Publications
Journal Article (2)
1.
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 2.
Journal Article
123 (9), pp. 5495 - 5506 (2019)
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C Talk (12)
3.
Talk
Predicting atomic structure and chemical reactions at solid-liquid interfaces by first principles. Operando surface science – Atomistic insights into electrified solid/liquid interfaces (708. WE-Heraeus-Seminar), Physikzentrum, Bad Honnef, Germany (2019)
4.
Talk
First-principles appraoch to model electrochemical reactions at solid-liquid interfaces. ACS 2019 Fall Meeting & Exhibition, San Diego, CA, USA (2019)
5.
Talk
Degradation processes at surfaces and interfaces. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Erlangen, Germany (2019)
6.
Talk
Ab initio approach to electrochemisty and corrosion. Computational Materials Chemistry Workshop, Telluride, CO, USA (2019)
7.
Talk
Building an ab-initio potentiostat in a standard DFT code with periodic boundary conditions. ELRC2019 - IPAM reuniuon workshop, Lake Arrowhead, CA, USA (2019)
8.
Talk
A fully ab initio approach to modelling electrochemical solid/liquid interfaces. Chemiekolloquium der Johannes Kepler Universität Linz, Linz, Austria (2019)
9.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany (2019)
10.
Talk
First-principles approach to model electrochemical reactions at the solid-liquid interface. Spring Meeting of the German Physical Society (DPG 2019), Regensburg, Germany (2019)
11.
Talk
Modelling structural materials in realistic environments by ab initio thermodynamics. Hume-Rothery Award Symposium, TMS2019 Annual Meeting and Exhibition, San Antonio, TX, USA (2019)
12.
Talk
Extending First-Principles Calculations to Model Electrochemical Reactions at the Solid-Liquid Interface. Towards Reality in Nanoscale Materials X, Levi, Finnland (2019)
13.
Talk
A fully ab initio approach to electrochemistry and corrosion. CNLS Colloquium, Los Alamos National Laboratory, Los Alamos, NM, USA (2019)
14.
Talk
Modelling electrochemical solid/liquid interfaces by first principles calculations. 19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods, ICTP, Trieste, Italy (2019)