507 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of FreiburgDE49 papers
- Karlsruhe Institute of TechnologyDE19 papers
- Forschungszentrum JülichDE5 papers
- Johns Hopkins UniversityUS4 papers
- Technische Universität DarmstadtDE4 papers
- University of CambridgeGB4 papers
- Fraunhofer Institute for Industrial MathematicsDE3 papers
- RWTH Aachen UniversityDE3 papers
- University of RegensburgDE3 papers
- Arizona State UniversityUS2 papers
- Fraunhofer Institute for Applied Solid State PhysicsDE2 papers
- Innovation Cluster (Canada)CA2 papers
7 papers · 1 filter
Reliable computational prediction of supramolecular ordering of complex molecules under electrochemical conditions
Benedikt Hartl, Shubham Sharma, Oliver Brügner +3
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical condit…
Structural and elastic properties of amorphous carbon from simulated quenching at low rates
Richard Jana, Daniele Savio, Volker L. Deringer +1
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular d…
The Good, the Bad and the Ugly: Augmenting a black-box model with expert knowledge
Raoul Heese, Michał Walczak, Lukas Morand +2
We address a non-unique parameter fitting problem in the context of material science. In particular, we propose to resolve ambiguities in parameter space by augmenting a black-box…
Pattern formation during deformation of metallic nanolaminates
Adrien Gola, Ruth Schwaiger, Peter Gumbsch +1
We used nonequilibrium molecular dynamics simulations to study the shear deformation of metallic composites composed of alternating layers of Cu and Au. Our simulations reveal the…
A non-empirical free volume viscosity model for alkane lubricants under severe pressures
Kerstin Falk, Daniele Savio, Michael Moseler
Viscosities and diffusion coefficients of linear and branched alkanes at high pressures 0.7 GPa and temperatures =500-600 K are calculated by equilibrium molecul…
Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
Frank Lechermann, Wolfgang Körner, Daniel F. Urban +1
Late transition-metal oxides with small charge-transfer energy raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density func…
Computational Analysis of Composition-Structure-Property-Relationships in NZP-type Materials for Li-Ion Batteries
Daniel Mutter, Daniel F. Urban, Christian Elsässer
Compounds crystallizing in the structure of NaZr(PO) (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functio…