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Sonja Herres-Pawlis
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- affiliation: Ludwig Maximilian University of Munich, Germany
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2020 – today
- 2024
- [j26]Daniela Adele Hausen
, Ann-Christin Andres
Road to a Chemistry-Specific Data Management Plan. Data Sci. J. 23 (2024) - 2023
- [j25]Lukas Raßpe-Lange, Alexander Hoffmann
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III). J. Comput. Chem. 44(3): 319-328 (2023) - [c15]Oliver Koepler
Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. CoRDI 2023 - [c14]Jochen Ortmeyer
RDM in Chemistry: How to Educate and Train Future Researchers to Manage Their Data. CoRDI 2023 - [c13]Sonja Schimmler, Franziska Boehm, Michael Diepenbroek, Sonja Herres-Pawlis, Oliver Koepler, Brigitte Mathiak, Peter Pelz, Ulrich Sax
Research Data Without Borders: How the Sections of the NFDI Work on Cross-Cutting Topics Across Disciplines and Consortia. JCDL 2023: 321-322 - 2022
- [j24]Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson. J. Cheminformatics 14(1): 66 (2022)
2010 – 2019
- 2019
- [j23]Richard Grunzke, Volker Hartmann
The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. Future Gener. Comput. Syst. 94: 879-894 (2019) - 2018
- [j22]Sandra Gesing, Rion Dooley, Marlon E. Pierce
Gathering requirements for advancing simulations in HPC infrastructures via science gateways. Future Gener. Comput. Syst. 82: 544-554 (2018) - [c12]Richard Grunzke, Volker Hartmann
Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. PDP 2018: 334-338 - 2017
- [j21]Richard Grunzke
Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. J. Grid Comput. 15(1): 41-53 (2017) - [j20]Matthias Witte, Martin Rohrmüller, Uwe Gerstmann
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. J. Comput. Chem. 38(20): 1752-1761 (2017) - [i1]Richard Grunzke, Volker Hartmann, Thomas Jejkal, Ajinkya Prabhune, Hendrik Herold
Towards a metadata-driven multi-community research data management service. PeerJ Prepr. 5: e2831 (2017) - 2016
- [j19]Sandra Gesing, Jens Krüger
Using Science Gateways for Bridging the Differences between Research Infrastructures. J. Grid Comput. 14(4): 545-557 (2016) - [j18]Matthias Witte, Benjamin Grimm-Lebsanft
Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2. J. Comput. Chem. 37(24): 2181-2192 (2016) - [j17]Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. J. Cheminformatics 8(1): 58:1-58:17 (2016) - [c11]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 - 2015
- [j16]Sonja Herres-Pawlis
Quantum chemical meta-workflows in MoSGrid. Concurr. Comput. Pract. Exp. 27(2): 344-357 (2015) - [j15]Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis:
Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (Part II). J. Comput. Chem. 36(4): 272 (2015) - [j14]Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis
The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations. J. Comput. Chem. 36(22): 1672-1685 (2015) - [c10]Richard Grunzke
Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery. e-Science 2015: 371-380 - [c9]Sandra Gesing, Rion Dooley
Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability. HPCS 2015: 19-26 - 2014
- [j13]Richard Grunzke, Sebastian Breuers, Sandra Gesing, Sonja Herres-Pawlis
Standards-based metadata management for molecular simulations. Concurr. Comput. Pract. Exp. 26(10): 1744-1759 (2014) - [j12]Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. J. Comput. Chem. 35(1): 1-17 (2014) - [j11]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) - [j10]Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). J. Comput. Chem. 35(29): 2146-2161 (2014) - [c8]Sonja Herres-Pawlis
Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway. IWSG 2014: 67-72 - [c7]Sonja Herres-Pawlis
Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway. IWSG 2014: 73-78 - [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
- [j9]Martin Rohrmüller, Sonja Herres-Pawlis
Bis-μ-oxo and μ-η2: η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. J. Comput. Chem. 34(12): 1035-1045 (2013) - [j8]Lars Packschies, Georg Birkenheuer, Dirk Blunk
The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. J. Cheminformatics 5(S-1): 3 (2013) - [c6]Sonja Herres-Pawlis
User-friendly metaworkflows in quantum chemistry. CLUSTER 2013: 1-3 - [c5]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 - [c4]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
- [j7]Sandra Gesing, Richard Grunzke, Jens Krüger
A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. J. Grid Comput. 10(4): 769-790 (2012) - [j6]Georg Birkenheuer, Dirk Blunk
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. J. Cheminformatics 4(S-1): 21 (2012) - [c3]Sonja Herres-Pawlis
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway. HealthGrid 2012: 142-151 - 2011
- [j5]Georg Birkenheuer, Dirk Blunk
MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. J. Cheminformatics 3(S-1): 14 (2011) - [j4]Jens Krüger
Molecular simulation grid. J. Cheminformatics 3(S-1): 17 (2011) - [j3]Ines dos Santos Vieira, Janna Börner, Ulrich Flörke, Sonja Herres-Pawlis
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts. J. Cheminformatics 3(S-1): 22 (2011) - [j2]Sonja Herres-Pawlis
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory. J. Cheminformatics 3(S-1): 28 (2011) - [c2]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 - 2010
- [j1]Sonja Herres-Pawlis, Janna Börner, Ines dos Santos Vieira, Ulrich Flörke:
Mechanistic studies on the ring-opening polymerisation of D, L-lactide with zinc guanidine complexes. J. Cheminformatics 2(S-1): 15 (2010) - [c1]Georg Birkenheuer, Sebastian Breuers, André Brinkmann, Dirk Blunk, Gregor Fels, Sandra Gesing, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Lars Packschies:
Grid-Workflows in Molecular Science. Software Engineering (Workshops) 2010: 177-184
Coauthor Index
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