Grid-Workflows in Molecular Science. - Georg Birkenheuer; Sebastian Breuers; André Brinkmann; Dirk Blunk; Gregor Fels; Sandra Gesing; Sonja Herres-Pawlis; Oliver Kohlbacher; Jens Krüger 002; Lars Packschies (Software Engineering (Workshops), 2010)

Mechanistic studies on the ring-opening polymerisation of D, L-lactide with zinc guanidine complexes. - Sonja Herres-Pawlis; Janna Börner; Ines dos Santos Vieira; Ulrich Flörke (J. Cheminformatics, 2010)

Granular Security for a Science Gateway in Structural Bioinformatics. - 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 002; et al. (IWSG-Life, 2011)

Molecular simulation grid. - Jens Krüger 002; Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Gregor Fels; Sandra Gesing; Richard Grunzke; Oliver Kohlbacher; Nico Kruber; Ulrich Lang 002; Lars Packschies; et al. (J. Cheminformatics, 2011)

MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. - 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 002; et al. (J. Cheminformatics, 2011)

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory. - Sonja Herres-Pawlis; Roxana Haase; Olga Bienemann (J. Cheminformatics, 2011)

Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts. - Ines dos Santos Vieira; Janna Börner; Ulrich Flörke; Sonja Herres-Pawlis (J. Cheminformatics, 2011)

Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway. - Sonja Herres-Pawlis; Georg Birkenheuer; André Brinkmann; Sandra Gesing; Richard Grunzke; René Jäkel; Oliver Kohlbacher; Jens Krüger 002; Ines dos Santos Vieira (HealthGrid, 2012)

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. - Sandra Gesing; Richard Grunzke; Jens Krüger 002; Georg Birkenheuer; Martin Wewior; Patrick Schäfer 001; Bernd Schuller; Johannes Schuster; Sonja Herres-Pawlis; Sebastian Breuers; Ákos Balaskó; Miklos Kozlovszky; et al. (J. Grid Comput., 2012)

MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. - 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 002; Ulrich Lang 002; et al. (J. Cheminformatics, 2012)

User-friendly metaworkflows in quantum chemistry. - Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing; Luis de la Garza; Jens Krüger 002; Richard Grunzke (CLUSTER, 2013)

User-Friendly Workflows in Quantum Chemistry. - Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing; Jens Krüger 002; Ákos Balaskó; Péter Kacsuk; Richard Grunzke; Georg Birkenheuer; Lars Packschies (IWSG, 2013)

Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid. - Sonja Herres-Pawlis; Alexander Hoffmann; Richard Grunzke; Lars Packschies (IWSG, 2013)

Bis-μ-oxo and μ-η2: η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. - Martin Rohrmüller; Sonja Herres-Pawlis; Matthias Witte; Wolf Gero Schmidt (J. Comput. Chem., 2013)

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. - 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 002; et al. (J. Cheminformatics, 2013)

Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community. - Sandra Gesing; Jens Krüger 002; Richard Grunzke; Luis de la Garza; Sonja Herres-Pawlis; Alexander Hoffmann (Science Gateways for Distributed Computing Infrastructures, 2014)

Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway. - Sonja Herres-Pawlis; Alexander Hoffmann; Luis de la Garza; Jens Krüger 002; Richard Grunzke (IWSG, 2014)

Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway. - Sonja Herres-Pawlis; Alexander Hoffmann; Luis de la Garza; Jens Krüger 002; Sandra Gesing; Richard Grunzke; Wolfgang E. Nagel; Gábor Terstyánszky; Noam Weingarten (IWSG, 2014)

Standards-based metadata management for molecular simulations. - Richard Grunzke; Sebastian Breuers; Sandra Gesing; Sonja Herres-Pawlis; Martin Kruse; Dirk Blunk; Luis de la Garza; Lars Packschies; Patrick Schäfer 001; Charlotta Schärfe; Tobias Schlemmer; Thomas Steinke 001; et al. (Concurr. Comput. Pract. Exp., 2014)

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes. - Alexander Hoffmann; Richard Grunzke; Sonja Herres-Pawlis (J. Comput. Chem., 2014)

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). - Alexander Hoffmann; Martin Rohrmüller; Anton Jesser; Ines dos Santos Vieira; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2014)

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. - Anton Jesser; Martin Rohrmüller; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2014)

Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery. - Richard Grunzke; Alvaro Aguilera; Wolfgang E. Nagel; Jens Krüger 002; Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing (e-Science, 2015)

Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability. - Sandra Gesing; Rion Dooley; Marlon E. Pierce; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (HPCS, 2015)

Quantum chemical meta-workflows in MoSGrid. - Sonja Herres-Pawlis; Alexander Hoffmann; Ákos Balaskó; Péter Kacsuk; Georg Birkenheuer; André Brinkmann; Luis de la Garza; Jens Krüger 002; Sandra Gesing; Richard Grunzke; Gábor Terstyánszky; Noam Weingarten (Concurr. Comput. Pract. Exp., 2015)

Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (Part II). - Alexander Hoffmann; Martin Rohrmüller; Anton Jesser; Ines dos Santos Vieira; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2015)

The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations. - Martin Rohrmüller; Alexander Hoffmann; Christian Thierfelder; Sonja Herres-Pawlis; Wolf Gero Schmidt (J. Comput. Chem., 2015)

Using Science Gateways for Bridging the Differences between Research Infrastructures. - Sandra Gesing; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (J. Grid Comput., 2016)

Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2. - 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 (J. Comput. Chem., 2016)

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. - Junaid Arshad; Alexander Hoffmann; Sandra Gesing; Richard Grunzke; Jens Krüger 002; Tamás Kiss; Sonja Herres-Pawlis; Gábor Terstyánszky (J. Cheminformatics, 2016)

Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. - Richard Grunzke; Jens Krüger 002; René Jäkel; Wolfgang E. Nagel; Sonja Herres-Pawlis; Alexander Hoffmann (J. Grid Comput., 2017)

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. - Matthias Witte; Martin Rohrmüller; Uwe Gerstmann; Gerald Henkel; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2017)

Towards a metadata-driven multi-community research data management service. - 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 (PeerJ Prepr., 2017)

Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. - 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; et al. (PDP, 2018)

Gathering requirements for advancing simulations in HPC infrastructures via science gateways. - Sandra Gesing; Rion Dooley; Marlon E. Pierce; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (Future Gener. Comput. Syst., 2018)

The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. - 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; et al. (Future Gener. Comput. Syst., 2019)

TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson. - Jan C. Brammer; Gerd Blanke; Claudia Kellner; Alexander Hoffmann; Sonja Herres-Pawlis; Ulrich Schatzschneider (J. Cheminformatics, 2022)

Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. - Oliver Koepler; Christoph Steinbeck; Felix Bach; Sonja Herres-Pawlis; Nicole Jung; Johannes Liermann; Steffen Neumann; Matthias Razum (CoRDI, 2023)

RDM in Chemistry: How to Educate and Train Future Researchers to Manage Their Data. - Jochen Ortmeyer; Fabian Fink; Alexander Hoffmann; Sonja Herres-Pawlis (CoRDI, 2023)

Research Data Without Borders: How the Sections of the NFDI Work on Cross-Cutting Topics Across Disciplines and Consortia. - Sonja Schimmler; Franziska Boehm; Michael Diepenbroek; Sonja Herres-Pawlis; Oliver Koepler; Brigitte Mathiak; Peter Pelz; Ulrich Sax (JCDL, 2023)

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). - Lukas Raßpe-Lange; Alexander Hoffmann; Christoph Udo Gertig; Joshua Heck; Kai Leonhard; Sonja Herres-Pawlis (J. Comput. Chem., 2023)

Road to a Chemistry-Specific Data Management Plan. - Daniela Adele Hausen; Ann-Christin Andres; Jochen Ortmeyer; Sonja Herres-Pawlis (Data Sci. J., 2024)