Recent 10 publications of the SDL Molecular Systems
Journal Article
Statistics of Global Stochastic Optimization: how many steps to hit the target?
Mathematics 13(20), 3269 (2025) [10.3390/math13203269] special issue: "Statistics for Stochastic Processes"
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Journal Article
Nanoindentation simulations for copper and tungsten with adaptive-precision potentials
Physical review materials 9(9), 093805 (2025) [10.1103/2lkd-l6gt]
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Contribution to a conference proceedings/Contribution to a book
Assessing the Performance of Portable Programming Models Across GPU Vendors for the N-Body Problem
Parallel Processing and Applied Mathematics
Parallel Processing and Applied Mathematics, PPAM2024, OstravaOstrava, Czech Republic, 8 Sep 2024 - 11 Sep 2024
Cham : Springer Nature Switzerland, Lecture Notes in Computer Science 15580, 119 - 133 (2025) [10.1007/978-3-031-85700-3_9] special issue: "Parallel Processing and Applied Mathematics" (978-3-031-85700-3)
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Journal Article
Adaptive-precision potentials for large-scale atomistic simulations
The journal of chemical physics 162(11), 114119 (2025) [10.1063/5.0245877] special issue: "Molecular Dynamics, Methods and Applications 60 Years after Rahman"
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Journal Article
Effect of implementations of the N-body problem on the performance and portability across GPU vendors
Future generation computer systems 169, 107802 (2025) [10.1016/j.future.2025.107802]
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Journal Article
Modeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations
Journal of materials science & technology 213, 98 - 108 (2025) [10.1016/j.jmst.2024.06.030]
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Journal Article
VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
The journal of open source software 9(99), 6864 (2024) [10.21105/joss.06864]
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Contribution to a conference proceedings/Contribution to a book
Dynamics of polymer electrolyte with LiTFSI via Quasi-Elastic Neutron Scattering
European Conference on Neutron Scattering 2023, ECNS 2023, GarchingGarching, Germany, 20 Mar 2023 - 23 Mar 2023
The European physical journal / Web of Conferences 286, 04005 pp. (2023) [10.1051/epjconf/202328604005]
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Contribution to a conference proceedings/Contribution to a book
Kokkos-Based Implementation of MPCD on Heterogeneous Nodes
International Conference on Parallel Processing and Applied Mathematics, PPAM 2022, GdanskGdansk, Poland, 11 Sep 2022 - 14 Sep 2022
Cham : Springer International Publishing, Lecture Notes in Computer Science 13827, 3-13 (2023) [10.1007/978-3-031-30445-3_1]
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Journal Article
Using heterogeneous GPU nodes with a Cabana-based implementation of MPCD
Parallel computing 117, 103033 (2023) [10.1016/j.parco.2023.103033]
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