Sonja Herres-Pawlis

44 papers B 1C 3Journal 28Unranked 11

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Teaching RDM in a smart advanced inorganic lab course and its provision in the DALIA platform. CoRR Alexander Hoffmann, Jochen Ortmeyer, Fabian Fink, Charles Tapley Hoyt, Jonathan D. Geiger, Paul Kehrein, Torsten Schrade, Sonja Herres-Pawlis
2024	J	`jnl`	Road to a Chemistry-Specific Data Management Plan. Data Sci. J. Daniela Adele Hausen, Ann-Christin Andres, Jochen Ortmeyer, Sonja Herres-Pawlis
2023	—	`conf`	Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. CoRDI Oliver Koepler, Christoph Steinbeck, Felix Bach, Sonja Herres-Pawlis, Nicole Jung, Johannes Liermann, Steffen Neumann, Matthias Razum
2023	J	`jnl`	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. Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
2023	—	`conf`	RDM in Chemistry: How to Educate and Train Future Researchers to Manage Their Data. CoRDI Jochen Ortmeyer, Fabian Fink, Alexander Hoffmann, Sonja Herres-Pawlis
2023	—	`conf`	Research Data Without Borders: How the Sections of the NFDI Work on Cross-Cutting Topics Across Disciplines and Consortia. JCDL Sonja Schimmler, Franziska Boehm, Michael Diepenbroek, Sonja Herres-Pawlis, Oliver Koepler, Brigitte Mathiak, Peter Pelz, Ulrich Sax
2022	J	`jnl`	TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson. J. Cheminformatics Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
2019	J	`jnl`	The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. Future Gener. Comput. Syst. 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
2018	J	`jnl`	Gathering requirements for advancing simulations in HPC infrastructures via science gateways. Future Gener. Comput. Syst. Sandra Gesing, Rion Dooley, Marlon E. Pierce, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann
2018	C	`conf`	Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. PDP 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
2017	J	`jnl`	Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. J. Grid Comput. Richard Grunzke, Jens Krüger, René Jäkel, Wolfgang E. Nagel, Sonja Herres-Pawlis, Alexander Hoffmann
2017	J	`jnl`	Towards a metadata-driven multi-community research data management service. PeerJ Prepr. 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
2017	J	`jnl`	[Cu J. Comput. Chem. Matthias Witte, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis
2016	J	`jnl`	Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. J. Cheminformatics Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger, Tamás Kiss, Sonja Herres-Pawlis, Gábor Terstyánszky
2016	J	`jnl`	Optical response of the Cu J. Comput. Chem. Matthias Witte, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, Serge I. Gorelsky, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis
2016	—	`conf`	Towards a Metadata-driven Multi-Community Research Data Management Service. IWSG 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
2016	J	`jnl`	Using Science Gateways for Bridging the Differences between Research Infrastructures. J. Grid Comput. Sandra Gesing, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann
2015	J	`jnl`	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. Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis
2015	B	`conf`	Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery. e-Science Richard Grunzke, Alvaro Aguilera, Wolfgang E. Nagel, Jens Krüger, Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing
2015	J	`jnl`	Quantum chemical meta-workflows in MoSGrid. Concurr. Comput. Pract. Exp. 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
2015	—	`conf`	Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability. HPCS Sandra Gesing, Rion Dooley, Marlon E. Pierce, Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann
2015	J	`jnl`	The Cu J. Comput. Chem. Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, Wolf Gero Schmidt
2014	—	`conf`	Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway. IWSG Sonja Herres-Pawlis, Alexander Hoffmann, Luis de la Garza, Jens Krüger, Richard Grunzke
2014	J	`jnl`	Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. J. Comput. Chem. Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, Sonja Herres-Pawlis
2014	J	`jnl`	Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). J. Comput. Chem. Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis
2014	J	`jnl`	Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes. J. Comput. Chem. Alexander Hoffmann, Richard Grunzke, Sonja Herres-Pawlis
2014	—	`conf`	Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway. IWSG Sonja Herres-Pawlis, Alexander Hoffmann, Luis de la Garza, Jens Krüger, Sandra Gesing, Richard Grunzke, Wolfgang E. Nagel, Gábor Terstyánszky, Noam Weingarten
2014	—	`ch.`	Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community. Science Gateways for Distributed Computing Infrastructures Sandra Gesing, Jens Krüger, Richard Grunzke, Luis de la Garza, Sonja Herres-Pawlis, Alexander Hoffmann
2014	J	`jnl`	Standards-based metadata management for molecular simulations. Concurr. Comput. Pract. Exp. 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
2013	J	`jnl`	Bis-μ-oxo and μ-η J. Comput. Chem. Martin Rohrmüller, Sonja Herres-Pawlis, Matthias Witte, Wolf Gero Schmidt
2013	—	`conf`	Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid. IWSG Sonja Herres-Pawlis, Alexander Hoffmann, Richard Grunzke, Lars Packschies
2013	J	`jnl`	The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. J. Cheminformatics 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
2013	—	`conf`	User-Friendly Workflows in Quantum Chemistry. IWSG Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing, Jens Krüger, Ákos Balaskó, Péter Kacsuk, Richard Grunzke, Georg Birkenheuer, Lars Packschies
2013	C	`conf`	User-friendly metaworkflows in quantum chemistry. CLUSTER Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing, Luis de la Garza, Jens Krüger, Richard Grunzke
2012	J	`jnl`	A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. J. Grid Comput. 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
2012	J	`jnl`	MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. J. Cheminformatics 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
2012	—	`conf`	Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway. HealthGrid Sonja Herres-Pawlis, Georg Birkenheuer, André Brinkmann, Sandra Gesing, Richard Grunzke, René Jäkel, Oliver Kohlbacher, Jens Krüger, Ines dos Santos Vieira
2011	J	`jnl`	Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory. J. Cheminformatics Sonja Herres-Pawlis, Roxana Haase, Olga Bienemann
2011	—	`conf`	Granular Security for a Science Gateway in Structural Bioinformatics. IWSG-Life 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
2011	J	`jnl`	MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. J. Cheminformatics 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
2011	J	`jnl`	Molecular simulation grid. J. Cheminformatics 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
2011	J	`jnl`	Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts. J. Cheminformatics Ines dos Santos Vieira, Janna Börner, Ulrich Flörke, Sonja Herres-Pawlis
2010	C	`conf`	Grid-Workflows in Molecular Science. Software Engineering (Workshops) Georg Birkenheuer, Sebastian Breuers, André Brinkmann, Dirk Blunk, Gregor Fels, Sandra Gesing, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Lars Packschies
2010	J	`jnl`	Mechanistic studies on the ring-opening polymerisation of D, L-lactide with zinc guanidine complexes. J. Cheminformatics Sonja Herres-Pawlis, Janna Börner, Ines dos Santos Vieira, Ulrich Flörke