Zeitschriftenartikel (30)
21.
Zeitschriftenartikel
7 (MAR), 106 (2019)
The basics of electronic structure theory for periodic systems. Frontiers in Chemistry 22.
Zeitschriftenartikel
31, 1807142 (2019)
Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 23.
Zeitschriftenartikel
158, S. 420 - 478 (2019)
DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale. Computational Materials Science 24.
Zeitschriftenartikel
123 (9), S. 5495 - 5506 (2019)
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 25.
Zeitschriftenartikel
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 26.
Zeitschriftenartikel
123 (5), S. 3180 - 3187 (2019)
Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 27.
Zeitschriftenartikel
58 (1), S. 149 - 153 (2019)
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 28.
Zeitschriftenartikel
147, S. 464 - 511 (2019)
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization 29.
Zeitschriftenartikel
49, S. 1 - 30 (2019)
Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 30.
Zeitschriftenartikel
10, 2090 (2019)
Engineering atomic-level complexity in high-entropy and complex concentrated alloys. Nature Communications Vortrag (63)
31.
Vortrag
Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)
32.
Vortrag
Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)
33.
Vortrag
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)
34.
Vortrag
Machine Learning in Materials: Screening and Discovery. National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan (2019)
35.
Vortrag
Metastability High Entropy Alloy Design. MRS Fall Conference, Boston, MA, USA (2019)
36.
Vortrag
Ab initio descriptors to design materials with superior mechanical properties. Materials Day, ETH Zürich, Zürich, Switzerland (2019)
37.
Vortrag
How do grain boundaries transform on the atomic level? International Workshop on Advanced and In-situ Microscopies of Functional Nanomaterials and Devices, IAMNano 2019, Düsseldorf, Germany (2019)
38.
Vortrag
Interstitial alloying and stacking-fault energies in CrMnFeCoNi. 3rd German-Dutch Workshop on “Computational Materials Science” , Domburg, The Netherlands (2019)
39.
Vortrag
Ab-initio based investigations of surface reconstructions and strain effects on the compositional limits of ternary III-Nitride alloys. National Institute of Advanced Industrial Science and Technology (AIST) Colloquium, Tsukuba, Japan (2019)
40.
Vortrag
Ab-initio based description and design of nitride surfaces: The role of surface rehybridization on alloy composition and ordering. Materials Research Meeting 2019 (Materials Research Society of Japan), Yokohama, Japan (2019)