Sonja Herres-Pawlis

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 16

Top Topics

Dublin Core Metadata

Perturbation Theory

Social Bookmark

Data Management

Top Venues

J. Comput. Chem.

Future Gener. Comput. Syst.

J. Cheminformatics

Publications

Daniela Adele Hausen, Ann-Christin Andres, Jochen Ortmeyer, Sonja Herres-Pawlis
Road to a Chemistry-Specific Data Management Plan. Data Sci. J. 23 (2024)
Oliver Koepler, Christoph Steinbeck, Felix Bach, Sonja Herres-Pawlis, Nicole Jung, Johannes Liermann, Steffen Neumann, Matthias Razum
Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. CoRDI (2023)
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)
Jochen Ortmeyer, Fabian Fink, Alexander Hoffmann, Sonja Herres-Pawlis
RDM in Chemistry: How to Educate and Train Future Researchers to Manage Their Data. CoRDI (2023)
Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
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) (2023)
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) (2022)
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 (2019)
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)
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 (2018)
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 (2017)
Matthias Witte, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis
and its oxidized and reduced derivatives: Confining electrons on a torus. J. Comput. Chem. 38 (20) (2017)
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) (2017)
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)
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) (2016)
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. 37 (24) (2016)
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) (2016)
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)
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) (2015)
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)
Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, Wolf Gero Schmidt
oxo and peroxo species in density functional calculations. J. Comput. Chem. 36 (22) (2015)
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) (2015)
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) (2014)
Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, Sonja Herres-Pawlis
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. J. Comput. Chem. 35 (1) (2014)
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)
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)
Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis
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) (2014)
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) (2014)
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) (2013)
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)
Martin Rohrmüller, Sonja Herres-Pawlis, Matthias Witte, Wolf Gero Schmidt
-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. J. Comput. Chem. 34 (12) (2013)
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)
Sonja Herres-Pawlis, Alexander Hoffmann, Sandra Gesing, Luis de la Garza, Jens Krüger, Richard Grunzke
User-friendly metaworkflows in quantum chemistry. CLUSTER (2013)
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)
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) (2012)
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) (2012)
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) (2011)
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) (2011)
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) (2011)
Sonja Herres-Pawlis, Roxana Haase, Olga Bienemann
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory. J. Cheminformatics 3 (S-1) (2011)
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)
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) (2010)
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)