Oliver T Unke

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 12

Top Topics

Machine Learning

Single Molecule

Molecular Dynamics

Top Venues

Science advances

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Oliver T Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T Berryman, Alexandre Tkatchenko, Klaus-Robert Müller
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science advances 10 (14) (2024)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Jonas Lederer, Michael Gastegger, Kristof T Schütt, Michael C Kampffmeyer, Klaus-Robert Müller, Oliver T Unke
Automatic identification of chemical moieties. Physical chemistry chemical physics : PCCP (2023)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Machine Learning Force Fields. Chemical reviews 121 (16) (2021)
Oliver T Unke, Stefan Chmiela, Michael Gastegger, Kristof T Schütt, Huziel E Sauceda, Klaus-Robert Müller
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects. Nature communications 12 (1) (2021)
Uxía Rivero, Oliver T Unke, Markus Meuwly, Stefan Willitsch
Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. The Journal of chemical physics 151 (10) (2019)
Oliver T Unke, Markus Meuwly
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of chemical theory and computation 15 (6) (2019)
Oliver T Unke, Sebastian Brickel, Markus Meuwly
Sampling reactive regions in phase space by following the minimum dynamic path. The Journal of chemical physics 150 (7) (2019)
Oliver T Unke, Markus Meuwly
A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. The Journal of chemical physics 148 (24) (2018)
Marco Pezzella, Oliver T Unke, Markus Meuwly
Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. The journal of physical chemistry letters 9 (8) (2018)
Oliver T Unke, Markus Meuwly
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. Journal of chemical information and modeling 57 (8) (2017)