Oliver T Unke

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2017, J. Chem. Inf. Model..

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2018, The Journal of chemical physics.

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2019, Journal of chemical theory and computation.

Machine Learning Force Fields

Klaus-Robert Müller, Michael Gastegger, Alexandre Tkatchenko, 2020, Chemical reviews.

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2016, Physical chemistry chemical physics : PCCP.

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2017, The Journal of chemical physics.

Sampling reactive regions in phase space by following the minimum dynamic path.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2019, The Journal of chemical physics.

Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces

Markus Meuwly, Oliver T Unke, Silvan Käser, 2019 .

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations.

Markus Meuwly, Oliver T. Unke, Oliver T Unke, 2019, The Journal of chemical physics.