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Richard Grunzke
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2010 – 2019
- 2019
- [j15]Richard Grunzke, Volker Hartmann, Thomas Jejkal, Helen Kollai, Ajinkya Prabhune, Hendrik Herold, Aline Deicke, Christiane Dressler, Julia Dolhoff, Julia Stanek, Alexander Hoffmann, Ralph Müller-Pfefferkorn, Torsten Schrade, Gotthard Meinel, Sonja Herres-Pawlis, Wolfgang E. Nagel:
The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. Future Gener. Comput. Syst. 94: 879-894 (2019) - 2018
- [j14]Sandra Gesing, Rion Dooley, Marlon E. Pierce, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann:
Gathering requirements for advancing simulations in HPC infrastructures via science gateways. Future Gener. Comput. Syst. 82: 544-554 (2018) - [c20]Richard Grunzke, Volker Hartmann, Thomas Jejkal, Helen Kollai, Christiane Dressler, Julia Dolhoff, Julia Stanek, Hendrik Herold, Alexander Hoffmann, Ralph Müller-Pfefferkorn, Torsten Schrade, Sonja Herres-Pawlis, Gotthard Meinel, Wolfgang E. Nagel:
Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. PDP 2018: 334-338 - 2017
- [j13]Richard Grunzke, Jens Krüger, René Jäkel, Wolfgang E. Nagel, Sonja Herres-Pawlis, Alexander Hoffmann:
Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. J. Grid Comput. 15(1): 41-53 (2017) - [j12]Richard Grunzke, Ralph Müller-Pfefferkorn, Wolfgang E. Nagel, Tobias Adolph, Christoph Biardzki, Anton Frank, Arndt Bode, Anastasia Kazakova, Fidan Limani, Atif Latif, Anja Busch, Timo Borst, Klaus Tochtermann, Maximilian Neumann, Nelson Tavares de Sousa, Ingo Thomsen, Wilhelm Hasselbring, Jakob Tendel, Hans-Joachim Bungartz, Christian Grimm:
Challenges in Creating a Sustainable Generic Research Data Infrastructure. Softwaretechnik-Trends 37(2) (2017) - [c19]Lukas Zimmermann, Richard Grunzke, Jens Krüger:
Maintaining a Science Gateway - Lessons Learned from MoSGrid. HICSS 2017: 1-10 - [c18]Richard Grunzke, Maximilian Neumann, Thomas Ilsche, Volker Hartmann, Thomas Jejkal, Rainer Stotzka, Andreas Knüpfer, Wolfgang E. Nagel:
Design Evaluation of a Performance Analysis Trace Repository. ICCS 2017: 2190-2199 - [i2]Richard Grunzke, Volker Hartmann, Thomas Jejkal, Ajinkya Prabhune, Hendrik Herold, Aline Deicke, Alexander Hoffmann, Torsten Schrade, Gotthard Meinel, Sonja Herres-Pawlis, Rainer Stotzka, Wolfgang E. Nagel:
Towards a metadata-driven multi-community research data management service. PeerJ Prepr. 5: e2831 (2017) - 2016
- [b1]Richard Grunzke:
Generic Metadata Handling in Scientific Data Life Cycles. Dresden University of Technology, 2016 - [j11]Alvaro Aguilera, Richard Grunzke, Dirk Habich, Johannes Luong, Dirk Schollbach, Ulf Markwardt, Jochen Garcke:
Advancing a Gateway Infrastructure for Wind Turbine Data Analysis. J. Grid Comput. 14(4): 499-514 (2016) - [j10]Sandra Gesing, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann:
Using Science Gateways for Bridging the Differences between Research Infrastructures. J. Grid Comput. 14(4): 545-557 (2016) - [j9]Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger, Tamás Kiss, Sonja Herres-Pawlis, Gábor Terstyánszky:
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. J. Cheminformatics 8(1): 58:1-58:17 (2016) - [c17]Richard Grunzke, Florian Jug, Bernd Schuller, René Jäkel, Gene Myers, Wolfgang E. Nagel:
Seamless HPC Integration of Data-Intensive KNIME Workflows via UNICORE. Euro-Par Workshops 2016: 480-491 - [c16]Krzysztof Benedyczak, Bernd Schuller, Maria Petrova-El Sayed, Jedrzej Rybicki, Richard Grunzke:
UNICORE 7 - Middleware services for distributed and federated computing. HPCS 2016: 613-620 - [c15]Richard Grunzke, Volker Hartmann, Thomas Jejkal, Ajinkya Prabhune, Hendrik Herold, Aline Deicke, Alexander Hoffmann, Torsten Schrade, Gotthard Meinel, Sonja Herres-Pawlis, Rainer Stotzka, Wolfgang E. Nagel:
Towards a Metadata-driven Multi-Community Research Data Management Service. IWSG 2016 - [c14]André Giesler, Myriam Czekala, Björn Hagemeier, Richard Grunzke:
UniProv: A Flexible Provenance Tracking System for UNICORE. JHPCS 2016: 233-242 - 2015
- [j8]Sonja Herres-Pawlis, Alexander Hoffmann, Ákos Balaskó, Péter Kacsuk, Georg Birkenheuer, André Brinkmann, Luis de la Garza, Jens Krüger, Sandra Gesing, Richard Grunzke, Gábor Terstyánszky, Noam Weingarten:
Quantum chemical meta-workflows in MoSGrid. Concurr. Comput. Pract. Exp. 27(2): 344-357 (2015) - [c13]Richard Grunzke, Alvaro Aguilera, Wolfgang E. Nagel, Jens Krüger, Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing:
Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery. e-Science 2015: 371-380 - [c12]Gary A. McGilvary, Malcolm P. Atkinson, Sandra Gesing, Alvaro Aguilera, Richard Grunzke, Eva Sciacca:
Enhanced Usability of Managing Workflows in an Industrial Data Gateway. e-Science 2015: 495-502 - [c11]Sandra Gesing, Rion Dooley, Marlon E. Pierce, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann:
Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability. HPCS 2015: 19-26 - [i1]Gary A. McGilvary, Malcolm P. Atkinson, Sandra Gesing, Alvaro Aguilera, Richard Grunzke, Eva Sciacca:
Enhanced Usability of Managing Workflows in an Industrial Data Gateway. CoRR abs/1508.01412 (2015) - 2014
- [j7]Richard Grunzke, Sebastian Breuers, Sandra Gesing, Sonja Herres-Pawlis, Martin Kruse, Dirk Blunk, Luis de la Garza, Lars Packschies, Patrick Schäfer, Charlotta Schärfe, Tobias Schlemmer, Thomas Steinke, Bernd Schuller, Ralph Müller-Pfefferkorn, René Jäkel, Wolfgang E. Nagel, Malcolm P. Atkinson, Jens Krüger:
Standards-based metadata management for molecular simulations. Concurr. Comput. Pract. Exp. 26(10): 1744-1759 (2014) - [j6]Alexander Hoffmann, Richard Grunzke, Sonja Herres-Pawlis:
Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes. J. Comput. Chem. 35(27): 1943-1950 (2014) - [c10]Richard Grunzke, René Jäkel, Wolfgang E. Nagel, Sandra Gesing:
Towards Generic Metadata Management in Distributed Science Gateway Infrastructures. CCGRID 2014: 566-570 - [c9]René Jäkel, Ralph Müller-Pfefferkorn, Michael Kluge, Richard Grunzke, Wolfgang E. Nagel:
Architectural Implications for Exascale based on Big Data Workflow Requirements. High Performance Computing Workshop 2014: 101-113 - [c8]Sonja Herres-Pawlis, Alexander Hoffmann, Luis de la Garza, Jens Krüger, Richard Grunzke:
Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway. IWSG 2014: 67-72 - [c7]Sonja Herres-Pawlis, Alexander Hoffmann, Luis de la Garza, Jens Krüger, Sandra Gesing, Richard Grunzke, Wolfgang E. Nagel, Gábor Terstyánszky, Noam Weingarten:
Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway. IWSG 2014: 73-78 - [c6]Richard Grunzke, Jürgen Hesser, Jürgen Starek, Nick Kepper, Sandra Gesing, Marcus Hardt, Volker Hartmann, Stephan Kindermann, Jan Potthoff, Michael Hausmann, Ralph Müller-Pfefferkorn, René Jäkel:
Device-Driven Metadata Management Solutions for Scientific Big Data Use Cases. PDP 2014: 317-321 - [p1]Sandra Gesing, Jens Krüger, Richard Grunzke, Luis de la Garza, Sonja Herres-Pawlis, Alexander Hoffmann:
Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community. Science Gateways for Distributed Computing Infrastructures 2014: 151-165 - 2013
- [j5]Lars Packschies, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Martin Kruse, Ulrich Lang, Ralph Müller-Pfefferkorn, Patrick Schäfer, Tobias Schlemmer, Thomas Steinke, Klaus-Dieter Warzecha, Andreas Zink:
The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. J. Cheminformatics 5(S-1): 3 (2013) - [c5]Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing, Luis de la Garza, Jens Krüger, Richard Grunzke:
User-friendly metaworkflows in quantum chemistry. CLUSTER 2013: 1-3 - [c4]Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing, Jens Krüger, Ákos Balaskó, Péter Kacsuk, Richard Grunzke, Georg Birkenheuer, Lars Packschies:
User-Friendly Workflows in Quantum Chemistry. IWSG 2013 - [c3]Sonja Herres-Pawlis, Alexander Hoffmann, Richard Grunzke, Lars Packschies:
Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid. IWSG 2013 - 2012
- [j4]Sandra Gesing, Richard Grunzke, Jens Krüger, Georg Birkenheuer, Martin Wewior, Patrick Schäfer, Bernd Schuller, Johannes Schuster, Sonja Herres-Pawlis, Sebastian Breuers, Ákos Balaskó, Miklos Kozlovszky, Anna Szikszay Fabri, Lars Packschies, Péter Kacsuk, Dirk Blunk, Thomas Steinke, André Brinkmann, Gregor Fels, Ralph Müller-Pfefferkorn, René Jäkel, Oliver Kohlbacher:
A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. J. Grid Comput. 10(4): 769-790 (2012) - [j3]Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. J. Cheminformatics 4(S-1): 21 (2012) - [c2]Sonja Herres-Pawlis, Georg Birkenheuer, André Brinkmann, Sandra Gesing, Richard Grunzke, René Jäkel, Oliver Kohlbacher, Jens Krüger, Ines dos Santos Vieira:
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway. HealthGrid 2012: 142-151 - 2011
- [j2]Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Nico Kruber, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. J. Cheminformatics 3(S-1): 14 (2011) - [j1]Jens Krüger, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Oliver Kohlbacher, Nico Kruber, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Sonja Herres-Pawlis, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
Molecular simulation grid. J. Cheminformatics 3(S-1): 17 (2011) - [c1]Sandra Gesing, Richard Grunzke, Ákos Balaskó, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sonja Herres-Pawlis, Péter Kacsuk, Miklos Kozlovszky, Jens Krüger, Lars Packschies, Patrick Schäfer, Bernd Schuller, Johannes Schuster, Thomas Steinke, Anna Szikszay Fabri, Martin Wewior, Ralph Müller-Pfefferkorn, Oliver Kohlbacher:
Granular Security for a Science Gateway in Structural Bioinformatics. IWSG-Life 2011
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