| Versatile object-oriented toolkit for coarse-graining applications V Rühle, C Junghans, A Lukyanov, K Kremer, D Andrienko Journal of Chemical Theory and Computation 5 (12), 3211-3223, 2009 | 508 | 2009 |
| Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining? H Wang, C Junghans, K Kremer The European Physical Journal E: Soft Matter and Biological Physics 28 (2 …, 2009 | 290 | 2009 |
| Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir S Fritsch, S Poblete, C Junghans, G Ciccotti, L Delle Site, K Kremer Physical Review Letters 108, 170602, 2012 | 176 | 2012 |
| Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat C Junghans, M Praprotnik, K Kremer Soft Matter 4 (1), 156-161, 2007 | 148 | 2007 |
| Microcanonical analyses of peptide aggregation processes C Junghans, M Bachmann, W Janke Physical review letters 97 (21), 218103, 2006 | 135 | 2006 |
| Kirkwood-Buff coarse-grained force fields for aqueous solutions P Ganguly, D Mukherji, C Junghans, NFA van der Vegt Journal of Chemical Theory and Computation 8 (5), 1802–1807, 2012 | 80 | 2012 |
| Relative entropy and optimization-driven coarse-graining methods in VOTCA SY Mashayak, MN Jochum, K Koschke, NR Aluru, V Rühle, C Junghans PLoS one 10 (8), e0131754, 2015 | 77 | 2015 |
| Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles C Junghans, M Bachmann, W Janke The Journal of chemical physics 128, 085103, 2008 | 74 | 2008 |
| Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces BP Lambeth, C Junghans, K Kremer, C Clementi, L Delle Site The Journal of chemical physics 133 (22), 221101, 2010 | 70 | 2010 |
| Structure formation of toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GroMaCS S Fritsch, C Junghans, K Kremer Journal of Chemical Theory and Computation 8 (2), 398-403, 2012 | 69 | 2012 |
| Hybrid Approaches to Coarse‐Graining using the VOTCA Package: Liquid Hexane V Rühle, C Junghans Macromolecular Theory and Simulations 20 (7), 472-477, 2011 | 62 | 2011 |
| Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics C Junghans, D Perez, T Vogel Journal of Chemical Theory and Computation 10, 1843-1847, 2014 | 50 | 2014 |
| Adaptive resolution molecular dynamics technique: Down to the essential C Krekeler, A Agarwal, C Junghans, M Praprotnik, L Delle Site The Journal of chemical physics 149 (2), 2018 | 45 | 2018 |
| Statistical mechanics of aggregation and crystallization for semiflexible polymers C Junghans, M Bachmann, W Janke EPL (Europhysics Letters) 87, 40002, 2009 | 45 | 2009 |
| Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP J Wehner, L Brombacher, J Brown, C Junghans, O Caylak, Y Khalak, ... Journal of chemical theory and computation, 2018 | 40 | 2018 |
| ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation HV Guzman, N Tretyakov, H Kobayashi, AC Fogarty, K Kreis, J Krajniak, ... Computer Physics Communications 238, 66-76, 2019 | 37 | 2019 |
| A reference implementation of the adaptive resolution scheme in ESPResSo C Junghans, S Poblete Computer Physics Communications 181 (8), 1449-1454, 2010 | 29 | 2010 |
| Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP G Tirimbò, V Sundaram, O Çaylak, W Scharpach, J Sijen, C Junghans, ... The Journal of Chemical Physics 152 (11), 114103, 2020 | 28 | 2020 |
| C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids TE de Oliveira, PA Netz, K Kremer, C Junghans, D Mukherji The Journal of Chemical Physics 144 (17), 2016 | 28 | 2016 |
| Distributed Database Kriging for Adaptive Sampling (D2KAS) D Roehm, RS Pavel, K Barros, B Rouet-Leduc, AL McPherson, ... Computer Physics Communications 192, 138-147, 2015 | 28 | 2015 |
| Adaptive resolution simulation of salt solutions S Bevc, C Junghans, K Kremer, M Praprotnik New Journal of Physics 15, 105007, 2013 | 28 | 2013 |
| Enabling particle applications for exascale computing platforms SM Mniszewski, J Belak, JL Fattebert, CFA Negre, SR Slattery, ... The International Journal of High Performance Computing Applications 35 (6 …, 2021 | 27 | 2021 |
| Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media N Lubbers, A Agarwal, Y Chen, S Son, M Mehana, Q Kang, S Karra, ... Scientific Reports 10 (1), 13312, 2020 | 27 | 2020 |
| Spatial adaptive sampling in multiscale simulation B Rouet-Leduc, K Barros, E Cieren, V Elango, C Junghans, T Lookman, ... Computer Physics Communications 185 (7), 1857-1864, 2014 | 27 | 2014 |
| Simulation approaches to soft matter: Generic statistical properties vs. chemical details M Praprotnik, C Junghans, L Delle Site, K Kremer Computer Physics Communications 179 (1), 51-60, 2008 | 25 | 2008 |
| Numerical Comparison of Wang-Landau Sampling and Parallel Tempering for Met-Enkephalin C Junghans, UHE Hansmann International Journal of Modern Physics C 17 (6), 817, 2006 | 22 | 2006 |
| Multiscale simulation of liquid water using a four-to-one mapping for coarse-graining A Nagarajan, C Junghans, S Matysiak Journal of Chemical Theory and Computation 9 (11), 5168-5175, 2013 | 20 | 2013 |
| Hierarchies in nucleation transitions C Junghans, W Janke, M Bachmann Computer Physics Communications 182 (9), 1937–1940, 2010 | 17 | 2010 |
| TADSim: Discrete Event-based Performance Prediction for Temperature Accelerated Dynamics SM Mniszewski, C Junghans, AF Voter, D Perez, SJ Eidenbenz Transactions on Modeling and Computer Simulation (TOMACS) 25 (3), 2015 | 16 | 2015 |
| Accommodating Thread-Level Heterogeneity in Coupled Parallel Applications SK Gutiérrez, K Davis, DC Arnold, RS Baker, RW Robey, P McCormick, ... Proceedings of the IEEE International Parallel and Distributed Processing …, 2017 | 15 | 2017 |
| STOCK: Structure Mapper and Online Coarse-Graining Kit for Molecular Simulations, S Bevc, C Junghans, M Praprotnik Journal of Computational Chemistry 36 (7), 467-477, 2015 | 15 | 2015 |
| Multiscale simulation of plasma flows using active learning A Diaw, K Barros, J Haack, C Junghans, B Keenan, YW Li, D Livescu, ... Physical Review E 102 (2), 023310, 2020 | 13 | 2020 |
| Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes HV Guzman, C Junghans, K Kremer, T Stuehn Physical Review E 96 (5), 053311, 2017 | 11 | 2017 |
| Cabana: A Performance Portable Library for Particle-Based Simulations S Slattery, ST Reeve, C Junghans, D Lebrun-Grandié, R Bird, G Chen, ... Journal of Open Source Software 7 (72), 4115, 2022 | 10 | 2022 |
| Parthenon—a performance portable block-structured adaptive mesh refinement framework P Grete, JC Dolence, JM Miller, J Brown, B Ryan, A Gaspar, F Glines, ... The International Journal of High Performance Computing Applications 37 (5 …, 2023 | 9 | 2023 |
| Asynchronous distributed-memory task-parallel algorithm for compressible flows on unstructured 3D Eulerian grids J Bakosi, R Bird, F Gonzalez, C Junghans, W Li, H Luo, A Pandare, ... Advances in Engineering Software 160, 102962, 2021 | 8 | 2021 |
| Proxy App Prospectus for ECP Application Development Projects J Cook, H Finkel, C Junghans, P McCorquodale, RS Pavel, DF Richards Lawrence Livermore National Lab.(LLNL), Livermore, CA (United States), 2017 | 7 | 2017 |
| Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique C Junghans, A Agarwal, L Delle Site Computer Physics Communications 215, 20-25, 2017 | 7 | 2017 |
| Database assisted distribution to improve fault tolerance for multiphysics applications RS Pavel, AL McPherson, TC Germann, C Junghans Proceedings of the 2nd International Workshop on Hardware-Software Co-Design …, 2015 | 6 | 2015 |
| Optimization Principles for Codesign applied to Molecular Dynamics: Design Space Exploration, Performance Prediction, and Optimization Strategies S Eidenbenz, K Davis, A Voter, H Djidjev, L Gurvits, C Junghans, ... DOE ASCR Exascale Research Conference, Portland, OR, April 2012, 8, 2012 | 5 | 2012 |
| Code modernization strategies for short-range non-bonded molecular dynamics simulations J Vance, ZH Xu, N Tretyakov, T Stuehn, M Rampp, S Eibl, C Junghans, ... Computer Physics Communications 290, 108760, 2023 | 3 | 2023 |
| Aggregation of Mesoscopic Protein-like Heteropolymers C Junghans University of Leipzig, 2006 | 3 | 2006 |
| Using heterogeneous GPU nodes with a Cabana-based implementation of MPCD R Halver, C Junghans, G Sutmann Parallel Computing 117, 103033, 2023 | 2 | 2023 |
| Grand canonical molecular dynamics simulations S Fritsch, S Poblete, L Delle Site, K Kremer, G Ciccotti, C Junghans | 2 | 2011 |
| Shallow Moist Convection T Weidauer, C Junghans, O Pauluis, M Pütz, J Schumacher John von Neumann Institute for Computing NIC Symposium 2010 Proceedings, 24 …, 2010 | 2 | 2010 |
| Between the scales: Water from different perspectives C Junghans Johannes Gutenberg University of Mainz, Germany, 2010 | 2 | 2010 |
| Kokkos-Based Implementation of MPCD on Heterogeneous Nodes R Halver, C Junghans, G Sutmann Parallel Processing and Applied Mathematics: 14th International Conference …, 2023 | 1 | 2023 |
| GLUE Code: A framework handling communication and interfaces between scales A Pachalieva, RS Pavel, JE Santos, A Diaw, N Lubbers, M Mehana, ... Journal of Open Source Software 7 (80), 4822, 2022 | 1 | 2022 |
| Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications, Perspectives L Delle Site, A Agarwal, C Junghans, H Wang Multiscale Methods in Molecular Biophysics, 2016 | 1 | 2016 |
| Adaptive resolution schemes C Junghans, M Praprotnik, L Delle Site Multiscale Simulation Methods in Molecular Sciences: Lecture Notes 42, 359, 2009 | 1 | 2009 |
| Cross-check methods in protein simulations C Junghans, UHE Hansmann From Computational Biophysics to Systems Biology (CBSB06): Proceedings 34 …, 2006 | 1 | 2006 |
| Co-design for Particle Applications at Exascale ST Reeve, JL Fattebert, S DeWitt, D Joy, P Seleson, S Slattery, ... Computing in Science & Engineering, 2024 | | 2024 |
| Predictive scale-bridging simulations through active learning S Karra, M Mehana, N Lubbers, Y Chen, A Diaw, JE Santos, A Pachalieva, ... Scientific Reports 13 (1), 16262, 2023 | | 2023 |
| Polydots, soft nanoparticles, at membrane interfaces S Wijesinghe, C Junghans, D Perahia, GS Grest RSC Advances 13 (28), 19227-19234, 2023 | | 2023 |
| Gromacs User Manual Version E Apol, R Apostolov, HJC Berendsen, A van Buuren, P Bjelkmar, ... doi.org/10.13140/2.1.1310.0480, 2013 | | 2013 |
| Gentoo Linux: Quelltexte und Rolling Releases C Junghans, AK Hüttel, U Müller c't Magazin 16, 162, 2012 | | 2012 |
| Phase Separation in Peptide Aggregation Processes-Multicanonical Study of a Mesoscopic Model C Junghans, M Bachmann, W Janke From Computational Biophysics to Systems Biology (CBSB07): Proceedings 36 …, 2007 | | 2007 |
| Modern Methods in Protein Simulations C Junghans Beiträge zum Wissenschaftlichen Rechnen Ergebnisse des …, 2005 | | 2005 |
| The Method of Multicanonical Simulations in Different Models C Junghans University of Leipzig, 2005 | | 2005 |
Kurt KremerProfessor, Max Planck Institute for Polymer ResearchVerified email at mpip-mainz.mpg.de
