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Oliver T. Unke
Oliver T. Unke
Visiting Researcher at Google Brain
Verified email at google.com
Title
Cited by
Cited by
Year
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
3332019
Machine Learning Force Fields
OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ...
Chemical Reviews 121 (16), 10142–10186, 2021
1602021
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
772017
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
672018
Equivariant message passing for the prediction of tensorial properties and molecular spectra
KT Schütt, OT Unke, M Gastegger
Proceedings of the 38th International Conference on Machine Learning, 9377-9388, 2021
482021
Nonadiabatic effects in electronic and nuclear dynamics
MP Bircher, E Liberatore, NJ Browning, S Brickel, C Hofmann, A Patoz, ...
Structural Dynamics 4 (6), 061510, 2018
322018
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
282020
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
282019
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
282017
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
OT Unke, S Chmiela, M Gastegger, KT Schütt, HE Sauceda, KR Müller
Nature Communications 12, 7273, 2021
262021
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
252016
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
232020
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
182019
HSO3Cl: 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
182016
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
172020
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
152019
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
142017
Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling
BC Sweeny, H Pan, A Kassem, JC Sawyer, SG Ard, NS Shuman, ...
Physical Chemistry Chemical Physics 22 (16), 8913-8923, 2020
122020
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
122019
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
112015
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Articles 1–20