Sonja Herres-Pawlis
Orcid: 0000-0002-4354-4353Affiliations:
- Ludwig Maximilian University of Munich, Germany
According to our database1,
Sonja Herres-Pawlis
authored at least 42 papers
between 2010 and 2024.
Collaborative distances:
Collaborative distances:
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Bibliography
2024
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).
J. Comput. Chem., January, 2023
Research Data Without Borders: How the Sections of the NFDI Work on Cross-Cutting Topics Across Disciplines and Consortia.
Proceedings of the ACM/IEEE Joint Conference on Digital Libraries, 2023
Proceedings of the 1st Conference on Research Data Infrastructure - Connecting Communities, 2023
Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem.
Proceedings of the 1st Conference on Research Data Infrastructure - Connecting Communities, 2023
2022
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson.
J. Cheminformatics, 2022
2019
The MASi repository service - Comprehensive, metadata-driven and multi-community research data management.
Future Gener. Comput. Syst., 2019
2018
Gathering requirements for advancing simulations in HPC infrastructures via science gateways.
Future Gener. Comput. Syst., 2018
Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service.
Proceedings of the 26th Euromicro International Conference on Parallel, 2018
2017
PeerJ Prepr., 2017
[Cu<sub>6</sub>(NGuaS)<sub>6</sub>]<sup>2+</sup> and its oxidized and reduced derivatives: Confining electrons on a torus.
J. Comput. Chem., 2017
Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support.
J. Grid Comput., 2017
2016
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.
J. Cheminformatics, 2016
Optical response of the Cu<sub>2</sub>S<sub>2</sub> diamond core in Cu2II(NGuaS)<sub>2</sub>Cl<sub>2</sub>.
J. Comput. Chem., 2016
Using Science Gateways for Bridging the Differences between Research Infrastructures.
J. Grid Comput., 2016
2015
The Cu<sub>2</sub>O<sub>2</sub> torture track for a real-life system: [Cu<sub>2</sub>(btmgp)<sub>2</sub>O<sub>2</sub>]<sup>2+</sup> oxo and peroxo species in density functional calculations.
J. Comput. Chem., 2015
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., 2015
Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability.
Proceedings of the 2015 International Conference on High Performance Computing & Simulation, 2015
Proceedings of the 11th IEEE International Conference on e-Science, 2015
2014
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory.
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).
J. Comput. Chem., 2014
Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes.
J. Comput. Chem., 2014
Concurr. Comput. Pract. Exp., 2014
Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway.
Proceedings of the 6th International Workshop on Science Gateways, 2014
Proceedings of the 6th International Workshop on Science Gateways, 2014
Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community.
Proceedings of the Science Gateways for Distributed Computing Infrastructures, 2014
2013
The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment.
J. Cheminformatics, 2013
Bis-μ-oxo and μ-η<sup>2</sup>: η<sup>2</sup>-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.
J. Comput. Chem., 2013
Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid.
Proceedings of the 5th International Workshop on Science Gateways, 2013
Proceedings of the 5th International Workshop on Science Gateways, 2013
Proceedings of the 2013 IEEE International Conference on Cluster Computing, 2013
2012
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment.
J. Cheminformatics, 2012
A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics.
J. Grid Comput., 2012
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway.
Proceedings of the HealthGrid Applications and Technologies Meet Science Gateways for Life Sciences, 2012
2011
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts.
J. Cheminformatics, 2011
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory.
J. Cheminformatics, 2011
MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science.
J. Cheminformatics, 2011
Proceedings of the 3rd International Workshop on Science Gateways for Life Sciences, 2011
2010
Mechanistic studies on the ring-opening polymerisation of D, L-lactide with zinc guanidine complexes.
J. Cheminformatics, 2010
Proceedings of the Software Engineering 2010, 2010