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European Radiology Experimental
2026
10
1

Stärk, Philipp; Stooß, Henrik; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland R.; Schlaich, Alexander
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Chemical Physics Reviews
2026
7
1

Bhatia, Nitik; Krejci, Ondrej; Botti, Silvana; Rinke, Patrick; Marques, Miguel A. L.
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
arXiv:2508.19118 [physics.chem-ph]
2025

Bhatia, Nitik;Krejci, Ondrej;Rinke, Patrick
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arXiv:2605.22367 [physics.chem-ph]
2026

Bedirkhanov, Gusein; Bhatia, Nitik; Krejčí, Ondřej; Rinke, Patrick
Optimization of active learning strategies for infrared spectra prediction in catalysis
ChemRxiv
2026
2026
0817

Bhatia, Nitik; Krejci, Ondrej; Botti, Silvana; Rinke, Patrick; Marques, Miguel A. L.
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
eprint arXiv:2508.19118
2025

Buyan-Arivjikh, Altantulga;Wolz, Lukas M. M.;Kumar, Arun;Ci, Xiaojing;Kumar, Ajeet;Tremel, Luc;Li, Yanan;Everett, Christopher Reck;Pan, Guangjiu;Zhang, Jinsheng;Xu, Zhuijun;Hauer, Jürgen;Unger, Eva;Roth, Stephan V.;Eichhorn, Johanna;Müller-Buschbaum, Peter
Overcoming Uncontrolled Nucleation and Cesium Salt Solubility Limits in Scalable Perovskite Deposition through All-Inorganic Perovskite Nanocrystal Seeding
ACS Applied Materials & Interfaces
2026
18
33
45294-45303

Grumet, Manuel; Liu, Peitao; Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg
Beyond the quasiparticle approximation: Fully self-consistent GW calculations
Physical Review B
2018
98
15

Brenner, Thomas M.; Grumet, Manuel; Till, Paul; Asher, Maor; Zeier, Wolfgang G.; Egger, David A.; Yaffe, Omer
Anharmonic Lattice Dynamics in Sodium Ion Conductors
The Journal of Physical Chemistry Letters
2022
13
25
5938-5945

Schwade, Martin; Schilcher, Maximilian J.; Reverón Baecker, Christian; Grumet, Manuel; Egger, David A.
Temperature-transferable tight-binding model using a hybrid-orbital basis
The Journal of Chemical Physics
2024
160
13