http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Wang, H.FZJ* ; Osti, N. C. ; Allgaier, J. ; Berg, M. C. ; Halver, R.FZJ* ; Mamontov, E. ; Sutmann, G.FZJ* ; Doi, Y. ; Bucher, N. ; Egami, T. ; Förster, S.FZJ* ; Ohl, M. (Corresponding author)FZJ*
Dynamics of polymer electrolyte with LiTFSI via Quasi-Elastic Neutron Scattering
2023European Conference on Neutron Scattering 2023, ECNS 2023, GarchingGarching, Germany, 20 Mar 2023 - 23 Mar 20232023-03-202023-03-23 The European physical journal / Web of Conferences 286, 04005 pp. (2023) [10.1051/epjconf/202328604005]2023   Files  Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Halver, R.FZJ* ; Junghans, C. ; Sutmann, G. (Corresponding author)FZJ*
Kokkos-Based Implementation of MPCD on Heterogeneous Nodes
2023International Conference on Parallel Processing and Applied Mathematics, PPAM 2022, GdanskGdansk, Poland, 11 Sep 2022 - 14 Sep 20222022-09-112022-09-14 Cham : Springer International Publishing, Lecture Notes in Computer Science 13827, 3-13 (2023) [10.1007/978-3-031-30445-3_1]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Halver, R. (Corresponding author)FZJ* ; Junghans, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Using heterogeneous GPU nodes with a Cabana-based implementation of MPCD
Parallel computing 117, 103033 (2023) [10.1016/j.parco.2023.103033]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ganesan, H. ; Longsworth, M. ; Sutmann, G. (Corresponding author)FZJ*
Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids
Journal of physics / Conference Series 1740(1), 012001 (2021) [10.1088/1742-6596/1740/1/012001]2021   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article McCullough, J. W. S. (Corresponding author) ; Richardson, R. A. ; Patronis, A.FZJ* ; Halver, R.FZJ* ; Marshall, R. ; Ruefenacht, M. ; Wylie, B. J. N.FZJ* ; Odaker, T. ; Wiedemann, M. ; Lloyd, B. ; Neufeld, E. ; Sutmann, G.FZJ* ; Skjellum, A. ; Kranzlmüller, D. ; Coveney, P. V. (Corresponding author)
Towards blood flow in the virtual human: efficient self-coupling of HemeLB
Interface focus 11(1), 20190119 - (2021) [10.1098/rsfs.2019.0119]2021   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lischka, H. (Corresponding author) ; Shepard, R. ; Müller, T.FZJ* ; Szalay, P. G. ; Pitzer, R. M. ; Aquino, A. J. A. ; Araújo do Nascimento, M. M. ; Barbatti, M. ; Belcher, L. T. ; Blaudeau, J.-P. ; Borges, I. ; Brozell, S. R. ; Carter, E. A. ; Das, A. ; Gidofalvi, G. ; González, L. ; Hase, W. L. ; Kedziora, G. ; Kertesz, M. ; Kossoski, F. ; Machado, F. B. C. ; Matsika, S. ; do Monte, S. A. ; Nachtigallová, D. ; Nieman, R. ; Oppel, M. ; Parish, C. A. ; Plasser, F. ; Spada, R. F. K. ; Stahlberg, E. A. ; Ventura, E. ; Yarkony, D. R. ; Zhang, Z.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The journal of chemical physics 152(13), 134110 - (2020) [10.1063/1.5144267]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Balasubramani, S. G. ; Chen, G. P. ; Coriani, S. ; Diedenhofen, M. ; Frank, M. S. ; Franzke, Y. J. ; Furche, F. ; Grotjahn, R. ; Harding, M. E. ; Hättig, C. ; Hellweg, A. ; Helmich-Paris, B. ; Holzer, C. ; Huniar, U. ; Kaupp, M. ; Marefat Khah, A. ; Karbalaei Khani, S. ; Müller, T.FZJ* ; Mack, F. ; Nguyen, B. D. ; Parker, S. M. ; Perlt, E. ; Rappoport, D. ; Reiter, K. ; Roy, S. ; Rückert, M. ; Schmitz, G. ; Sierka, M. ; Tapavicza, E. ; Tew, D. P. ; van Wüllen, C. ; Voora, V. K. ; Weigend, F. ; Wodyński, A. ; Yu, J. M. (Corresponding author)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
The journal of chemical physics 152(18), 184107 - (2020) [10.1063/5.0004635]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Halver, R.FZJ* ; Meinke, J. H.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability
Journal of parallel and distributed computing 138, 48 - 54 (2020) [10.1016/j.jpdc.2019.12.003]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ* ; Meinke, J.FZJ* ; Halver, R.FZJ*
Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver
2020Parallel Processing and Applied Mathematics, PPAM19, BialystokBialystok, Poland, 8 Sep 2019 - 11 Sep 20192019-09-082019-09-11 Cham : Springer, Lecture Notes in Computer Science 12044, 35-45 (2020) [10.1007/978-3-030-43222-5_4]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Schulz, S. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
A Consistent Boundary Method for the Material Point Method - Using Image Particles to Reduce Boundary Artefacts
2019VI International Conference on Particle Based Methods: Fundamentals and Applications, BarcelonaBarcelona, Spain, 28 Oct 2019 - 30 Oct 20192019-10-282019-10-30 Barcelona, Spain : International Centre for Numerical Methods in Engineering (CIMNE) 522 - 531 (2019)2019   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Multi-Level Load Balancing for Parallel Particle Simulations
2019VI International Conference on Particle-based Methods–Fundamentals and Applications, BarcelonaBarcelona, Spain, 28 Oct 2019 - 30 Oct 20192019-10-282019-10-30 Barcelona, Spain : International Centre for Numerical Methods in Engineering (CIMNE) 80 - 92 (2019)2019   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. ; Drautz, R. ; Sutmann, G.FZJ*
Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP
The international journal of high performance computing applications 32(2), 227 - 241 (2019) [10.1177/1094342017727060]2019   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Híjar, H. (Corresponding author) ; Halver, R.FZJ* ; Sutmann, G.FZJ*
Spontaneous Fluctuations in Mesoscopic Simulations of Nematic Liquid Crystals
Fluctuation and noise letters 18(3), 1950011 (2019) [10.1142/S0219477519500111]2019   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Ganesan, H. ; Begau, C. ; Sutmann, G. (Corresponding author)FZJ*
MC/MD Coupling for Scale Bridging Simulations of Solute Segregation in Solids: An Application Study
Berlin : Springer, Communications in computer and information science 889, 112-127 (2018) [10.1007/978-3-319-96271-9_7]2018   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ganesan, H. (Corresponding author) ; Teijeiro, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres
Computational materials science 155, 439 - 449 (2018) [10.1016/j.commatsci.2018.08.055]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures
2018Parallel Processing and Applied Mathematics / Wyrzykowski, Roman (Editor) [0000-0003-1724-1786] ; Cham : Springer International Publishing, 2018, Chapter 23 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-78053-5=978-3-319-78054-2 ; doi:10.1007/978-3-319-78054-2
12th International Conference on Parallel Processing and Applied Mathematics, PPAM 2017, LublinLublin, Poland, 10 Sep 2017 - 13 Sep 20172017-09-102017-09-13 Cham : Springer International Publishing, Lecture Notes in Computer Science 10778, 244 - 253 (2018) [10.1007/978-3-319-78054-2_23]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL
The journal of supercomputing 74(4), 1522 - 1533 (2018) [10.1007/s11227-017-2232-2]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ* ; Ganesan, H. ; Begau, C.
Cluster formation in stochastic disk systems
2017International Confernece of Numerical Analysis and Applied Mathematics, ICNAAM 2016, RhodesRhodes, Greece, 19 Sep 2016 - 25 Sep 20162016-09-192016-09-25 Melville, NY : Inst., AIP conference proceedings 1863, 560089 pp. (2017) [10.1063/1.4992772]2017   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Teijeiro, C. (Corresponding author) ; Ganesan, H. ; Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G.FZJ*
Towards a Flexible Cell-based Framework for Parallel Scale-Bridging Simulations in Materials Science: a First Case Study
2017Proceedings of the Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, P. Iványi, B.H.V. Topping, G. Várady, (Editors), ISBN 978-1-905088-66-9
The Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, PARENG 2017, PecsPecs, Hungary, 30 May 2017 - 31 May 20172017-05-302017-05-31 Stirlingshire, UK : Civil-Comp Press, Civil-Comp Proceedings 111, 24 pp. (2017) [10.4203/ccp.111.24]2017   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Das, A. ; Mueller, T. (Corresponding author)FZJ* ; Plasser, F. ; Krisiloff, D. B. ; Carter, E. A. ; Lischka, H. (Corresponding author)
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene
Journal of chemical theory and computation 13(6), 2612 - 2622 (2017) [10.1021/acs.jctc.7b00156]2017   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tegeler, M. (Corresponding author) ; Shchyglo, O. ; Kamachali, R. D. ; Monas, A. ; Steinbach, I. ; Sutmann, G.FZJ*
Parallel multiphase field simulations with OpenPhase
Computer physics communications 215, 173 - 187 (2017) [10.1016/j.cpc.2017.01.023]2017   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Iliev, H. (Corresponding author) ; Hermanns, M.-A.FZJ* ; Göbbert, J. H.FZJ* ; Halver, R.FZJ* ; Terboven, C. ; Mohr, B.FZJ* ; Müller, M. S.
Performance Optimization of Parallel Applications in Diverse On-Demand Development Teams
2017High-Performance Scientific Computing / Di Napoli, Edoardo (Editor) ; Cham : Springer International Publishing, 2017, Chapter 16 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-53861-7=978-3-319-53862-4 ; doi:10.1007/978-3-319-53862-4
First JARA-HPC Symposium 2016, JHPCS'16, AachenAachen, Germany, 4 Oct 2016 - 5 Oct 20162016-10-042016-10-05 Cham : Springer International Publishing, Lecture Notes in Computer Science 10164, 187 - 199 (2017) [10.1007/978-3-319-53862-4_16]2017   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kobayashi, H. ; Halver, R.FZJ* ; Sutmann, G.FZJ* ; Winkler, R. G. (Corresponding author)FZJ*
Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results
Polymers 9(1), 15 (2017) [10.3390/polym9010015]2017   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Rajovic, N. ; Rico, A. ; Mantovani, F. ; Ruiz, D. ; Vilarrubi, J. O. ; Gomez, C. ; Backes, L. ; Nieto, D. ; Servat, H. ; Martorell, X. ; Labarta, J. ; Ayguade, E. ; Adeniyi-Jones, C. ; Derradji, S. ; Gloaguen, H. ; Lanucara, P. ; Sanna, N. ; Mehaut, J.-F. ; Pouget, K. ; Videau, B. ; Boyer, E. ; Allalen, M. ; Auweter, A. ; Brayford, D. ; Tafani, D. ; Weinberg, V. ; Brömmel, D.FZJ* ; Halver, R.FZJ* ; Meinke, J.FZJ* ; Beivide, R. ; Benito, M. ; Vallejo, E. ; Valero, M. ; Ramirez, A.
The Mont-Blanc Prototype: An Alternative Approach for HPC Systems
2016Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
SC '16, Salt Lake City, UtahSalt Lake City, Utah, USA, 13 Nov 2016 - 18 Nov 20162016-11-132016-11-18 Piscataway, NJ, USA : IEEE Press 444-455 (2016) [10.1109/SC.2016.37]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Green’s function enriched Poisson solver for electrostatics in many-particle systems
2016International Conference of Numerical Analysis and Applied Mathematics 2015, ICNAAM 2015, RhodesRhodes, Greece, 22 Sep 2015 - 29 Sep 20152015-09-222015-09-29 Melville : American Institute of Physics, AIP Conference Proceedings 1738, 480092 pp. (2016) [10.1063/1.4952328]2016 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. ; Seiser, B. ; Drautz, R. ; Sutmann, G.FZJ*
Complexity analysis of simulations with analytic bond-order potentials
Modelling and simulation in materials science and engineering 24(2), 025008 - (2016) [10.1088/0965-0393/24/2/025008]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. (Corresponding author) ; Drautz, R. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations
Computer physics communications 204, 64 - 73 (2016) [10.1016/j.cpc.2016.03.008]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Aquilante, F. ; Autschbach, J. ; Carlson, R. K. ; Chibotaru, L. F. ; Delcey, M. G. ; De Vico, L. ; Galván, I. F. ; Ferré, N. ; Frutos, L. M. ; Gagliardi, L. ; Garavelli, M. ; Giussani, A. ; Hoyer, C. E. ; Li Manni, G. ; Lischka, H. ; Ma, D. ; Malmqvist, P. Å. ; Mueller, T.FZJ* ; Nenov, A. ; Olivucci, M. ; Pedersen, T. B. ; Peng, D. ; Plasser, F. ; Pritchard, B. ; Reiher, M. ; Rivalta, I. ; Schapiro, I. ; Segarra-Martí, J. ; Stenrup, M. ; Truhlar, D. G. ; Ungur, L. ; Valentini, A. ; Vancoillie, S. ; Veryazov, V. (Corresponding author) ; Vysotskiy, V. P. ; Weingart, O. ; Zapata, F. ; Lindh, R. (Corresponding author)
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of computational chemistry 37(5), 506 - 541 (2016) [10.1002/jcc.24221]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Das, A. ; Mueller, T.FZJ* ; Plasser, F. ; Lischka, H. (Corresponding author)
Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
The journal of physical chemistry <Washington, DC> / A 120(9), 1625 - 1636 (2016) [10.1021/acs.jpca.5b12393]2016   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings Halver, R. (Corresponding author)FZJ* ; Sutmann, G.FZJ*
Multi-threaded Construction of Neighbour Lists for Particle Systems in OpenMP
2016Parallel Processing and Applied Mathematics / Wyrzykowski, Roman (Editor), ISBN: 978-3-319-32151-6=978-3-319-32152-3
11th International Conference on Parallel Processing and Applied Mathematics, PPAM 2015, KrakowKrakow, Poland, 6 Sep 2015 - 9 Sep 20152015-09-062015-09-09 Cham : Springer International Publishing, Lecture Notes in Computer Science 9574, 153 - 165 (2016) [10.1007/978-3-319-32152-3_15]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Alekseeva, U.FZJ* ; Winkler, R. G.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics
Journal of computational physics 314, 14 - 34 (2016) [10.1016/j.jcp.2016.02.065]2016   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings Teijeiro, C. ; Hammerschmidt, T. ; Drautz, R. ; Sutmann, G.FZJ*
Parallel Bond Order Potentials for Materials Science Simulations
2015The Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, DubrovnikDubrovnik, Croatia, 24 Mar 2015 - 27 Mar 20152015-03-242015-03-27 Stirlingshire, UK : Civil-Comp Press Paper 4 (2015) [10.4203/ccp.107.4]2015 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings Tegeler, M. ; Monas, A. ; Sutmann, G.FZJ*
Massively Parallel Multiphase Field Simulations
2015The Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, DubrovnikDubrovnik, Croatia, 24 Mar 2015 - 27 Mar 20152015-03-242015-03-27 Stirlingshire, UK : Civil-Comp Press Paper 5 (2015) [10.4203/ccp.107.5]2015 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wang, T. (Corresponding author) ; Begau, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ* ; Hartmaier, A. (Corresponding author)
Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper
Surface and coatings technology 280, 72 - 80 (2015) [10.1016/j.surfcoat.2015.08.034]2015   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Begau, C. (Corresponding author) ; Sutmann, G.FZJ*
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Computer physics communications 190, 51 - 61 (2015) [10.1016/j.cpc.2015.01.009]2015   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Allalen, M. ; Brayford, D. ; Tafani, D. ; Weinberg, V. ; Mohr, B.FZJ* ; Brömmel, D.FZJ* ; Halver, R.FZJ* ; Meinke, J.FZJ* ; Mohanty, S.FZJ*
The Mont-Blanc Project: First Phase successfully finished
Innovatives Supercomputing in Deutschland 13(2), 54-57 (2015)2015   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G. (Corresponding author)FZJ* ; Grotendorst, J.FZJ* ; Gompper, G.FZJ* ; Marx, D.
Retrospective of International Jülich CECAM School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 13(1), 110-111 (2015)2015   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Proceedings/Book Sutmann, G. (Editor)FZJ* ; Grotendorst, J. (Editor)FZJ* ; Gompper, G. (Editor)FZJ* ; Marx, D. (Editor)
Computational Trends in Solvation and Transport in Liquids - Lecture Notes
2015Jülich CECAM School "Computational Trends in Solvation and Transport in Liquids", STL 2015, JülichJülich, Germany, 23 Mar 2015 - 27 Mar 20152015-03-232015-03-27 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 28, vi, 614 S. (2015)2015   Files  Fulltext by OpenAccess repository Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Stanica, N. (Corresponding Author) ; Cimpoesu, F. ; Radu, C. ; Chihaia, V.FZJ* ; Suh, S.-H.
Monte Carlo Simulations of the Magnetic Behavior, Ordering Temperature and Magnetocaloric Effects in 1D, 2D and 3D Ferrimagnetic Systems
Journal of nanoscience and nanotechnology 15(1), 263 - 268 (2015) [10.1166/jnn.2015.8416]2015 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Gaire, B. (Corresponding Author) ; Lee, S. Y. ; Haxton, D. J. ; Pelz, P. M. ; Bocharova, I. ; Sturm, F. P. ; Gehrken, N. ; Honig, M. ; Pitzer, M. ; Metz, D. ; Kim, H.-K. ; Schöffler, M. ; Dörner, R. ; Gassert, H. ; Zeller, S. ; Voigtsberger, J. ; Cao, W. ; Zohrabi, M. ; Williams, J. ; Gatton, A. ; Reedy, D. ; Nook, C. ; Mueller, T.FZJ* ; Landers, A. L. ; Cocke, C. L. ; Ben-Itzhak, I. ; Jahnke, T. ; Belkacem, A. ; Weber, T.
Photo-double-ionization of ethylene and acetylene near threshold
Physical review / A 89(1), 013403 (2014) [10.1103/PhysRevA.89.013403]2014   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Grotendorst, J.FZJ* ; Marx, D.
Jülich School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 12(2), 95-96 (2014)2014   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mai, S. (Corresponding Author) ; Mueller, T.FZJ* ; Plasser, F. ; Marquetand, P. ; Lischka, H. ; González, L.
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
The journal of chemical physics 141(7), 074105 (2014) [10.1063/1.4892060]2014   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
Theoretical chemistry accounts 133(8), 1511 (2014) [10.1007/s00214-014-1511-8]2014   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Cui, Z.-h. ; Lischka, H. (Corresponding Author) ; Mueller, T.FZJ* ; Plasser, F. ; Kertesz, M.
Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K_2TCNE_2 Complex
ChemPhysChem 15(1), 165 - 176 (2014) [10.1002/cphc.201300784]2014   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Book/Proceedings Müser, M. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Winkler, R. G. (Editor)FZJ*
Hybrid Particle-Continuum Methods in Computational Materials Physics - Proceedings
2013Hybrid Particle-Continuum Methods in Computational Materials Physics, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, NIC Series 46, ii, 232 S. (2013)2013   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Plasser, F. ; Pašalić, H. ; Gerzabek, M. H. ; Libisch, F. ; Reiter, R. ; Burgdörfer, J. ; Müller, T.FZJ* ; Shepard, R. ; Lischka, H. (Corresponding Author)
The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
Angewandte Chemie / International edition 52(9), 2581 - 2584 (2013) [10.1002/anie.201207671]2013   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H. (Corresponding Author)
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
The journal of physical chemistry <Washington, DC> / A 117(13), 2790 - 2799 (2013) [10.1021/jp400401f]2013   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bakó, I. (Corresponding author) ; Bencsura, Á. ; Hermannson, K. ; Bálint, S. ; Grósz, T. ; Chihaia, V.FZJ* ; Oláh, J.
Hydrogen bond network topology in liquid water and methanol: a graph theory approach
Physical chemistry, chemical physics 15(36), 15163 - 15171 (2013) [10.1039/c3cp52271g]2013   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G. (Corresponding author)FZJ* ; Arnold, A. ; Fahrenberger, F. ; Holm, C. ; Bolten, M. ; Dachsel, H.FZJ* ; Halver, R.FZJ* ; Kabadshow, I.FZJ* ; Gaehler, F. ; Heber, F. ; Iseringhausen, J. ; Hofmann, M. ; Pippig, M. ; Potts, D.
Comparison of scalable fast methods for long-range interactions
Physical review / E 88(6), 063308 (2013) [10.1103/PhysRevE.88.063308]2013   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Alrutz, T. (Corresponding author) ; Backhaus, J. ; Brandes, T. ; End, V. ; Gerhold, T. ; Geiger, A. ; Grünewald, D. ; Heuveline, V. ; Jägersküpper, J. ; Knüpfer, A. ; Krzikalla, O. ; Kügeler, E. ; Lojewski, C. ; Lonsdale, G. ; Müller-Pfefferkorn, R. ; Nagel, W. ; Oden, L. ; Pfreundt, F.-J. ; Rahn, M. ; Sattler, M. ; Schmidtobreick, M. ; Hagemeier, A.FZJ* ; Simmendinger, C. ; Soddemann, T. ; Sutmann, G.FZJ* ; Weber, H. ; Weiss, J.-P.
GASPI – A Partitioned Global Address Space Programming Interface
2013Facing the Multicore-Challenge III / Keller, Rainer (editor); Kramer, David (editor); Weiss, Jan-Philipp (editor); Berlin, Heidelberg : Springer Berlin Heidelberg, 2013, Chapter 18 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-642-35892-0=978-3-642-35893-7 ; doi:10.1007/978-3-642-35893-7
Facing the Multicore-Challenge, StuttgartStuttgart, Germany, 19 Sep 2012 - 21 Sep 20122012-09-192012-09-21 Berlin, Heidelberg : Springer Berlin Heidelberg, Lecture notes in computer science 7686, 135 - 136 (2013) [10.1007/978-3-642-35893-7_18]2013 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel Brownian Dynamics Simulation with MPI, OpenMP and UPC
2013Hybrid Particle-Continuum Methods in Computational Materials Physics
Hybrid Particle-Continuum Methods in Computational Materials Physics, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : John von Neumann Institute for Computing (NIC), NIC Series 46, 25 - 40 (2013)2013 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C
The journal of supercomputing 65(3), 1050 - 1062 (2013) [10.1007/s11227-012-0843-1]2013   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel Brownian dynamics simulations with the message-passing and PGAS programming models
Computer physics communications 184(4), 1191-1202 (2013) [10.1016/j.cpc.2012.12.015]2013   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G. (Corresponding author)FZJ*
CECAM Tutorials at JSC
Innovatives Supercomputing in Deutschland 11(2), 100 (2013)2013   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Proceedings/Book Kondov, I. (Editor) ; Sutmann, G. (Editor)FZJ*
Multiscale Modelling Methods for Applications in Materials Science
2013CECAM Tutorial on Multiscale Modelling Methods for Applications in Materials Science, JülichJülich, Germany, 16 Sep 2013 - 20 Sep 20132013-09-162013-09-20 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 19, 319 S. (2013)2013   Files  Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sellner, B. (Corresponding author) ; Barbatti, M. ; Mueller, T.FZJ* ; Domcke, W. ; Lischka, H.
Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
Molecular physics 111, 1 - 12 (2013) [10.1080/00268976.2013.813590]2013 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Proceedings/Book Müser, M. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Winkler, R. G. (Editor)FZJ*
Hybrid Particle-Continuum Methods in Computational Materials Physics
2013Workshop on Hybrid Particle-Continuum Methods in Computational Materials Physics, HYBRID2013, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : John von Neumann Institute for Computing (NIC), NIC Series 46, 232 p. (2013)2013   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Chihaia, V. (Corresponding Author)FZJ* ; Munteanu, C. ; Scurtu, R. ; Palade, P.
Theoretical study of the reaction of LiBH4 with MgH2 in presence of carbon substrate
Revue roumaine de chimie 57(4-5), 435-442 (2012)2012   Files  Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Book Grotendorst, J. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Gompper, G. (Editor)FZJ* ; Marx, D. (Editor)
Hierarchical Methods for Dynamics in Complex Molecular Systems
Jülich : Forschungszentrum Jülich GmbH Zentralbibliiothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 10, VI, 540 S. (2012)2012   Files  Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Zeleny, T. ; Ruckenbauer, M. ; Aquino, A. J. A. ; Müller, T.FZJ* ; Lankas, F. ; Drsata, T. ; Hase, W. L. ; Nachtigallova, D. ; Lischka, H.
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Journal of the American Chemical Society 134, 13662 - 13669 (2012) [10.1021/ja3028845]2012 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Fan, X. F. ; Zheng, W. T. ; Chihaia, V.FZJ* ; Shen, Z. X. ; Kuo, J.-L.
Interaction between graphene and the surface of SiO2
Journal of physics / Condensed matter 24, 305004 (2012) [10.1088/0953-8984/24/30/305004]2012   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Szalay, P. G. ; Müller, T.FZJ* ; Gidofalvi, G. ; Lischka, H. ; Shepard, R.
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Chemical reviews 112, 108 - 181 (2012) [10.1021/cr200137a]2012 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ*
CECAM - Jülich Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 9(2), 84 (2011)2011   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Book Sutmann, G. (Editor)FZJ* ; Gibbon, P. (Editor)FZJ* ; Lippert, T. (Editor)FZJ*
Fast Methods for Long-Range Interactions in Complex Systems
Jülich : Forschungszentrum Jülich Gmbh Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 6, (2011)2011   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Jülich established as CECAM Node
Innovatives Supercomputing in Deutschland: inSiDE 9(1), 13 (2011)2011   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lischka, H. ; Müller, T.FZJ* ; Szalay, P. G. ; Shavitt, I. ; Pitzer, R. M. ; Shepard, R.
Columbus - a program system for advanced multireference theory calculations
Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 191 - 199 (2011) [10.1002/wcms.25]2011 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ*
Fast Methods for Long-Range Interactions in Complex Systems
Physik-Journal 10, 62 (2011)2011 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Bellens, P. ; Badia, R.
Multiparticle Collision Dynamics on the Cell Broadband Engine using CellSs
2011CCP 95, Proceedings of the Second International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, ed./: P. Iványi, B.H.V. Topping, Civil-Comp Press, Stirlingshire, UK, 2011. - Paper 69 [10.4203/ccp.95.69] BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Huang, C.-C.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Tumbling of polymers in semidilute solution under shear flow
epl 93, 54004 (2011) [10.1209/0295-5075/93/54004]2011   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ*
Classical Particle Simulations
2011Fast Methods for Long-Range Interactions in Complex Systems, ed.; / G. Sutmann, P. Gibbon, T. Lippert, Summer School, 6-10 September 2010, Jülich, Schriften des Forschungszentrums Jülich. - IAS Series, Volume 6, 2011. - 978-3-89336-714-6. - S. 1 - 38 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hijar, H.FZJ* ; Sutmann, G.FZJ*
Hydrodynamic fluctuations in thermostatted multiparticle collision dynamics
Physical review / E 83(4), 046708 (2011) [10.1103/PhysRevE.83.046708]2011   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Eckert-Maksic, M. ; Vazdar, M. ; Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H.
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
Physical Chemistry Chemical Physics 12, 12719 - 12726 (2010) [10.1039/c0cp00174k]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ruckenbauer, M. ; Barbatti, M. ; Sellner, B. ; Müller, T.FZJ* ; Lischka, H.
Azomethane: Nonadiabatic Photodynamical Simulations in Solution
The journal of physical chemistry <Washington, DC> / A 114, 12585 - 12590 (2010) [10.1021/jp108844g]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ*
Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 8(2), 64 (2010)2010   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Huang, C. C.FZJ* ; Winkler, R. G.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ*
Semidilute Polymer Solutions at Equilibrium and under Shear Flow
Macromolecules 43, 10107 - 10116 (2010) [10.1021/ma101836x]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Westphal, L.FZJ* ; Bolten, M.
Particle Based Simulations of Complex Systems with MP2C: Hydrodynamics and Electrostatics
2010ICNAAM 2010: International Conference of Numerical Analysis and Applied Mathematics 2010, AIP Conference Proceedings, Vol. 1281, Issue 1, 2010. - 978-0-7354-0834-0. - S. 1768 - 1772 [10.1063/1.3498216] BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Bellens, P. ; Badia, R.
Particle Methods on Multicore Architectures: Experiences and Future Plans
2010ICNAAM 2010: International Conference of Numerical Analysis and Applied Mathematics 2010, AIP Conference Proceedings, Vol. 1281, Issue 1, 2010. - 978-0-7354-0834-0. - S. 1797 -1800 [10.1063/1.3498233] BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Nachtigallova, D. ; Zeleny, T. ; Ruckenbauer, M. ; Müller, T.FZJ* ; Barbatti, M. ; Hobza, P. ; Lischka, H.
Does Stacking Restrain the Photodynamics of Individual Nucleobases?
Journal of the American Chemical Society 132, 8261 - 8263 (2010) [10.1021/ja1029705]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Szymczak, J. J. ; Müller, T.FZJ* ; Lischka, H.
The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Chemical physics 375, 110 - 117 (2010) [10.1016/j.chemphys.2010.07.034]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Gomez-Carrasco, S. ; Müller, T.FZJ* ; Köppel, H.
Ab Initio Study of the VUV-Induced Multistate Photodynamics of Formaldehyde
The journal of physical chemistry <Washington, DC> / A 114, 11436 - 11449 (2010) [10.1021/jp106777z]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Holka, F. ; Szalay, P. G. ; Müller, T.FZJ* ; Tyuterev, V. G.
Toward an Improved Ground State Potential Energy Surface of Ozone
The journal of physical chemistry <Washington, DC> / A 114, 9927 - 9935 (2010) [10.1021/jp104182q]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H.
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
The journal of physical chemistry <Washington, DC> / A 114, 6757 - 6765 (2010) [10.1021/jp103101t]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article de Jong, W. A. ; Bylaska, E. ; Govind, N. ; Janssen, C. L. ; Kowalski, K. ; Müller, T.FZJ* ; Nielsen, I. M. B. ; van Damm, J. J. ; Veryazov, V. ; Lindh, R.
Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
Physical Chemistry Chemical Physics 12, 6896 - 6920 (2010) [10.1039/c002859b]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Master Thesis Halver, R. (Corresponding author)FZJ*
Adaptives Lastbalance-Verfahren für Gebietszerlegung in der Molekulardynamik
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Berichte des Forschungszentrums Jülich 4323, 78, VI p. (2010)2010 = Aachen, FH, Campus Jülich, Masterarbeit   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ*
Mesoscopic Simulations of Hydrodynamic Interactions Using a Particle-Based Model on Cell Broadband Engine
2010Mitteilungen - Gesellschaft für Informatik e.V., Parallel-Algorithmen und -Rechnerstrukturen, Nr. 26, Dezember 2009, S. 17 - 26   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Huang, C. C.FZJ* ; Winkler, R. G.FZJ* ; Gompper, G.FZJ*
Semidilute Polymer Systems under Shear Flow
2010NIC Symposium 2010, / ed.: G. Münster, D. Wolf, M. Kremer, Jülich, Forschungszentrum Jülich, IAS Series Vol. 3. - 978-3-89336-606-4. - S. 287 - 294 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Frings, W.FZJ*
Extending scalability of MP2C to more than 250k compute core
2010Jülich Blue Gene/P Extreme Scaling Workshop 2009, / ed.: B. Mohr, W. Frings, Jülich, Jülich Supercomputing Centre, Technical Report FZJ-JSC-IB-2010-02, February 2010. - S. 21 - 26 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Huang, C. C.FZJ* ; Chatterji, A.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Cell-level canonical sampling by velocity scaling for multiparticle collision dynamics simulations
Journal of computational physics 229, 168 - 177 (2010) [10.1016/j.jcp.2009.09.024]2010 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Freche, J.FZJ* ; Frings, W.FZJ* ; Sutmann, G.FZJ*
High Throughput Parallel-I/O using SIONlib for Mesoscopic Particle Dynamics Simulations on Massively Parallel Computers
2010Parallel Computing: From Multicores and GPU's to Petascale, / ed.: B. Chapman, F. Desprez, G.R. Joubert, A. Lichnewsky, F. Peters and T. Priol, Amsterdam, IOS Press, 2010. Advances in Parallel Computing Volume 19. - 978-1-60750-529-7. - S. 371 - 378 [10.3233/978-1-60750-530-3-371] BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Calandrini, V. ; Sutmann, G.FZJ* ; Deriu, A. ; Kneller, G. R.
Rigid molecule approximation in memory function-based models for molecular liquids: Application to liquid water
Zeitschrift für Physikalische Chemie 223, 957 - 978 (2009) [10.1524/zpch.2009.6063]2009   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Müller, T.FZJ*
Large-Scale Parallel Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited
The journal of physical chemistry <Washington, DC> / A 113, 12729 - 12740 (2009) [10.1021/jp905254u]2009 BibTeX | EndNote: XML, Text | RIS

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Kein Mangel an Rechenzeit
Nachrichten aus der Chemie 57, 663 - 666 (2009) [10.1002/nadc.200966342]2009 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ*
ScaFaCoS - when Long Range Goes Parallel
Innovatives Supercomputing in Deutschland: inSiDE 7(1), 58 - 59 (2009)2009   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G.FZJ*
Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic
2009NIC Series Volume 42 : Multiscale Simulation Methods in Molecular Sciences, Lecture Notes, Johannes Grotendorst, Norbert Attig, Stefan Blügel, Dominik Marx, chapter 1, p. 1-49, Jülich : John von Neumann Institute for Computing, 2009. ISBN: 978-3-9810843-8-2 Jülich : John von Neumann Institute for Computing, NIC series 42, 1-49 (2009)2009   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ*
Parallel 2d-Wavelet Transform on the Cell/B.E. for Fast Calculation of Coulomb Potentials
2008NIC Series Volume 40 : From Computational Biophysics to Systems Biology (CBSB08), Ulrich H. E. Hansmann, Jan H. Meinke, Sandipan Mohanty, Walter Nadler, Olav Zimmermann (Editors), chapter 91, p. 385-388, Jülich : John von Neumann Institute for Computing, 2008. ISBN: 978-3-9810843-6-8 Jülich : John von Neumann Institute for Computing, NIC series 40, 385-388 (2008)2008   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2008Parallel Computing : Architectures, Algorithms and Applications / ed.: C. Bischof, M. Bücker, P. Gibbon, G. Joubert, T. Lippert, B. Mohr, F. Peters. - Amsterdam, IOS Press, 2008. - 978-1-58603-796-3. - S. 45 - 52 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Book Schneeweiß, F. H. A.FZJ* ; Turtoi, A.FZJ* ; Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Untersuchungen der Auger-Emitter abhängigen biologischen Wirksamkeit zur Ermittlung des Strahlungs-Wichtungsfaktors für Auger-Elektronen
Bonn : Bundesministerium für Umwelt, Naturschutz und Reaktorsicherheit, Schriftenreihe Reaktorsicherheit und Strahlenschutz (2008)2008   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kneller, G. R. ; Hinsen, K. ; Sutmann, G.FZJ* ; Calandrini, V.
Scaling laws and memory effects in the dynamics of liquids and proteins
Physics of particles and nuclei letters 5, 189 - 195 (2008) [10.1134/S1547477108030114]2008 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hijar, H.FZJ* ; Sutmann, G.FZJ*
Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods
Journal of statistical mechanics: theory and experiment P07012 (2008) [10.1088/1742-5468/2008/07/P07012]2008 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hijar, H.FZJ* ; Quintana, J. ; Sutmann, G.FZJ*
Probability distributions of Hamiltonian changes in linear magnetic systems under discontinuous perturbations
Journal of statistical mechanics: theory and experiment P05009 (2008) [10.1088/1742-5468/2008/05/P05009]2008 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Yang, L.
A Fast Wavelet Based Implementation to Calculate Coulomb Potentials on the Cell/B.E.
2008High Performance Computing and Communications 2008 : HPCC '08 ; 10th IEEE International Conference on High Performance Computing and Communications. - IEEE, 2008. - 978-0-7695-3352-0. - S. 162 - 168 [10.1109/HPCC.2008.9] BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Shepard, R. ; Kedziora, G. ; Lischka, H. ; Shavitt, I. ; Müller, T.FZJ* ; Szalay, P. G. ; Kallay, M. ; Seth, M.
The Accuracy of Molecular Bond Lengths Computed by Multireference Electronic Structure Methods
Chemical physics 349, (2008) [10.1016/j.chemphys.2008.03.009]2008 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ*
Parallel Molecular Dynamics Simulations
2007JULI Project - Final Report / ed.: U. Detert, A. Thomasch, N. Eicker, J. Broughton. - Jülich, Forschungszentrum, Zentralinstitut für Angewandte Mathematik, 2007. - (FZJ-ZAM-IB-2007-05). - S. 26 - 28 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2007NIC Series Volume 38: Parallel Computing: Architectures, Algorithms and Applications, Proceedings, ParCo 2007 Conference 4. - 7. September 2007, C. Bischof, M. Bücker, P. Gibbon, G.R. Joubert, T. Lippert, B. Mohr, F. Peters (Eds.), chapter 5, p. 45-52, Jülich : John von Neumann Institute for Computing, 2007. ISBN: 978-3-9810843-4-4 Jülich : John von Neumann Institute for Computing, NIC series 38, 45-52 (2007)2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Surface diffusion of particles adsorbed on an inhomogeneous lattice with two non-equivalent sites
Surface science 601, 4001 - 4004 (2007) [10.1016/j.susc.2007.04.030]2007 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2007Parallel Computing : Architectures, Algorithms and Applications ; Book of Abstracts of the International Conference ParCo 2007 / ed.: G. R. Joubert, C. Bischof, F. J. Peters, T. Lippert, M. Bücker, P. Gibbon, B. Mohr. - Jülich, FZJ, John von Neumann Institute for Computing, 2007. - (NIC series ; 37). - 978-3-9810843-3-7. - S. 18 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
A Load Balanced Force-Domain Decomposition Algorithm for Parallel Molecular Dynamics Simulations
2007NIC Series Volume 36: From Computational Biophysics to Systems Biology (CBSB07), Ulrich H. E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 60, p. 279-282, Jülich : John von Neumann Institute for Computing, 2007. ISBN: 978-3-9810843-2-0 Jülich : John von Neumann Institute for Computing, NIC series 36, 279-282 (2007)2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hijar, H. ; Quintana, J. ; Sutmann, G.FZJ*
Non-equilibrium work theorems for the two-dimensional Ising model
Journal of statistical mechanics: theory and experiment 2007, P04010 (2007) [10.1088/1742-5468/2007/04/P04010]2007 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Modeling diffusion on heterogeneous lattices: Derivation of general analytical expressions and verification for a two-dimensional square lattice
Physical review / B 75(8), 085401 (2007) [10.1103/PhysRevB.75.085401]2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Cernusak, I. ; Dallos, M. ; Lischka, H. ; Müller, T.FZJ* ; Uhlar, M.
On the ground and some low-lying excited states of ScB: A multiconfigurational study
The journal of chemical physics 126, 214311 (2007) [10.1063/1.2741522]2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Compact Finite Difference Schemes of Sixth Order for the Helmholtz Equation
Journal of Computational and Applied Mathematics 203, 15 - 31 (2007) [10.1016/j.cam.2006.03.008]2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Chihaia, V. ; Sutmann, G.FZJ* ; Lee, C.-S. ; Suh, S.-H.
Divergence-Free Description of Molecular Rotation in Cartesian Coordinates: The Axis-Rotation Formula and some of its Applications to Computational Chemistry
Revue roumaine de chimie 52, (2007)2007 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bolten, M.FZJ* ; Sutmann, G.FZJ*
NFFT based extension of a particle simulation method using multigrid
Proceedings in applied mathematics and mechanics 7, 2140005 - 2140006 (2007) [10.1002/pamm.200700223]2007 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tarasenko, N. ; Jastrabik, L. ; Müller, T.FZJ* ; Tarasenko, A.
Atom diffusion in a simple cubic lattice: Real-space renormalization group and Monte Carlo calculations
Physical review / B 73(24), 245419 (2006) [10.1103/PhysRevB.73.245419]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Maksic, Z. B. ; Baric, D. ; Müller, T.FZJ*
Clar's sextet rule is a consequence of the sigma-electron framework
The journal of physical chemistry <Washington, DC> / A 110, 10135 - 10147 (2006) [10.1021/jp062917b]2006 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Bolten, M.FZJ* ; Sutmann, G.FZJ*
A Highly Accurate and Optimal Method to Calculate Long Range Interactions
2006NIC Series Volume 34 : NIC Workshop: From Computational Biophysics to Systems Biology 2006, Ulrich H.E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 40, Jülich : John von Neumann Institute for Computing, pp. 189-192. ISBN: ISBN
Seminar, JülichJülich, 14 Feb 20062006-02-14 Jülich : John von Neumann Institute for Computing, NIC series 34, 224 p. (2006)2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G.FZJ* ; Wädow, S.FZJ*
A Fast Wavelet Based Evaluation of Coulomb Potentials in Molecular Systems
2006NIC Series Volume 34 : NIC Workshop: From Computational Biophysics to Systems Biology 2006, Ulrich H.E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 39, Jülich : John von Neumann Institute for Computing, pp. 185-188. ISBN: 3-9810843-0-6 Jülich : John von Neumann Institute for Computing, NIC series 34, 224 p. (2006)2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Bolten, M.FZJ* ; Sutmann, G.FZJ*
A High Accurate and Optimal Method to Calculate Long Range Interactions
2006From Computational Biophysics to Systems Biology 2006 / ed.: U. H. E. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann. - Jülich, John von Neumann Institut für Computing, 2006. - (NIC-series ; 34). - 3-9810843-0-6, 978-3-9810843-0-6. - S. 189 - 192 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Calandrini, V. ; Sutmann, G.FZJ* ; Deriu, A. ; Kneller, G.
Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water
The journal of chemical physics 125, 236102 (2006) [10.1063/1.2403877]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Modern Electron Correlation Methods in Quantum Chemistry
2006Computational Condensed Matter Physics : Lecture Manuscripts of the 37th Spring School of the Institute of Solid State Research ; this spring school was organized by the Institute of Solid State Research in the Forschungszentrum Jülich on March 6 -17, 2006 / ed.: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, R. G. Winkler. - Jülich, 2006. - (Schriften des Forschungszentrums Jülich . Reihe Materie und Material / Matter and Material ; 32). - 3-89336-430-7. - S. A10.1 - A10.15 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Stegailov, V.
Optimization of neighbor list techniques in liquid matter simulations
Journal of molecular liquids 125, (2006) [10.1016/j.molliq.2005.11.029]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G.FZJ*
Molecular Dynamics - Vision and Reality
2006NIC Series Volume 31 : Computational Nanoscience: Do It Yourself!Lecture Notes, Johannes Grotendorst, Stefan Blügel, Dominik Marx, chapter 7, p. 159-194, Jülich : John von Neumann Institute for Computing, 2006. ISBN: 3-00-017350-1 Jülich : John von Neumann Institute for Computing, NIC series 31, 159-194 (2006)2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Müller, T.FZJ*
Basis Sets, Accuracy, and Calibration in Quantum Chemistry
2006NIC Series Volume 31 : Computational Nanoscience: Do It Yourself!Lecture Notes, Johannes Grotendorst, Stefan Blügel, Dominik Marx, chapter 2, p. 19-43, Jülich : John von Neumann Institute for Computing, 2006. ISBN: 3-00-017350-1 Jülich : John von Neumann Institute for Computing, NIC series 31, 19-43 (2006)2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Steffen, B.FZJ*
High-order compact solvers for the three-dimensional Poisson equation
Journal of Computational and Applied Mathematics 187, 142 - 170 (2006) [10.1016/j.cam.2005.03.041]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Peón, J. ; Saucedo-Zugazagoitia, J. ; Pucheta-Mendez, F. ; Perusquía, R. A. ; Sutmann, G.FZJ* ; Quintana-H, J.
Two-dimensional chiral model for liquid crystals, bent hard needles: a Monte Carlo simulation
The journal of chemical physics 125, 104908 (2006) [10.1063/1.2338313]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Baric, D. ; Kovacevic, B. ; Maksic, Z. B. ; Müller, T.FZJ*
A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An ab Initio Study of Fluorobenzenes
The journal of physical chemistry <Washington, DC> / A 109, 10594 (2005) [10.1021/jp0532871]2005   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Steffen, B.
A particle-particle particle-multigrid algorithm for long range interactions in molecular systems
Computer physics communications 169, 343 - 346 (2005) [10.1016/j.cpc.2005.03.077]2005   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Is Coulomb explosion a damaging mechanism for 125-IUdR?
International Journal of Radiation Biology 80, (2004) [10.1080/09553000400017614]2004 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Watanabe, N. ; Kamata, Y. ; Yamauchi, K. ; Udagawa, Y. ; Müller, T.FZJ*
Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
Molecular physics 102, 649 - 657 (2004) [10.1080/0026897041001695697]2004 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article do Monte, S. A. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H. ; Diedenhofen, M. ; Klamt, A.
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)
Theoretical chemistry accounts 111, (2004) [10.1007/s00214-003-0530-7]2004 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Parallel DFT in TURBOMOLE, Linear Algebra
2004High Performance Computing in Chemistry / ed.: J. Grotendorst. - Jülich, FZJ, John von Neumann Institute for Computing, 2004. - (NIC series ; 25). - 3-00-013618-5. - S. 83 - 107 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kovacevic, B. ; Baric, D. ; Maksic, Z. ; Müller, T.FZJ*
The Origin of Aromaticity: Important Role of the Sigma Framework in Benzene
ChemPhysChem 5, 1352 - 1364 (2004) [10.1002/cphc.200400061]2004 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kovacevic, B. ; Baric, D. ; Maksic, Z. ; Müller, T.FZJ*
Dominant Role of the pi Framework in Cyclobutadiene
The journal of physical chemistry <Washington, DC> / A 108, 9126 - 9133 (2004) [10.1021/jp0489626]2004   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kneller, G. R. ; Sutmann, G.FZJ*
Scaling of the Memory Function and Brownian Motion
The journal of chemical physics 120, 1667 - 1669 (2004) [10.1063/1.1642599]2004   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Wird I-125UdR durch Coulomb-Explosion zerstört?
2004Proceedings der 7. Jahrestagung der Gesellschaft für Biologische Strahlenforschung / G. Taucher-Scholz. - Darmstadt, 2004. - 3-00-013476-X. - S. 1 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kneller, G. R. ; Hinsen, K. ; Sutmann, G.FZJ*
Mass and size effects of the memory function of tracer particles
The journal of chemical physics 118, 5283 - 5286 (2003) [10.1063/1.1562620]2003   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Balucani, U. ; Pasqualini, D. ; Garberoglio, G. ; Vallauri, R. ; Sutmann, G.FZJ*
Collective dynamics of liquid HCl: The density and longitudinal current correlations
The journal of chemical physics 118, 202 - 208 (2003) [10.1063/1.1524620]2003   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wirtz, L. ; Burgdorfer, J. ; Dallos, M. ; Müller, T.FZJ* ; Lischka, H.
Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface
Physical review / A 68(3), 032902 (2003) [10.1103/PhysRevA.68.032902]2003   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Antol, I. ; Eckert-Maksic, M. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H.
Valence and Rydberg states of protonated formaldehyde
Chemical physics letters 374, 587 - 593 (2003) [10.1016/0009-2614(03)00770-X]2003 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article doMonte, S. A. ; Dallos, M. ; Müller, T.FZJ* ; Lischka, H.
MR-CISD and MR-AQCC calculation of excited states of Malonaldehyde: Geometry optimizations using analytical energy gradient methods and a systematic investigation of reference configuration sets
Collection of Czechoslovak chemical communications 68, 447 - 462 (2003) [10.1135/cccc20030447]2003 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Classical Molecular Dynamics
2002NIC Series Volume 10 : Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Lecture Notes, edited by Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu, chapter 9, p. 211-254, Jülich : John von Neumann Institute for Computing, 2002. ISBN: 3-00-009057-6 Jülich : John von Neumann Institute for Computing, NIC series 10, 211-254 (2002)2002   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Gibbon, P.FZJ* ; Sutmann, G.FZJ*
Long-Range Interactions in Many-Particle Simulation
2002NIC Series Volume 10 : Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Lecture Notes, edited by Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu, chapter 20, p. 467-506, Jülich : John von Neumann Institute for Computing, 2002. ISBN: 3-00-009057-6 Jülich : John von Neumann Institute for Computing, NIC series 10, 467-506 (2002)2002   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Garberoglio, G. ; Pasqualini, D. ; Vallauri, R. ; Sutmann, G.FZJ*
Dynamical properties of hydrogen bonded liquids
Journal of molecular liquids 96-97, 19 - 29 (2002) [10.1016/S0167-7322(01)00323-3]2002 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Vallauri, R.
Dynamics of the hydrogen bond network in liquid water
Journal of molecular liquids 98/99, 215 - 226 (2002) [10.1016/S0167-7322(01)00320-8]2002 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Watanabe, N. ; Yamauchi, K. ; Kamata, Y. ; Udagawa, Y. ; Müller, T.FZJ*
Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
Molecular physics 100, 2839 - 2847 (2002) [10.1080/00268970210125359]2002 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Garberoglio, G. ; Vallauri, R. ; Sutmann, G.FZJ*
Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids
The journal of chemical physics 117, 3278 - 3288 (2002) [10.1063/1.1493775]2002   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Berezhkovskii, B. A. ; Sutmann, G.FZJ*
Time and length scales for diffusion in liquids
Physical review / E 65(6), 060201 (2002) [10.1103/PhysRevE.65.060201]2002   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Steffen, B.FZJ*
Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle
Computer physics communications 147, 374 - 377 (2002) [10.1016/S0010-4655(02)00308-9]2002 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Harreis, H. M. ; Kornyshev, A. A.FZJ* ; Likos, C. N. ; Löwen, H. ; Sutmann, G.FZJ*
Phase behaviour of columnar DNA assemblies
Physical review letters 89, 18303 - 18307 (2002) [10.1103/PhysRevLett.89.018303]2002   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Balucani, U. ; Pasqualini, D. ; Sutmann, G.FZJ* ; Vallauri, R.
The collective dynamical properties of HCl : the transverse current correlations
The journal of chemical physics 114, 8467 - 8472 (2001) [10.1063/1.1352643]2001   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Attig, N.FZJ* ; Lewerenz, M.FZJ* ; Sutmann, G.FZJ* ; Vogelsang, R.
Molecular dynamics algorithms for massively parallel systems
2000Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing Research Centre Jülich 8. - 10. Febr. 1999 / ed. by Rüdiger Esser .... - Singapore, 2000. - 981-02-4232-8. - S. 46 - 69 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Attig, N.
CRAY T3E and parallel molecular dynamics algorithms
2000Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing (NIC) ; Research Centre Jülich, Germany, 8-10 February 1999 / ed.: R. Esser ... - Singapore, 2000. - 981-02-4232-8. - S. 348 - 351 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Attig, N.FZJ* ; Lewerenz, M. ; Vogelsang, R.
DMMD : a modular molecular dynamics program für MPP-systems
19995th SGI/CRAY MPP Workshop : Bologna, 9.-10.9.1999 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ* ; Balucani, U. ; Garberoglio, G. ; Vallauri, R.
Analysis of single molecule dynamics in liquid HF
Chemical physics letters 315, 109 - 114 (1999) [10.1016/S0009-2614(99)01161-6]1999 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sutmann, G.FZJ*
Computer simulation of the nonlocal dielectric of polar liquids : boundary conditions revisited
Molecular physics 96, 1781 - 1788 (1999) [10.1080/00268979909483121]1999 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kornyshev, A. A.FZJ* ; Sutmann, G.FZJ*
Nonlocal dielectric function of water : how strong are the effects of intramolecular charge form factors?
Journal of molecular liquids 82, 151 - 160 (1999) [10.1016/S0167-7322(99)00049-5]1999 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Balucani, U. ; Bertolini, D. ; Sutmann, G.FZJ* ; Tani, A. ; Vallauri, R.
Velocity correlations in liquid hydrogen fluoride
The journal of chemical physics 111, 4663 - 4671 (1999) [10.1063/1.479228]1999   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS