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

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

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

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

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

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

The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. - Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Kollai, Helen; Prabhune, Ajinkya; Herold, Hendrik; Deicke, Aline; Dressler, Christiane; Dolhoff, Julia; Stanek, Julia; Hoffmann, Alexander; Müller-Pfefferkorn, Ralph; et al. (Future Gener. Comput. Syst., 2019)

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

Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. - Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Kollai, Helen; Dressler, Christiane; Dolhoff, Julia; Stanek, Julia; Herold, Hendrik; Hoffmann, Alexander; Müller-Pfefferkorn, Ralph; Schrade, Torsten; Herres-Pawlis, Sonja; et al. (2018)

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

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

Towards a metadata-driven multi-community research data management service. - Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Prabhune, Ajinkya; Herold, Hendrik; Deicke, Aline; Hoffmann, Alexander; Schrade, Torsten; Meinel, Gotthard; Herres-Pawlis, Sonja; Stotzka, Rainer; Nagel, Wolfgang E. (PeerJ Prepr., 2017)

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

Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2. - Witte, Matthias; Grimm-Lebsanft, Benjamin; Goos, Arne; Binder, Stephan; Rübhausen, Michael; Bernard, Martin; Neuba, Adam; Gorelsky, Serge I.; Gerstmann, Uwe; Henkel, Gerald; Schmidt, Wolf Gero; Herres-Pawlis, Sonja (J. Comput. Chem., 2016)

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

Towards a Metadata-driven Multi-Community Research Data Management Service. - Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Prabhune, Ajinkya; Herold, Hendrik; Deicke, Aline; Hoffmann, Alexander; Schrade, Torsten; Meinel, Gotthard; Herres-Pawlis, Sonja; Stotzka, Rainer; Nagel, Wolfgang E. (2016)

Quantum chemical meta-workflows in MoSGrid. - Herres-Pawlis, Sonja; Hoffmann, Alexander; Balaskó, Ákos; Kacsuk, Péter; Birkenheuer, Georg; Brinkmann, André; Garza, Luis de la; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Terstyánszky, Gábor; Weingarten, Noam (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). - Hoffmann, Alexander; Rohrmüller, Martin; Jesser, Anton; Vieira, Ines dos Santos; Schmidt, Wolf Gero; Herres-Pawlis, Sonja (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. - Rohrmüller, Martin; Hoffmann, Alexander; Thierfelder, Christian; Herres-Pawlis, Sonja; Schmidt, Wolf Gero (J. Comput. Chem., 2015)

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

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

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

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

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes. - Hoffmann, Alexander; Grunzke, Richard; Herres-Pawlis, Sonja (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). - Hoffmann, Alexander; Rohrmüller, Martin; Jesser, Anton; Vieira, Ines dos Santos; Schmidt, Wolf Gero; Herres-Pawlis, Sonja (J. Comput. Chem., 2014)

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

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

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

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

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. - Packschies, Lars; Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, André; Vieira, Ines dos Santos; Fels, Gregor; Gesing, Sandra; Grunzke, Richard; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Krüger, Jens; et al. (J. Cheminformatics, 2013)

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

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

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

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

MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. - Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, André; Vieira, Ines dos Santos; Fels, Gregor; Gesing, Sandra; Grunzke, Richard; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Krüger, Jens; Lang, Ulrich; et al. (J. Cheminformatics, 2012)

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

MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. - Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, André; Vieira, Ines dos Santos; Fels, Gregor; Gesing, Sandra; Grunzke, Richard; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Kruber, Nico; Krüger, Jens; et al. (J. Cheminformatics, 2011)

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

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

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

Granular Security for a Science Gateway in Structural Bioinformatics. - Gesing, Sandra; Grunzke, Richard; Balaskó, Ákos; Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, André; Fels, Gregor; Herres-Pawlis, Sonja; Kacsuk, Péter; Kozlovszky, Miklos; Krüger, Jens; et al. (2011)

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

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