Wolfgang Wenzel

Institute of Nanotechnology, KIT, Karlsruhe, Germany

Virtual Materials Design

In recent years a number of experimental and theory groups at KIT joined forces to form an initiative to develop, validate and apply multiscale methods for virtual materials design. In this presentation I will summarize recent results regarding the structure property relations of metal organic frameworks [1,2], organic light emitting diodes [3–5] and lithium ion batteries [6] . We will discuss the impact of workflow technologies [7,8] towards the realization of materials acceleration platforms.

Haldar, R., Mazel, A., Krstic, M., Zhang, Q., Jakoby, M., Howard, I.A., Richards, B.S., Jung, N., Jacquemin, D., Diring, S., et al.

A de novo strategy for predictive crystal engineering to tune excitonic coupling.

Nat. Commun. 10 (2019) 2048.

DOI

Liu, X., Kozlowska, M., Okkali, T., Wagner, D., Higashino, T., Brenner-Weifss, G., Marschner, S.M., Fu, Z., Zhang, Q., Imahori, H., et al.

Photoconductivity in Metal-Organic Framework (MOF) Thin Films.

Angew. Chem.-Int. Edit. 58 (2019) 9590–9595.

DOI

Friederich, P., Gómez, V., Sprau, C., Meded, V., Strunk, T., Jenne, M., Magri, A., Symalla, F., Colsmann, A., Ruben, M., et al.

Rational in Silico Design of an Organic Semiconductor with Improved Electron Mobility.

Advanced Materials 29 (2017) 1703505.

DOI

Friederich, P., Fediai, A., Kaiser, S., Konrad, M., Jung, N., and Wenzel, W.

Towards Design of Novel Materials for Organic Electronics. Adv. Mat.

(in press).

Degitz, C., Schmid, M., May, F., Pfister, J., Auch, A., Brütting, W., and Wenzel, W.

From molecule to device: Prediction and validation of the optical orientation of Iridium phosphors in organic light�emitting diodes.

Chemistry of Materials 35 (2022) 295-303.

DOI

Esmaeilpour, M., Jana, S., Li, H., Soleymanibrojeni, M., and Wenzel, W.

A Solution-Mediated Pathway for the Growth of the Solid Electrolyte Interphase in Lithium-Ion Batteries.

Advanced Energy Materials 13 (2023) 2203966.

DOI

Schaarschmidt, J., Yuan, J., Strunk, T., Kondov, I., Huber, S., Pizzi, G., Kahle, L., Bolle, F., Castelli, I., Vegge, T., et al.

Workflow Engineering in Materials Design within the BATTERY 2030+Project.

Advanced Energy Materials, 12 (2022) 2102638.

DOI

Rego, C., Schaarschmidt, J., Schloeder, T., Penaloza-Amion, M., Bag, S., Neumann, T., Strunk, T., and Wenzel, W.

SimStack: An Intuitive Workflow Framework.

Frontiers in Materials 9 (2022) 877597.

DOI