Prof. Dr. Marek Sierka

Funktionen

• Professur für Computational Materials Science

Forschungsgebiete

• Modellierung und Atomistische Simulationen
• Struktur, Eigenschaften und Reaktivität niederdimensionaler Systeme (Cluster, Nanopartikel, dünne Schichten, Oberflächen)
• Methoden zur globalen Strukturoptimierung, Design funktioneller Materialien

Publikationen (ausgewählte 5 aktuelle)

1. Yannick J. Franzke, Christof Holzer, Josefine H. Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A. Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D. Nguyen, Shane M. Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S. Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S. Treß, Vamsee Voora, Artur Wodyński, Jason M. Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P. Tew, and Florian Weigend. TURBOMOLE: Today and Tomorrow. Journal of Chemical Theory and Computation Article ASAP (2023). DOI: 10.1021/acs.jctc.3c00347
2. Chi, M.; Gargouri, R.; Schrader, T.; Damak, K.; Maâlej, R.; Sierka, M. Atomistic Descriptors for Machine Learning Models of Solubility Parameters for Small Molecules and Polymers. Polymers (2022), 14, 26. https://doi.org/10.3390/polym14010026Externer Link
3. Dr. Hagen W. Klemm, Dr. Mauricio J. Prieto, Dr. Feng Xiong, Ghada B. Hassine, Dr. Markus Heyde, Dr. Dietrich Menzel, Dr. Marek Sierka, Dr. Thomas Schmidt, Dr. Hans-Joachim Freund (2020). A silica bilayer supported on Ru (0001): following the crystalline‐to vitreous transformation in real time with spectro‐microscopy. Angewandte Chemie International Edition, 59(26), 10587-10593.
4. Erlebach, A., Muljajew, I., Chi, M., Bückmann, C., Weber, C., Schubert, U. S., & Sierka, M. Predicting solubility of small molecules in macromolecular compounds for nanomedicine application from atomistic simulations. Advanced Theory and Simulations (2020), 3(5), 2000001.
5. Manas Sharma and Marek Sierka. Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions.
   Journal of Chemical Theory and Computation ( 2022) 18 (11), 6892-6904 DOI: 10.1021/acs.jctc.2c00380