| PhysNet: A neural network for predicting energies, forces, dipole moments, and partial charges OT Unke, M Meuwly Journal of chemical theory and computation 15 (6), 3678-3693, 2019 | 154 | 2019 |
| Toolkit for the construction of reproducing kernel-based representations of data: Application to multidimensional potential energy surfaces OT Unke, M Meuwly Journal of chemical information and modeling 57 (8), 1923-1931, 2017 | 58 | 2017 |
| A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information OT Unke, M Meuwly The Journal of chemical physics 148 (24), 241708, 2018 | 51 | 2018 |
| Nonadiabatic effects in electronic and nuclear dynamics MP Bircher, E Liberatore, NJ Browning, S Brickel, C Hofmann, A Patoz, ... Structural Dynamics 4 (6), 061510, 2017 | 24 | 2017 |
| Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics OT Unke, M Devereux, M Meuwly The Journal of chemical physics 147 (16), 161712, 2017 | 23 | 2017 |
| Collision-induced rotational excitation in N: Comparison of computations and experiment OT Unke, JC Castro-Palacio, RJ Bemish, M Meuwly The Journal of chemical physics 144 (22), 224307, 2016 | 21 | 2016 |
| Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation D Koner, OT Unke, K Boe, RJ Bemish, M Meuwly The Journal of chemical physics 150 (21), 211101, 2019 | 17 | 2019 |
| HSO 3 Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation JY Reyes, S Brickel, OT Unke, T Nagy, M Meuwly Physical Chemistry Chemical Physics 18 (9), 6780-6788, 2016 | 16 | 2016 |
| Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations U Rivero, OT Unke, M Meuwly, S Willitsch The Journal of chemical physics 151 (10), 104301, 2019 | 11 | 2019 |
| Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents V Hoffmann, L Le Pleux, D Häussinger, OT Unke, A Prescimone, ... Organometallics 36 (4), 858-866, 2017 | 11 | 2017 |
| Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces S Käser, OT Unke, M Meuwly New Journal of Physics 22 (5), 055002, 2020 | 10 | 2020 |
| High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning OT Unke, D Koner, S Patra, S Käser, M Meuwly Machine Learning: Science and Technology 1 (1), 013001, 2020 | 10 | 2020 |
| Machine learning force fields OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ... Chemical Reviews, 2020 | 10 | 2020 |
| Tuning Helical Chirality in Polycyclic Ladder Systems M Rickhaus, OT Unke, R Mannancherry, LM Bannwart, M Neuburger, ... Chemistry–A European Journal 21 (50), 18156-18167, 2015 | 9 | 2015 |
| Sampling reactive regions in phase space by following the minimum dynamic path OT Unke, S Brickel, M Meuwly The Journal of chemical physics 150 (7), 074107, 2019 | 8 | 2019 |
| Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields S Brickel, AK Das, OT Unke, HT Turan, M Meuwly Electronic Structure 1 (2), 024002, 2019 | 7 | 2019 |
| Through the Maze: Cross‐Coupling Pathways to a Helical Hexaphenyl “Geländer” Molecule M Rickhaus, LM Bannwart, O Unke, H Gsellinger, D Häussinger, M Mayor European Journal of Organic Chemistry 2015 (4), 786-801, 2015 | 7 | 2015 |
| Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces S Käser, OT Unke, M Meuwly The Journal of Chemical Physics 152 (21), 214304, 2020 | 6 | 2020 |
| Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling M Pezzella, OT Unke, M Meuwly The journal of physical chemistry letters 9 (8), 1822-1826, 2018 | 5 | 2018 |
| Quantum and quasiclassical trajectory studies of rotational relaxation in Ar–N 2+ collisions O Denis-Alpizar, OT Unke, RJ Bemish, M Meuwly Physical Chemistry Chemical Physics 19 (41), 27945-27951, 2017 | 4 | 2017 |
M MeuwlyUniversity of BaselVerified email at unibas.ch
