Publications
2025
I. Poltavsky, A. Charkin-Gorbulin, M. Puleva, G. Fonseca, I. Batatia, N. J. Browning, S. Chmiela, M. Cui, J. T. Frank, S. Heinen, B. Huang, S. Käser, A. Kabylda, D. Khan, C. Müller, A. J. A. Price, K. Riedmiller, K. Töpfer, T. Wai Ko, M. Meuwly, M. Rupp, G. Csányi, O. A. von Lilienfeld, J. T. Margraf, K. Müller, A. Tkatchenko
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Chem. Sci.
2025
(Advance Article)
, DOI: 10.1039/D4SC06529H
2025
I. Poltavsky, M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, N. J. Browning, S. Chmiela, M. Cui, J. T. Frank, S. Heinen, B. Huang, S. Käser, A. Kabylda, D. Khan, C. Müller, A. J. A. Price, K. Riedmiller, K. Töpfer, T. Wai Ko, M. Meuwly, M. Rupp, G. Csányi, O. A. von Lilienfeld, J. T. Margraf, K. Müller, A. Tkatchenko
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Chem. Sci.
2025
(Advance Article)
, DOI: 10.1039/D4SC06530A
2024
B. Bagemihl, C. Müller, G. E. Shillito, M. Hartkorn, A. K. Mengele, S. Kupfer, B. Dietzek-Ivanšić, S. Rau
Steering Photoinduced Electron Transfer in Intramolecular Photocatalysts by Peripheral Ligand Control
ChemistryEurope
2024
, 2
(e202300084)
, DOI: 10.1002/ceur.202300084
2024
S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. Gonzalez, J. Westermayr
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Chem. Sci.
2024
, DOI: 10.1039/D4SC04164J
2023
C. Müller, M. Kaufmann, M. P. Brandon, A. A. Cullen, B. Dietzek-Ivanšić, M. Pryce
New Twist on the Light-Switch Effect: Controlling the Fate of Excited States with pH in a 4-Hydroxy-thiazol-extended Ruthenium(II) Dppz Complex
J. Phys. Chem. A
2023
, DOI: 10.1021/acs.jpca.3c06179
2023
S. Góger, L. Medrano Sandonas, C. Müller, A. Tkatchenko
Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space
Phys. Chem. Chem. Phys.
2023
, DOI: 10.1039/D3CP02256K
2022
C. Müller, T. Pascher, A. Eriksson, P. Chabera, J. Uhlig
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism
J. Phys. Chem. A
2022
, 126
(25)
, 4087-4099
, DOI: 10.1021/acs.jpca.2c00907