Oliver T Unke
Affiliations: | 2015-2019 | Chemistry | University of Basel, Basel, Basel-Stadt, Switzerland |
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| Unke OT, Stöhr M, Ganscha S, et al. (2024) Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science Advances. 10: eadn4397 |
| Vazquez-Salazar LI, Boittier ED, Unke OT, et al. (2021) Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies. Journal of Chemical Theory and Computation |
| Käser S, Unke OT, Meuwly M. (2020) Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. The Journal of Chemical Physics. 152: 214304 |
| Sweeny BC, Pan H, Kassem A, et al. (2020) Thermal activation of methane by MgO: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling. Physical Chemistry Chemical Physics : Pccp |
| Unke OT, Koner D, Patra S, et al. (2020) High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning Machine Learning: Science and Technology. 1: 013001 |
| Käser S, Unke OT, Meuwly M. (2020) Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces New Journal of Physics. 22: 055002 |
| Rivero U, Unke OT, Meuwly M, et al. (2019) Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. The Journal of Chemical Physics. 151: 104301 |
| Koner D, Unke OT, Boe K, et al. (2019) Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. The Journal of Chemical Physics. 150: 211101 |
| Unke OT, Meuwly M. (2019) PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges. Journal of Chemical Theory and Computation |
| Unke OT, Brickel S, Meuwly M. (2019) Sampling reactive regions in phase space by following the minimum dynamic path. The Journal of Chemical Physics. 150: 074107 |