Oliver T. Unke
Oliver T. Unke
SNSF Early Postdoc.Mobility Fellow, Technische Universität Berlin
Verified email at campus.tu-berlin.de
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
832019
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
512017
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
402018
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
192017
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
172016
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
162017
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
152016
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
112019
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
112017
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
72019
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
72015
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
62019
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
62019
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
62015
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
5*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
52018
Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces
S Käser, O Unke, M Meuwly
New Journal of Physics, 2020
42020
Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N
P Diamantis, OT Unke, M Meuwly
PLoS computational biology 13 (3), e1005450, 2017
32017
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
32017
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
22020
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Articles 1–20