Accurate GW frontier orbital energies of 134 kilo molecules

por Fediai, Artem, Reiser, Patrick, Peña, Jorge Enrique Olivares, Friederich, Pascal, Wenzel, Wolfgang
Publicado 2023

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

por Li, Jingbai, Reiser, Patrick, Boswell, Benjamin R., Eberhard, André, Burns, Noah Z., Friederich, Pascal, Lopez, Steven A.
Publicado 2021

Graph neural networks for materials science and chemistry

por Reiser, Patrick, Neubert, Marlen, Eberhard, André, Torresi, Luca, Zhou, Chen, Shao, Chen, Metni, Houssam, van Hoesel, Clint, Schopmans, Henrik, Sommer, Timo, Friederich, Pascal
Publicado 2022

Integrated System Built for Small-Molecule Semiconductors via High-Throughput Approaches

por Wu, Jianchang, Zhang, Jiyun, Hu, Manman, Reiser, Patrick, Torresi, Luca, Friederich, Pascal, Lahn, Leopold, Kasian, Olga, Guldi, Dirk M., Pérez-Ojeda, M. Eugenia, Barabash, Anastasia, Rocha-Ortiz, Juan S., Zhao, Yicheng, Xie, Zhiqiang, Luo, Junsheng, Wang, Yunuo, Seok, Sang Il, Hauch, Jens A., Brabec, Christoph J.
Publicado 2023