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Complete publication list of the SimLab Molecular Systems

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Magnetic structures, spin-flop transition, and coupling of Eu and Mn magnetism in the Dirac semimetal EuMnBi$_2$
Physical review research 2(4), 043100 () [10.1103/PhysRevResearch.2.043100] BibTeX | EndNote: XML, Text | RIS

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Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability
Journal of parallel and distributed computing 138, 48 - 54 () [10.1016/j.jpdc.2019.12.003] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver
Parallel 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 () [10.1007/978-3-030-43222-5_4] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Consistent Boundary Method for the Material Point Method - Using Image Particles to Reduce Boundary Artefacts
VI 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 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Multi-Level Load Balancing for Parallel Particle Simulations
VI 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 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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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 () [10.1177/1094342017727060]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Spontaneous Fluctuations in Mesoscopic Simulations of Nematic Liquid Crystals
Fluctuation and noise letters 18(3), 1950011 () [10.1142/S0219477519500111]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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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 () [10.1007/978-3-319-96271-9_7]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres
Computational materials science 155, 439 - 449 () [10.1016/j.commatsci.2018.08.055] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures
Parallel 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 () [10.1007/978-3-319-78054-2_23] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL
The journal of supercomputing 74(4), 1522 - 1533 () [10.1007/s11227-017-2232-2] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository 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 Melville, NY : Inst., AIP conference proceedings 1863, 560089 pp. () [10.1063/1.4992772] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository 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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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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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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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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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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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

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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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

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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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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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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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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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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

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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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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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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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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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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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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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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 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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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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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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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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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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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

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

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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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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

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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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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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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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Fast Methods for Long-Range Interactions in Complex Systems
Physik-Journal 10, 62 () 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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Tumbling of polymers in semidilute solution under shear flow
epl 93, 54004 () [10.1209/0295-5075/93/54004] 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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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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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

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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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Summer School on Fast Methods for Long-Range Interactions in Complex Systems
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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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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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Particle Methods on Multicore Architectures: Experiences and Future Plans
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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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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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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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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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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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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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Adaptives Lastbalance-Verfahren für Gebietszerlegung in der Molekulardynamik
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Berichte des Forschungszentrums Jülich 4323, 78, VI p. () = Aachen, FH, Campus Jülich, Masterarbeit OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository 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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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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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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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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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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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

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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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Kein Mangel an Rechenzeit
Nachrichten aus der Chemie 57, 663 - 666 () [10.1002/nadc.200966342] 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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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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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

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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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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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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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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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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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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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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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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

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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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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
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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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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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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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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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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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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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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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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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

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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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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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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 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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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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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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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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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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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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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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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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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

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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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Is Coulomb explosion a damaging mechanism for 125-IUdR?
International Journal of Radiation Biology 80, () [10.1080/09553000400017614] 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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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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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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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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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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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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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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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

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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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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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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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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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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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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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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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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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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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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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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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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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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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The collective dynamical properties of HCl : the transverse current correlations
The journal of chemical physics 114, 8467 - 8472 () [10.1063/1.1352643] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular dynamics algorithms for massively parallel systems
Workshop 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

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CRAY T3E and parallel molecular dynamics algorithms
Workshop 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

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DMMD : a modular molecular dynamics program für MPP-systems
5th SGI/CRAY MPP Workshop : Bologna, 9.-10.9.1999 BibTeX | EndNote: XML, Text | RIS

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Analysis of single molecule dynamics in liquid HF
Chemical physics letters 315, 109 - 114 () [10.1016/S0009-2614(99)01161-6] BibTeX | EndNote: XML, Text | RIS

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Computer simulation of the nonlocal dielectric of polar liquids : boundary conditions revisited
Molecular physics 96, 1781 - 1788 () [10.1080/00268979909483121] BibTeX | EndNote: XML, Text | RIS

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Nonlocal dielectric function of water : how strong are the effects of intramolecular charge form factors?
Journal of molecular liquids 82, 151 - 160 () [10.1016/S0167-7322(99)00049-5] BibTeX | EndNote: XML, Text | RIS

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Velocity correlations in liquid hydrogen fluoride
The journal of chemical physics 111, 4663 - 4671 () [10.1063/1.479228] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS