S. Spyrou, Gustavo E. Romero, J. Shi, J. Carr, N. Girard, Dirk L. Hoffmann, Andreas Zech, Markus Boettcher, Osvaldo Catalano, Akira Okumura, M. Dohmke, C. Föhr, Sabrina Casanova, R. A. Cameron, Jan Conrad, K. Umehara, K. K. Yadav, A. Paizis, John L. Quinn, L. Pogosyan, C. Farnier, William J. Potter, Domenico Impiombato, Tadashi Kifune, Jonathan Granot, Gernot Maier, M. Cieślar, S. Palanque, G.W. Fraser, J. Prast, R. Bose, Heidi Sandaker, G. Lamanna, Dusan Mandat, J.F. Glicenstein, J. Harris, D. Naumann, J. Ziolkowski, Michał Szanecki, C. Delgado, J. Kocot, W. Lustermann, Sabine Elles, J. Schmoll, L. Gérard, M. López, Norita Kawanaka, V. Gika, B. Lieunard, A. Pichel, Martin Pohl, Mariusz Sterzel, S. Vincent, Paolo De Coppi, J. Lande, O. Blanch Bigas, Gianluca Giavitto, Yusuke Konno, Julian Sitarek, M. Panter, P.-O. Petrucci, F. Henault, M. Prouza, Philip Kaaret, Josep Colomé, Luciano Nicastro, German Martinez, L. Gebremedhin, J. M. Yebras, Apostolos Mastichiadis, A. S. Madhavan, Thomas J. Maccarone, K. Berger, R. Buehler, P. Jean, N. Sartore, F. Toussenel, Aris Karastergiou, W. Kluźniak, A. Djannati-Ataï, S. J. Fegan, Louis Antonelli, A. González Muñoz, J. Berdugo, S. S. Upadhya, M. Sidz, F. Mottez, Patrick Vogler, F. Di Pierro, Wystan Benbow, B. Sacco, L. Chiappetti, J. Dumm, R. Firpo Curcoll, David Gascon, V. Boccone, J. Krause, J. P. Avernet, B. Peyaud, B. De Lotto, Ana Babić, T. O. B. Schmidt, I. M. McHardy, T. Schweizer, S. P. Wakely, Daniel Gall, Frank M. Rieger, E. Sant'Ambrogio, M. Kagaya, P. Vincent, R. C. Rannot, Sandro Mereghetti, A. De Angelis, M. Scarcioffolo, R. White, G. H. Sembroski, Takeshi Nakamori, C. Medina, M. A. De Oliveira Leigui, Subir Sarkar, A. Marszałek, Reshmi Mukherjee, K. Nakayama, A. Fiasson, S. Giarrusso, T. Bernardino, J. P. Finley, D. Neise, L. O. Takalo, F. Grañena, Nikola Godinovic, H. Sasaki, P. Zychowski, Francesco Dazzi, B. Courty, A. Basili, Vitaly Neustroev, B. Khélifi, T. Glanzman, M. Trifoglio, Regis Terrier, R. A. Ong, E. M. Santos, M. Minuti, Thomas Bretz, R. Moderski, J. Kushida, S. Royer, Emilio Molinari, Etienne Lyard, J. Houles, Juan Abel Barrio, T. Lerch, S. Rivoire, T. Kishimoto, M. Cailles, M. Casiraghi, Nikolaos Stergioulas, J. Gaweda, S. Koyama, Ingomar Allekotte, E. Ismailova, Elina Giannakaki, S. Schwemmer, Ryo Yamazaki, G. Fasola, Christoph Deil, Jose Luis Contreras, T. Bird, Miguel A. Sánchez-Conde, J. Dick, E. Edy, D. Parsons, R. Pyzioł, R. Mirzoyan, Manjuli R. Sharma, J. Borkowski, Jonathan S. Lapington, Cameron B Rulten, Rino Bandiera, Volker Beckmann, Jun Kakuwa, Dimitris Balis, Kenji Toma, Anna Barnacka, Andrea Santangelo, L. Padilla, Peter Eger, G. Decock, Karol Seweryn, N. Sakaki, Darko Veberič, Andrea Bulgarelli, B. Rudak, M. Pérez, H. Koppel, Felix Spanier, M. I. Martínez, D. Horville, Marco Molinaro, R. Walter, P. Ramon, S. Brau-Nogue, J. Camprecios, K. Kärcher, John H. Seiradakis, S. Criswell, D. J. Leopold, V. J. Guarino, R. Gredig, S. Vorobiov, Viktor Gruev, Gareth Hughes, Daniele Spiga, Quirin Weitzel, N. Håkansson, Susumu Inoue, U. Straumann, Juan Cortina, B. Behera, Jürgen Knödlseder, Daniel Nieto, Tomasz Szepieniec, H. Prokoph, Jerzy Grygorczuk, G. De La Vega, Jim Hinton, E. Chabanne, M. Mahabir, R. Krobot, M. Capalbi, Miroslav Pech, C. Díaz, J. Ludwin, F. Gianotti, Garret Cotter, Claudio Melioli, Hiroaki Yamamoto, C. Veyssiere, Kunihito Ioka, S. Sun, J. M. Parraud, L. Rob, Felix Aharonian, G. Maneva, D. Melkumyan, T. Schwab, J. Kasperek, J. M. Huet, E. 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M., Santo, A., Sanuy, L., Sapozhnikov, S., Sarkar, N., Sartore, H., Sasaki, K., Satalecka, M., Sawada, V., Scalzotto, V., Scapin, M., Scarcioffolo, J., Schafer, T., Schanz, S., Schlenstedt, R., Schlickeiser, T., Schmidt, J., Schmoll, P., Schovanek, M., Schroedter, C., Schultz, J., Schultze, A., Schulz, K., Schure, T., Schwab, U., Schwanke, J., Schwarz, S., Schwarzburg, T., Schweizer, S., Schwemmer, A., Segreto, G. H., Sembroski, K., Seweryn, M., Sharma, M., Shayduk, R. C., Shellard, J., Shi, T., Shibata, A., Shibuya, E., Shum, L., Sidoli, M., Sidz, J., Sieiro, M., Sikora, J., Silk, A., Sillanpaa, B. B., Singh, J., Sitarek, C., Skole, R., Smareglia, A., Smith, D., Smith, J., Smith, N., Smith, D., Sobczynska, H., Sol, G., Sottile, M., Sowinski, F., Spanier, D., Spiga, S., Spyrou, V., Stamatescu, A., Stamerra, R., Starling, L., Stawarz, R., Steenkamp, C., Stegmann, S., Steiner, N., Stergioula, R., Sternberger, M., Sterzel, F., Stinzing, M., Stodulski, U., Straumann, E., Strazzeri, L., Stringhetti, A., Suarez, M., Suchenek, R., Sugawara, K. . ., H., S., Sun, A. D., Supanitsky, T., Suric, P., Sutcliffe, J., Syke, M., Szanecki, T., Szepieniec, A., Szostek, G., Tagliaferri, H., Tajima, H., Takahashi, K., Takahashi, L., Takalo, H., Takami, C., Talbot, J., Tammi, M., Tanaka, S., Tanaka, J., Tasan, M., Tavani, L. A., Tejedor, I., Telezhinsky, P., Temnikov, C., Tenzer, Y., Terada, R., Terrier, M., Teshima, V., Testa, D., Tezier, D., Thuermann, L., Tibaldo, O., Tibolla, A., Tiengo, M., Tluczykont, C. J., Todero, F., Tokanai, M., Tokarz, K., Toma, K., Torii, M., Tornikoski, D. F., Torre, M., Torre, G., Tosti, T., Totani, C., Toussenel, G., Tovmassian, P., Travnicek, M., Trifoglio, I., Troyano, K., Tsingano, H., Ueno, K., Umehara, S. S., Upadhya, T., Usher, M., Uslenghi, J. F., Valdes Galicia, P., Vallania, G., Vallejo, W. v., Driel, C. v., Eldik, J., Vandenbrouke, J., Vanderwalt, H., Vankov, G., Vasileiadi, V., Vassiliev, D., Veberic, I., Vega, S., Vercellone, S., Vergani, C., Veyssiere, J. P., Vialle, A., Viana, M., Videla, P., Vincent, S., Vincent, J., Vink, N., Vlahaki, L., Vlaho, P., Vogler, A., Vollhardt, H. . ., P., S., Vorobiov, C., Vuerli, V., Waegebaert, R., Wagner, R. G., Wagner, S., Wagner, S. P., Wakely, R., Walter, T., Walther, K., Warda, R., Warwick, P., Wawer, R., Wawrzaszek, N., Webb, P., Wegner, A., Weinstein, Q., Weitzel, R., Welsing, M., Werner, H., Wetteskind, R., White, A., Wierzcholska, S., Wiesand, M., Wilkinson, D. A., William, R., Willingale, K., Winiarski, R., Wischnewski, L., Wisniewski, M., Wood, A., Woernlein, Q., Xiong, K. K., Yadav, H., Yamamoto, T., Yamamoto, R., Yamazaki, S., Yanagita, J. M., Yebra, D., Yelo, A., Yoshida, T., Yoshida, T., Yoshikoshi, V., Zabalza, M., Zacharia, A., Zajczyk, R., Zanin, A., Zdziarski, A., Zech, A., Zhao, X., Zhou, K., Zietara, J., Ziolkowski, P., Ziolkowski, V., Zitelli, C., Zurbach, P., Zychowski, Laboratoire d'Annecy de Physique des Particules (LAPP/Laboratoire d'Annecy-le-Vieux de Physique des Particules), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), AstroParticule et Cosmologie (APC (UMR_7164)), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Université Paris Diderot - Paris 7 (UPD7), APC - Astrophysique des Hautes Energies (APC - AHE), PSL Research University (PSL)-PSL Research University (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Dipartimento di Astronomia, Universita degli Studi di Bologna, Università di Bologna [Bologna] (UNIBO)-Università di Bologna [Bologna] (UNIBO), Centre de Physique des Particules de Marseille (CPPM), Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Aix Marseille Université (AMU), Institut de Recherches sur les lois Fondamentales de l'Univers (IRFU), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, CTA, Laboratoire Univers et Théories (LUTH (UMR_8102)), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Galaxies, Etoiles, Physique, Instrumentation (GEPI), Laboratoire d'Annecy de Physique des Particules (LAPP), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Aix Marseille Université (AMU)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Dipartimento di Astronomia, Universita degli Studi di Bologna, Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO)-Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), and High Energy Astrophys. & Astropart. Phys (API, FNWI)

Subjects
Next generation Cherenkov telescopes, Ciencias Físicas, 01 natural sciences, 7. Clean energy, TeV GAMMA-RAY ASTRONOMY, Observatory, Air showers, HESS, Cherenkov Telescopes, 010303 astronomy & astrophysics, MISSION, SUPERNOVA REMNANT W44, TELESCOPE, ASTRONOMY, EMISSION, Physics, ta213, [SDU.ASTR.HE]Sciences of the Universe [physics]/Astrophysics [astro-ph]/High Energy Astrophysical Phenomena [astro-ph.HE], Settore FIS/01 - Fisica Sperimentale, Astrophysics::Instrumentation and Methods for Astrophysics, TeV gamma-ray astronomy, ddc:540, CIENCIAS NATURALES Y EXACTAS, [PHYS.ASTR.HE]Physics [physics]/Astrophysics [astro-ph]/High Energy Astrophysical Phenomena [astro-ph.HE], [PHYS.ASTR.IM]Physics [physics]/Astrophysics [astro-ph]/Instrumentation and Methods for Astrophysic [astro-ph.IM], Air shower, AIR SHOWERS, Astrophysics::High Energy Astrophysical Phenomena, 0103 physical sciences, Preparatory phase, ta115, TeV gamma-ray astronomy Air showers Cherenkov Telescopes, 010308 nuclear & particles physics, business.industry, CHERENKOV TELESCOPES, Física, Astronomy, Institut für Physik und Astronomie, Astronomy and Astrophysics, ASTROFÍSICA, Cherenkov Telescope Array, [SDU.ASTR.IM]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Instrumentation and Methods for Astrophysic [astro-ph.IM], Astronomía, Design study, Telecommunications, business
Abstract

The Cherenkov Telescope Array (CTA) is a new observatory for very high-energy (VHE) gamma rays. CTA has ambitions science goals, for which it is necessary to achieve full-sky coverage, to improve the sensitivity by about an order of magnitude, to span about four decades of energy, from a few tens of GeV to above 100 TeV with enhanced angular and energy resolutions over existing VHE gamma-ray observatories. An international collaboration has formed with more than 1000 members from 27 countries in Europe, Asia, Africa and North and South America. In 2010 the CTA Consortium completed a Design Study and started a three-year Preparatory Phase which leads to production readiness of CTA in 2014. In this paper we introduce the science goals and the concept of CTA, and provide an overview of the project., La lista completa de autores puede consultarse en el documento o en la página web de la revista., Facultad de Ingeniería

Published
2013
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19. InSilicoLab – Managing Complexity of Chemistry Computations

Author

Daniel Harezlak, Mariusz Sterzel, J. Kocot, Klemens Noga, and Tomasz Szepieniec

Subjects
Focus (computing), Software, Theoretical computer science, business.industry, Computer science, Realisation, Complexity management, e-Science, Architecture, Software engineering, business, Grid, Domain (software engineering)
Abstract

InSilicoLab is an application portal designed to support in silico experiments by easily running computational software on Grids. Unlike manual job submission or grid portals, InSilicoLab enables its users to run complex computations without technical knowledge of how to operate the grid resources. Instead, the users may focus only on the information and activities relevant to their research. This paper is a result of a feasibility study of applying the InSilicoLab concept to the domain of computational chemistry. It, therefore, includes a study of chemistry computations and their realisation in InSilicoLab, as well as a description of the generic architecture of the environment.

Published
2012
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20. The vibronic structures of absorption and magnetic circular dichroism (MCD) in the low energy $1^{1}B_{2u}$ and $1^{1}B_{3u}$ states of 1,4,5,8-naphthalenetetracarboxy dianhydride : the analysis in terms of DFT and CASSCF methods

Author

Piotr Zazakowny, Marek T. Pawlikowski, and Mariusz Sterzel

Subjects
Chloroform, Magnetic circular dichroism, Analytical chemistry, General Physics and Astronomy, Chemical reaction, Spectral line, Solvent, chemistry.chemical_compound, chemistry, Physical chemistry, Molecule, Density functional theory, Physical and Theoretical Chemistry, Absorption (electromagnetic radiation)
Abstract

The magneto-optical properties in low energy 1 1 B 2u and 1 1 B 3u states of 1,4,5,8-naphthalenetetracarboxy dianhydride (NTCDA) are examined in terms of time-dependent density functional theory at TD-B3LYP/aug-cc-pVDZ and TD-SVWN/aug-cc-pVDZ levels. The Franck–Condon (FC) analysis performed for two 1 1 A g → 1 1 B 2u and 1 1 A g → 1 1 B 3u overlapping transitions led to excellent agreement between the theory and experiment providing that the calculated absorption and MCD spectra are confronted with those measured in chloroform. We argue that absorption and MCD spectra measured in ethanol solution and already known in literature do not characterize NTCDA molecule. Rather, these spectra diagnose a product of chemical reaction between NTCDA and ethanol solvent.

Published
2009

21. Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution

Author

Jochen, Autschbach and Mariusz, Sterzel

Abstract

The isotropic one-bond and two-bond 199Hg-199Hg nuclear magnetic spin-spin coupling constants (J-couplings) of [Hg-Hg-Hg]2+ were calculated using density functional theory, the zeroth-order regular approximation (ZORA) to treat relativistic effects, and Born-Oppenheimer molecular dynamics (BOMD) including SO2 molecules explicitly for the description of solvent effects. The final BOMD average of 150 kHz for 1J (199Hg-199Hg) agrees well with the experimental spin-spin coupling of 140 kHz measured in liquid SO2, while computations not considering explicit solvation at the quantum-mechanical level yielded one-bond coupling constants between 230 and 260 kHz. The two-bond coupling is similarly strongly affected by solvent effects. An analysis of the BOMD data shows that the effect is mainly due to close contacts between the terminal Hg atoms of [Hg-Hg-Hg]2+ and the solvent's oxygen atoms. The results highlight the importance of solvent effects for the NMR parameter of heavy metals and demonstrate the usefulness of treating such solvent effects with the help of molecular dynamics-based averaging.

Published
2007

22. The electronic absorption study of imide anion radicals in terms of time dependent density functional theory

Author

Mariusz Sterzel, Marek T. Pawlikowski, and Marcin Andrzejak

Subjects
Anions, Time Factors, Free Radicals, Absorption spectroscopy, imide anion radicals, Electrons, Electronic structure, Imides, Photochemistry, Vibration, Analytical Chemistry, Phthalimide, chemistry.chemical_compound, time dependent density functional theory, Molecule, Imide, Instrumentation, Spectroscopy, Molecular Structure, Spectrum Analysis, Time-dependent density functional theory, electronic structure, Atomic and Molecular Physics, and Optics, chemistry, Absorption (chemistry), Excitation
Abstract

The absorption spectra of the N-(2,5-di-tert-butylphenyl) phthalimide (1−), N-(2,5-di-tert-butylphenyl)-1,8-naphthalimide (2−) and N-(2,5-di-tert-butylphenyl)-perylene-3,4-dicarboximide (3−) anion radicals are studied in terms of time dependent density functional theory (TDDFT). For these anion radicals a large number electronic states (from 30 to 60) was found in the visible and near-IR regions (5000–45000 cm−1). In these regions the TD/B3LYP treatment at the 6–1+G* level is shown to reproduce satisfactorily the empirical absorption spectra of all three anion radicals studied. The most apparent discrepancies between purely electronic theory and the experiment could be found in the excitation region corresponding to D0→D1 transitions in the 2− and 3− molecules. For these species we argue that the structures seen in the lowest energy part of the absorptions of the 2− and 3− species are very likely due to Franck–Condon (FC) activity of the totally symmetric vibrations not studied in this Letter.

Published
2005

23. Absorption and magnetic circular dichroism (MCD) studies of 1,4,5,8-naphthalenetetracarboxy diimides in terms of CASSCF method and FC theory

Author

Marek T. Pawlikowski, J Gawroński, Mariusz Sterzel, and Marcin Andrzejak

Subjects
Magnetic circular dichroism, Chemistry, General Physics and Astronomy, Dichroism, Chromophore, Photochemistry, Spectral line, Crystallography, chemistry.chemical_compound, Diimide, Complete active space, Physical and Theoretical Chemistry, Lone pair, Excitation
Abstract

The electronic and geometrical structures of the low-energy states of 1,4,5,8-naphthalenetetracarboxylic dianhydride parent diimide ( 1 ) are studied in terms of the complete active space self-consistent field (CASSCF) method employed at different level with respect to the size and the quality of the active space. In the framework of the vibronic model based on the Franck–Condon (FC) effect the absorption and magnetic circular dichroism (MCD) spectra are studied in the excitation region corresponding to two low-energy 1 1 A g → 1 1 B 2u and 1 1 A g → 1 1 B 3u electronic transitions in diimides. In that (visible) excitation region the CASSCF computations with the 5π[4n]5π active space (i.e., the naphthalene-like π orbitals enriched by the four lone pair orbitals of the oxygen atoms) were found to reproduce very well the empirical absorption and the MCD spectra measured for the dicyclohexyl- N , N ′ -substituted diimide ( 2 ). At the same CASSCF/5π[4n]5π level, the electronic absorption of diimides in the near UV excitation region were attributed to the 1 1 A g → 2 1 B 1u , 1 1 A g → 2 1 B 3u and 1 1 A g → 2 1 B 2u electronic transitions; the latter two are mostly localized on the “diimide chromophore”. For these transitions the calculated magneto-optical characteristics, such as sign pattern and intensity distribution in the MCD spectrum, were found to be consistent with that experimentally observed for the diimide 2 compound.

Published
2004

24. The circular dichroism (CD) and absorption studies of 1,4,5,8-naphthalene tetracarboxydiimide dimer in terms of vibronic coupling theory

Author

Mariusz Pilch, Marek T. Pawlikowski, J Gawroński, and Mariusz Sterzel

Subjects
Circular dichroism, Absorption spectroscopy, Chemistry, Dimer, General Physics and Astronomy, Chromophore, Photochemistry, Spectral line, chemistry.chemical_compound, Vibronic coupling, Crystallography, Molecule, Physical and Theoretical Chemistry, Absorption (chemistry)
Abstract

The vibronic dimer model is formulated in order to study the absorption and circular dichroism (CD) spectra of (1 R ,2 R )-1,2-bis-( N ′ -cyclohexyl-1 ′ ,4 ′ ,5 ′ ,8 ′ -naphthalenetetracarboxydiimido) cyclohexane (NTD) molecule treated as a dimer with the 1,4,5,8-naphthalenetetracarboxydiimide chromophores. To find out the most stable conformation of the NTD molecule the RHF/STO-3G and the density functional B3LYP/3-21G methods are employed. The results of conformational analysis are shown to be entirely consistent with the experiment. In particular it is shown that the CD and absorption spectra of the NTD dimer observed in the excitation region 25,000–35,000 cm −1 are correctly reproduced by the vibronic dimer model applied with the model parameters directly obtained from CASSCF/5π4n5π * computations. In the debatable region the CD of the NTD dimer results from the 1 1 A g →1 1 B 2 u and 1 1 A g →1 1 B 3 u overlapping transitions in the chromophore. Since that later transition is hidden in the vibronic manifold of the former, the effect of the hidden state on the chiroptical properties of the NTD molecule is discussed in some details.

Published
2003

25. Application of the DIRAC framework to CTA: first evaluation

Author

Mariusz Sterzel, G. Vasileiadis, M. Renaud, G. Lamanna, Tomasz Szepieniec, Nukri Komin, J.-P. Lenain, Luisa Arrabito, B. Khélifi, Claudia Lavalley, C. Barbier, T. Le Flour, R. Graciani Diaz, Claudio Vuerli, A. Lorca, Laboratoire d'Annecy de Physique des Particules (LAPP), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), Laboratoire Leprince-Ringuet (LLR), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique Théorique et Astroparticules (LPTA), Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Max-Planck-Institut für Kernphysik (MPIK), and Max-Planck-Gesellschaft

Subjects
Data stream, History, Astrophysics::High Energy Astrophysical Phenomena, Data management, Real-time computing, 7. Clean energy, 01 natural sciences, Education, law.invention, Telescope, Data acquisition, law, 0103 physical sciences, 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], Physics, 010308 nuclear & particles physics, business.industry, Astrophysics::Instrumentation and Methods for Astrophysics, Cherenkov Telescope Array, Grid, Computer Science Applications, Benchmark (computing), Central processing unit, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], business
Abstract

The Cherenkov Telescope Array (CTA) - an array of several tens of Cherenkov telescopes - is the next generation of ground-based instrument in the field of very high energy gamma-ray astronomy. The CTA observatory is expected to produce a main data stream for permanent storage of the order of 1-to-5 GB/s for about 1000 hours of observation per year, thus producing a total data volume of the order of several PB per year. The CPU time needed to calibrate and process one hour of data taking will be of the order of some thousands CPU hours with current technology. The high data rate of CTA, together with the large computing power requirements for Monte Carlo (MC) simulations, need dedicated computing resources. Massive MC simulations are needed to study the physics of cosmic-ray atmospheric showers as well as telescope response and performance for different detectors and layout configurations. Given these large storage and computing requirements, the Grid approach is well suited, and a vast number of MC simulations are already running on the European Grid Infrastructure (EGI). In order to optimize resource usage and to handle all production and future analysis activities in a coherent way, a high-level framework with advanced functionalities is desirable. For this purpose we have preliminarly evaluated the DIRAC framework for distributed computing and tested it for the CTA workload and data management systems. In this paper we present a possible implementation of a Distributed Computing Infrastructure (DCI) Computing Model for CTA as well as the benchmark test results of DIRAC.

Published
2012
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26. IS-EPOS: a platform for anthropogenic seismicity research

Author

J. Kocot, Grzegorz Lizurek, Mariusz Sterzel, Dorota Olszewska, Stanislaw Lasocki, Tomasz Szepieniec, Konstantinos Michail Leptokaropoulos, Beata Orlecka-Sikora, Monika Staszek, and Szymon Cielesta

Subjects
Structure (mathematical logic), 010504 meteorology & atmospheric sciences, Computer science, Induced seismicity, 010502 geochemistry & geophysics, 01 natural sciences, Data science, Field (computer science), Geophysics, Thematic map, Data access, Multidisciplinary approach, Order (exchange), Implementation, 0105 earth and related environmental sciences
Abstract

Research in the field of anthropogenic seismicity (AS) requires not only seismicity data but also data regarding the progress of the technological/production activities which is the origin of the induced or triggered seismic events. Such data are typically restricted and proprietary, and therefore, usually not available for independent researchers who wish to develop, perform and verify scientific research. The induced seismicity-European plate observing system (IS-EPOS) web portal offers to its user’s access to data, applications and documents in order to facilitate AS research. IS-EPOS web portal has been designed to serve as one of the main pillars of the Thematic Core Service—-Anthropogenic Hazards belonging to pan-European multidisciplinary research infrastructure created within the EPOS program. IS-EPOS platform is open for research community and general public according to its rules of access. The platform is operating since January 2016 and is now integrated in the EPOS Integrated Core Services. IS-EPOS e-platform promotes new opportunities to study and comprehend the dynamic and complex solid earth system by integrating the use of multidisciplinary data, data products, analysis models and online applications. The integration of existing and new national and transnational Research Infrastructures increases the access and use of multidisciplinary data recorded by the solid earth observing systems, acquired in laboratory experiments and/or produced by computational simulations. In this paper, we describe the structure and the main innovative characteristics implemented in IS-EPOS. The platform is open to accommodate data integrated within other research projects, and it is continuously being updated with improvements in existing features and implementations of new ones. An appendix at the end of the article provides a summary of acronyms and abbreviations in order to make the reader familiar with the terms used throughout the manuscript.

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27. Polish Computational Research Space for International Scientific Collaborations

Author

Marcin Radecki, Kazimierz Wiatr, Mariusz Sterzel, Marian Bubak, Renata Slota, Krzysztof Kurowski, Robert Pająk, Michał Turała, Maciej Filocha, Rafał Tylman, Piotr Bała, Bartek Palak, Łukasz Dutka, Tomasz Szepieniec, Jacek Kitowski, Bartłomiej Balcerek, and Zofia Mosurska

Subjects
020203 distributed computing, business.industry, Virtual organization, Computer science, Management science, Experimental data, 02 engineering and technology, Space (commercial competition), computer.software_genre, Grid, Engineering management, Software, Grid computing, Computer cluster, e-Science, 0202 electrical engineering, electronic engineering, information engineering, 020201 artificial intelligence & image processing, business, computer
Abstract

The Polish Grid Initiative commenced in 2009 as part of the PL-Grid project funded under the framework of the Innovative Economy Operational Programme [1]. The main purpose of this Project is to provide the Polish scientific community with an IT basic platform making use of Grid computer clusters, enabling e-science research in various fields. The Project is establishing a country-wide computing platform, which supports scientific research through integration of experimental data and results of advanced computer simulations carried out by geographically-dispersed teams. The solutions applied in setting up this e-infrastructure will ensure integration with other, similar platforms around the world. In the paper some basic facts concerning the Project history are given, PL-Grid goals are described and several examples of innovative grid services and software as well as support procedures developed to-date are presented.

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