Sonja Herres-Pawlis

According to our database1, Sonja Herres-Pawlis authored at least 36 papers between 2010 and 2018.

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Bibliography

2018
Gathering requirements for advancing simulations in HPC infrastructures via science gateways.
Future Generation Comp. 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
Towards a metadata-driven multi-community research data management service.
PeerJ PrePrints, 2017

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus.
Journal of Computational Chemistry, 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 Cu2S2 diamond core in Cu2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 2016

Using Science Gateways for Bridging the Differences between Research Infrastructures.
J. Grid Comput., 2016

Towards a Metadata-driven Multi-Community Research Data Management Service.
Proceedings of the 8th International Workshop on Science Gateways, 2016

2015
The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations.
Journal of Computational Chemistry, 2015

Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (Part II).
Journal of Computational Chemistry, 2015

Quantum chemical meta-workflows in MoSGrid.
Concurrency and Computation: Practice and Experience, 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

Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery.
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.
Journal of Computational Chemistry, 2014

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II).
Journal of Computational Chemistry, 2014

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes.
Journal of Computational Chemistry, 2014

Standards-based metadata management for molecular simulations.
Concurrency and Computation: Practice and Experience, 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

Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway.
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-η2: η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.
Journal of Computational Chemistry, 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

User-Friendly Workflows in Quantum Chemistry.
Proceedings of the 5th International Workshop on Science Gateways, 2013

User-friendly metaworkflows in quantum chemistry.
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

Molecular simulation grid.
J. Cheminformatics, 2011


2010
Mechanistic studies on the ring-opening polymerisation of D, L-lactide with zinc guanidine complexes.
J. Cheminformatics, 2010

Grid-Workflows in Molecular Science.
Proceedings of the Software Engineering 2010, 2010


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