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Publications of the SimLab Molecular Systems

2017, 2016, 2015, 2014, 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002

2017

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Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results
Polymers 9(1), 15 () [10.3390/polym9010015] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Performance Optimization of Parallel Applications in Diverse On-Demand Development Teams
High-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 () [10.1007/978-3-319-53862-4_16] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Parallel multiphase field simulations with OpenPhase
Computer physics communications 215, 173 - 187 () [10.1016/j.cpc.2017.01.023]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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JSC Guest Student Programme Proceedings 2016
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich IAS Series 33, iii, 191 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/acs.jctc.7b00156]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Towards a Flexible Cell-based Framework for Parallel Scale-Bridging Simulations in Materials Science: a First Case Study
Proceedings 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. () [10.4203/ccp.111.24]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cluster formation in stochastic disk systems
International Confernece of Numerical Analysis and Applied Mathematics, ICNAAM 2016, RhodesRhodes, Greece, 19 Sep 2016 - 25 Sep 20162016-09-192016-09-25 AIP conference proceedings 1863, 560089 () [10.1063/1.4992772] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2016

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Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics
Journal of computational physics 314, 14 - 34 () [10.1016/j.jcp.2016.02.065]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Multi-threaded Construction of Neighbour Lists for Particle Systems in OpenMP
Parallel 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 () [10.1007/978-3-319-32152-3_15]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/acs.jpca.5b12393] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of computational chemistry 37(5), 506 - 541 () [10.1002/jcc.24221]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations
Computer physics communications 204, 64 - 73 () [10.1016/j.cpc.2016.03.008]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Accelerating an FMM-Based Coulomb Solver with GPUs
Software for Exascale Computing - SPPEXA 2013-2015 / Bungartz, Hans-Joachim (Editor) ; Cham : Springer International Publishing, 2016, Chapter 22 ; ISSN: 1439-7358=2197-7100 ; ISBN: 978-3-319-40526-1=978-3-319-40528-5
SPPEXA Symposium 2016, MünchenMünchen, Germany, 25 Jan 2016 - 27 Jan 20162016-01-252016-01-27
Cham : Springer International Publishing, Lecture Notes in Computational Science and Engineering 113, 485 - 504 () [10.1007/978-3-319-40528-5_22] BibTeX | EndNote: XML, Text | RIS

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Complexity analysis of simulations with analytic bond-order potentials
Modelling and simulation in materials science and engineering 24(2), 025008 - () [10.1088/0965-0393/24/2/025008]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Green’s function enriched Poisson solver for electrostatics in many-particle systems
International 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. () [10.1063/1.4952328] BibTeX | EndNote: XML, Text | RIS

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The Mont-Blanc Prototype: An Alternative Approach for HPC Systems
Proceedings 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 () [10.1109/SC.2016.37]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

2015

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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 () [10.1166/jnn.2015.8416] BibTeX | EndNote: XML, Text | RIS

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Computational Trends in Solvation and Transport in Liquids - Lecture Notes
Jülich 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, Zentralbibliothek, IAS Series 28, vi, 614 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Retrospective of International Jülich CECAM School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 13(1), 110-111 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Mont-Blanc Project: First Phase successfully finished
Innovatives Supercomputing in Deutschland 13(2), 54-57 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JSC Guest Student Programme 2015 – GSP rocks JUQUEEN
Innovatives Supercomputing in Deutschland 13(2), 82 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Computer physics communications 190, 51 - 61 () [10.1016/j.cpc.2015.01.009]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper
Surface and coatings technology 280, 72 - 80 () [10.1016/j.surfcoat.2015.08.034]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Massively Parallel Multiphase Field Simulations
The 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 () [10.4203/ccp.107.5] BibTeX | EndNote: XML, Text | RIS

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Parallel Bond Order Potentials for Materials Science Simulations
The 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 () [10.4203/ccp.107.4] BibTeX | EndNote: XML, Text | RIS

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Portable Node-Level Performance Optimization for the Fast Multipole Method
Recent Trends in Computational Engineering - CE2014
3rd International Workshop on Computational Engineering, CE 2014, StuttgartStuttgart, Germany, 6 Oct 2014 - 10 Oct 20142014-10-062014-10-10
Cham : Springer International Publishing, Lecture Notes in Computational Science and Engineering 105, 29 - 46 () [10.1007/978-3-319-22997-3_2] BibTeX | EndNote: XML, Text | RIS

2014

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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 () [10.1002/cphc.201300784]  Download fulltext Files 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 () [10.1007/s00214-014-1511-8]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
The journal of chemical physics 141(7), 074105 () [10.1063/1.4892060] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JSC Guest Student Programme 2014 – Experience Scientific Computing
Innovatives Supercomputing in Deutschland 12(2), 86-87 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Jülich School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 12(2), 95-96 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Photo-double-ionization of ethylene and acetylene near threshold
Physical review / A 89(1), 013403 () [10.1103/PhysRevA.89.013403] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2013

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Hybrid Particle-Continuum Methods in Computational Materials Physics
Workshop 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. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
Molecular physics 111, 1 - 12 () [10.1080/00268976.2013.813590] BibTeX | EndNote: XML, Text | RIS

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Multiscale Modelling Methods for Applications in Materials Science
CECAM 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, IAS Series 19, 319 p. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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GROMEX – Unified Long-range Electrostatics and Flexible Ionization
Innovatives Supercomputing in Deutschland 11(2), 72-75 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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CECAM Tutorials at JSC
Innovatives Supercomputing in Deutschland 11(2), 100 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JSC Guest Student Programme on Scientific Computing 2013
Innovatives Supercomputing in Deutschland 11(2), 104-105 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Parallel Brownian dynamics simulations with the message-passing and PGAS programming models
Computer physics communications 184(4), 1191-1202 () [10.1016/j.cpc.2012.12.015]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C
The journal of supercomputing 65(3), 1050 - 1062 () [10.1007/s11227-012-0843-1]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Parallel Brownian Dynamics Simulation with MPI, OpenMP and UPC
Hybrid 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 () BibTeX | EndNote: XML, Text | RIS

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GASPI – A Partitioned Global Address Space Programming Interface
Facing 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 () [10.1007/978-3-642-35893-7_18] BibTeX | EndNote: XML, Text | RIS

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Comparison of scalable fast methods for long-range interactions
Physical review / E 88(6), 063308 () [10.1103/PhysRevE.88.063308] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Hydrogen bond network topology in liquid water and methanol: a graph theory approach
Physical chemistry, chemical physics 15(36), 15163 - 15171 () [10.1039/c3cp52271g]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
The journal of physical chemistry <Washington, DC> / A 117(13), 2790 - 2799 () [10.1021/jp400401f]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
Angewandte Chemie / International edition 52(9), 2581 - 2584 () [10.1002/anie.201207671]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Hybrid Particle-Continuum Methods in Computational Materials Physics - Proceedings
Hybrid 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, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 46, ii, 232 pages () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2012

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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Chemical reviews 112, 108 - 181 () [10.1021/cr200137a] BibTeX | EndNote: XML, Text | RIS

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Periodic Boundary Conditions and the Error-Controlled Fast Multipole Method
Jülich : Forschungszentrum Jülich, Zentralbibliothek, Schriften des Forschungszentrums Jülich : IAS Series 11, () = Wuppertal, Univ., Diss., 2012 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Interaction between graphene and the surface of SiO2
Journal of physics / Condensed matter 24, 305004 () [10.1088/0953-8984/24/30/305004] BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/ja3028845] BibTeX | EndNote: XML, Text | RIS

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Hierarchical Methods for Dynamics in Complex Molecular Systems
Jülich : Forschungszentrum, Schriften des Forschungszentrums Jülich : IAS Series 10, 540 pp. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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OSPRI: An Optimized One-Sided Communication Runtime for Leadership-Class Machines
The 6th Conference on Partitioned Global Address Space Programming Models, PGAS 12, Santa Barbara, CaliforniaSanta Barbara, California, USA, 10 Oct 2012 - 12 Oct 20122012-10-102012-10-12 10 p. ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Theoretical study of the reaction of LiBH4 with MgH2 in presence of carbon substrate
Revue roumaine de chimie 57(4-5), 435-442 ()  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

2011

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Hydrodynamic fluctuations in thermostatted multiparticle collision dynamics
Physical review / E 83, 046708 () [10.1103/PhysRevE.83.046708] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Classical Particle Simulations
Fast 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

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The Error-Controlled Fast Multipole Method for Open and Periodic Boundary Conditions
Fast 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. 85 - 114 BibTeX | EndNote: XML, Text | RIS

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Tumbling of polymers in semidilute solution under shear flow
epl 93, 54004 () [10.1209/0295-5075/93/54004] BibTeX | EndNote: XML, Text | RIS

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Multiparticle Collision Dynamics on the Cell Broadband Engine using CellSs
CCP 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 BibTeX | EndNote: XML, Text | RIS

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Fast Methods for Long-Range Interactions in Complex Systems
Physik-Journal 10, 62 () BibTeX | EndNote: XML, Text | RIS

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Columbus - a program system for advanced multireference theory calculations
Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 191 - 199 () [10.1002/wcms.25] BibTeX | EndNote: XML, Text | RIS

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

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Fast Methods for Long-Range Interactions in Complex Systems
Jülich : Forschungszentrum, Zentralbibliothek, Schriften des Forschungszentrums Jülich : IAS Series 6, () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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CECAM - Jülich Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 9(2), 84 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2010

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High Throughput Parallel-I/O using SIONlib for Mesoscopic Particle Dynamics Simulations on Massively Parallel Computers
Parallel 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 BibTeX | EndNote: XML, Text | RIS

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Cell-level canonical sampling by velocity scaling for multiparticle collision dynamics simulations
Journal of computational physics 229, 168 - 177 () [10.1016/j.jcp.2009.09.024] BibTeX | EndNote: XML, Text | RIS

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Extending scalability of MP2C to more than 250k compute core
Jülich 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

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Semidilute Polymer Systems under Shear Flow
NIC 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

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Mesoscopic Simulations of Hydrodynamic Interactions Using a Particle-Based Model on Cell Broadband Engine
Mitteilungen - Gesellschaft für Informatik e.V., Parallel-Algorithmen und -Rechnerstrukturen, Nr. 26, Dezember 2009, S. 17 - 26   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Adaptives Lastbalance-Verfahren für Gebietszerlegung in der Molekulardynamik
Jülich : Forschungszentrum Jülich, Schriften des Forschungszentrums Jülich 4323, () = Aachen, FH, Campus Jülich, Masterarbeit OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
Physical Chemistry Chemical Physics 12, 6896 - 6920 () [10.1039/c002859b] BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/jp103101t] BibTeX | EndNote: XML, Text | RIS

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Toward an Improved Ground State Potential Energy Surface of Ozone
The journal of physical chemistry <Washington, DC> / A 114, 9927 - 9935 () [10.1021/jp104182q] BibTeX | EndNote: XML, Text | RIS

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Ab Initio Study of the VUV-Induced Multistate Photodynamics of Formaldehyde
The journal of physical chemistry <Washington, DC> / A 114, 11436 - 11449 () [10.1021/jp106777z] BibTeX | EndNote: XML, Text | RIS

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The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Chemical physics 375, 110 - 117 () [10.1016/j.chemphys.2010.07.034] BibTeX | EndNote: XML, Text | RIS

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Does Stacking Restrain the Photodynamics of Individual Nucleobases?
Journal of the American Chemical Society 132, 8261 - 8263 () [10.1021/ja1029705] BibTeX | EndNote: XML, Text | RIS

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Particle Methods on Multicore Architectures: Experiences and Future Plans
ICNAAM 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 BibTeX | EndNote: XML, Text | RIS

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Particle Based Simulations of Complex Systems with MP2C: Hydrodynamics and Electrostatics
ICNAAM 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 BibTeX | EndNote: XML, Text | RIS

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Semidilute Polymer Solutions at Equilibrium and under Shear Flow
Macromolecules 43, 10107 - 10116 () [10.1021/ma101836x] BibTeX | EndNote: XML, Text | RIS

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Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 8(2), 64 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Azomethane: Nonadiabatic Photodynamical Simulations in Solution
The journal of physical chemistry <Washington, DC> / A 114, 12585 - 12590 () [10.1021/jp108844g] BibTeX | EndNote: XML, Text | RIS

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Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
Physical Chemistry Chemical Physics 12, 12719 - 12726 () [10.1039/c0cp00174k] BibTeX | EndNote: XML, Text | RIS

2009

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Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic
NIC 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 ()  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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ScaFaCoS - when Long Range Goes Parallel
Innovatives Supercomputing in Deutschland: inSiDE 7(1), 58 - 59 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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

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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 () [10.1021/jp905254u] BibTeX | EndNote: XML, Text | RIS

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Mesoscopic Simulations on Cell Broadband Engine using Stochastic Rotation Dynamics 4299
Jülich : Forschungszentrum, Zenralbibliothek, Berichte des Forschungszentrums Jülich 4299, V, 135 p () = Aachen, FH., Standort Jülich, Master, 2009 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Rigid molecule approximation in memory function-based models for molecular liquids: Application to liquid water
Zeitschrift für Physikalische Chemie 223, 957 - 978 () [10.1524/zpch.2009.6063] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2008

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The Accuracy of Molecular Bond Lengths Computed by Multireference Electronic Structure Methods
Chemical physics 349, () [10.1016/j.chemphys.2008.03.009] BibTeX | EndNote: XML, Text | RIS

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A Fast Wavelet Based Implementation to Calculate Coulomb Potentials on the Cell/B.E.
High 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 BibTeX | EndNote: XML, Text | RIS

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Probability distributions of Hamiltonian changes in linear magnetic systems under discontinuous perturbations
Journal of statistical mechanics: theory and experiment P05009 () [10.1088/1742-5468/2008/05/P05009] BibTeX | EndNote: XML, Text | RIS

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Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods
Journal of statistical mechanics: theory and experiment P07012 () [10.1088/1742-5468/2008/07/P07012] BibTeX | EndNote: XML, Text | RIS

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Scaling laws and memory effects in the dynamics of liquids and proteins
Physics of particles and nuclei letters 5, 189 - 195 () [10.1134/S1547477108030114] BibTeX | EndNote: XML, Text | RIS

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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 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
Parallel 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

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Parallel 2d-Wavelet Transform on the Cell/B.E. for Fast Calculation of Coulomb Potentials
NIC 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 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2007

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NFFT based extension of a particle simulation method using multigrid
Proceedings in applied mathematics and mechanics 7, 2140005 - 2140006 () [10.1002/pamm.200700223] BibTeX | EndNote: XML, Text | RIS

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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, () 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 () [10.1016/j.cam.2006.03.008] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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On the ground and some low-lying excited states of ScB: A multiconfigurational study
The journal of chemical physics 126, 214311 () [10.1063/1.2741522] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modeling diffusion on heterogeneous lattices: Derivation of general analytical expressions and verification for a two-dimensional square lattice
Physical review / B 75, 085401 () [10.1103/PhysRevB.75.085401] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Non-equilibrium work theorems for the two-dimensional Ising model
Journal of statistical mechanics: theory and experiment 2007, P04010 () [10.1088/1742-5468/2007/04/P04010] BibTeX | EndNote: XML, Text | RIS

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Latency-Optimized Parallelization of the FMM Near-Field Computations
Computation Science - ICCS 2007 : 7th International Conference, Beijing, China, May 27 - 30, 2007 ; Proceedings, Part I. - Berlin, Springer, 2007. - (Lecture Notes in Computer Science ; 4487). - 978-3-540-72583-1. - S. 716 - 722 BibTeX | EndNote: XML, Text | RIS

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A Load Balanced Force-Domain Decomposition Algorithm for Parallel Molecular Dynamics Simulations
NIC 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 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Einsatz von FPGAs für molekulardynamische Rechnungen
Jülich : Forschungszentrum Jülich, Zentralinstitut für Angewandte Mathematik () = Aachen, Fachhochsch., Standort Jülich, Dipl., 2007 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
Parallel 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

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Surface diffusion of particles adsorbed on an inhomogeneous lattice with two non-equivalent sites
Surface science 601, 4001 - 4004 () [10.1016/j.susc.2007.04.030] BibTeX | EndNote: XML, Text | RIS

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Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
NIC 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 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Parallel Molecular Dynamics Simulations
JULI 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

2006

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Two-dimensional chiral model for liquid crystals, bent hard needles: a Monte Carlo simulation
The journal of chemical physics 125, 104908 () [10.1063/1.2338313] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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High-order compact solvers for the three-dimensional Poisson equation
Journal of Computational and Applied Mathematics 187, 142 - 170 () [10.1016/j.cam.2005.03.041] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Basis Sets, Accuracy, and Calibration in Quantum Chemistry
NIC 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 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics - Vision and Reality
NIC 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 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Optimization of neighbor list techniques in liquid matter simulations
Journal of molecular liquids 125, () [10.1016/j.molliq.2005.11.029] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modern Electron Correlation Methods in Quantum Chemistry
Computational 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

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The Fast Multipole Method - Alternative Gradient Algorithm and Parallelization
Jülich : Forschungszentrum, Zentralbibliothek, Berichte des Forschungszentrums Jülich 4215, () = Chemnitz, Univ., Dipl., 2006 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1063/1.2403877] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A High Accurate and Optimal Method to Calculate Long Range Interactions
From 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

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A Fast Wavelet Based Evaluation of Coulomb Potentials in Molecular Systems
NIC 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. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Highly Accurate and Optimal Method to Calculate Long Range Interactions
NIC 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. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Clar's sextet rule is a consequence of the sigma-electron framework
The journal of physical chemistry <Washington, DC> / A 110, 10135 - 10147 () [10.1021/jp062917b] BibTeX | EndNote: XML, Text | RIS

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Atom diffusion in a simple cubic lattice: Real-space renormalization group and Monte Carlo calculations
Physical review / B 73, 245419 () [10.1103/PhysRevB.73.245419] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2005

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A particle-particle particle-multigrid algorithm for long range interactions in molecular systems
Computer physics communications 169, 343 - 346 () [10.1016/j.cpc.2005.03.077] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/jp0532871] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2004

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Wird I-125UdR durch Coulomb-Explosion zerstört?
Proceedings der 7. Jahrestagung der Gesellschaft für Biologische Strahlenforschung / G. Taucher-Scholz. - Darmstadt, 2004. - 3-00-013476-X. - S. 1 BibTeX | EndNote: XML, Text | RIS

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Scaling of the Memory Function and Brownian Motion
The journal of chemical physics 120, 1667 - 1669 () [10.1063/1.1642599] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dominant Role of the pi Framework in Cyclobutadiene
The journal of physical chemistry <Washington, DC> / A 108, 9126 - 9133 () [10.1021/jp0489626] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Origin of Aromaticity: Important Role of the Sigma Framework in Benzene
ChemPhysChem 5, 1352 - 1364 () [10.1002/cphc.200400061] BibTeX | EndNote: XML, Text | RIS

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Parallel DFT in TURBOMOLE, Linear Algebra
High 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

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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, () [10.1007/s00214-003-0530-7] BibTeX | EndNote: XML, Text | RIS

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Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
Molecular physics 102, 649 - 657 () [10.1080/0026897041001695697] BibTeX | EndNote: XML, Text | RIS

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Is Coulomb explosion a damaging mechanism for 125-IUdR?
International Journal of Radiation Biology 80, () [10.1080/09553000400017614] BibTeX | EndNote: XML, Text | RIS

2003

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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 () [10.1135/cccc20030447] BibTeX | EndNote: XML, Text | RIS

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Valence and Rydberg states of protonated formaldehyde
Chemical physics letters 374, 587 - 593 () [10.1016/0009-2614(03)00770-X] BibTeX | EndNote: XML, Text | RIS

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Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface
Physical review / A 68, 032902-1 - 032902-13 () [10.1103/PhysRevA.68.032902] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Collective dynamics of liquid HCl: The density and longitudinal current correlations
The journal of chemical physics 118, 202 - 208 () [10.1063/1.1524620] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mass and size effects of the memory function of tracer particles
The journal of chemical physics 118, 5283 - 5286 () [10.1063/1.1562620] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

2002

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Phase behaviour of columnar DNA assemblies
Physical review letters 89, 18303 - 18307 () [10.1103/PhysRevLett.89.018303] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle
Computer physics communications 147, 374 - 377 () [10.1016/S0010-4655(02)00308-9] BibTeX | EndNote: XML, Text | RIS

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Time and length scales for diffusion in liquids
Physical review / E 65, 060201 () [10.1103/PhysRevE.65.060201] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids
The journal of chemical physics 117, 3278 - 3288 () [10.1063/1.1493775] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
Molecular physics 100, 2839 - 2847 () [10.1080/00268970210125359] BibTeX | EndNote: XML, Text | RIS

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Dynamics of the hydrogen bond network in liquid water
Journal of molecular liquids 98/99, 215 - 226 () [10.1016/S0167-7322(01)00320-8] BibTeX | EndNote: XML, Text | RIS

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Dynamical properties of hydrogen bonded liquids
Journal of molecular liquids 96-97, 19 - 29 () [10.1016/S0167-7322(01)00323-3] BibTeX | EndNote: XML, Text | RIS

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Long-Range Interactions in Many-Particle Simulation
NIC 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 ()  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Classical Molecular Dynamics
NIC 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 ()  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS


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