Theory Department

Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.


Recent publications

 

Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes?

Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes?

S. D. Beinlich, N. G. Hörmann, and K. Reuter
ACS Catal., 12, 6143 (2022)

A Model-Free Sparse Approximation Approach to Robust Formal Reaction Kinetics 

A Model-Free Sparse Approximation Approach to Robust Formal Reaction Kinetics
 

F. Felsen, K. Reuter und C. Scheurer
Chem. Eng. J. 433, 134121 (2022).

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Implicit Solvation Methods for Catalysis at Electrified Interfaces

S. Ringe, N. G. Hörmann, H. Oberhofer, and K.  Reuter
Chem. Rev. (in press)

Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2

Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2

H. Li, Y. Liu, K. Chen, J. T. Margraf, Y. Li, and K. Reuter
ACS Catal. 11, 7906 (2021)

Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte

Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte

S. Stegmaier, R. Schierholz, I. Povstugar, J. Barthel, S.P. Rittmeyer, S. Yu, S. Wengert, S. Rostami, H. Kungl, K. Reuter, R.-A. Eichel, and C. Scheurer
Adv. Eng. Mater. 11, 2100707 (2021)

Active discovery of organic semiconductors

Active discovery of organic semiconductors

C. Kunkel, J. T. Margraf, K. Chen, H. Oberhofer, and K. Reuter
Nature Commun. 12, 2422 (2021)

True nature of the transition-metal carbide/liquid interface determines its reactivity

True nature of the transition-metal carbide/liquid interface determines its reactivity

C. Griesser, H. Li, E. M. Wernig, D. Winkler, N. Shakibi Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter, and J. Kunze-Liebhäuser
ACS Catal. 11, 4920 (2021)

Data-efficient machine learning for molecular crystal structure prediction

Data-efficient machine learning for molecular crystal structure prediction

S. Wengert, G. Csányi, K. Reuter, J. T. Margraf
Chem. Sci. 12, 4536 (2021)

Theory Department News

Institute-wide Poster Session

In the last week of April, the whole Fritz-Haber-Institut came together for the first live poster session since the start of the pandemic to discuss the research undertaken during the last few years. We spoke to five researchers about their posters. more

Robert Strothmann receives Kekulé scholarship<br /> 

The PhD candidate in the Theory Department will receive a fellowship from the Chemistry Industry Fund starting April 1, 2022. With the help of machine learning, he will try to predict new molecules and optimize molecular design. more

Searching for a Grammar of Materials

A research group from the Theory Department has explored the use of formal grammars as a new approach to discovering solid catalysts. Such grammars can encode the building rules of known materials and subsequently propose unknown materials with similar properties. By using the concept from computational linguistics, the Berlin-based scientists collaborated with US-American and South-Korean colleagues.
  more

Play it safe: A microscopic perspective towards durable solid state batteries

The ions in a solid state battery need to travel through multiple material interfaces which comes along with several challenges. A team of the Fritz-Haber-Institute, the TU Munich and the Forschungszentrum Jülich now shows that nano-scale coating at these interfaces may in fact stabilize the battery. more

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