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Julia Westermayr

Showing results (11-20 of 26) with videos related to

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The Journal of Chemical Physics|July 9, 2021
Perspective on integrating machine learning into computational chemistry and materials scienceJulia Westermayr, Michael Gastegger, Kristof T Schütt, et al.
The Journal of Physical Chemistry Letters|April 25, 2022
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics SimulationsBettina Lier, Peter Poliak, Philipp Marquetand, et al.
Scientific Data|July 27, 2025
Surface Hopping Nested Instances Training Set for Excited-state LearningRobin Curth, Theodor E Röhrkasten, Carolin Müller, et al.
The Journal of Chemical Physics|February 13, 2026
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictionsPavel Stishenko, Chen Qian, Julia Westermayr, et al.
Digital Discovery|September 12, 2022
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfacesJulia Westermayr, Shayantan Chaudhuri, Andreas Jeindl, et al.
Chemical Science|September 16, 2024
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamicsSascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, et al.
Nature Chemistry|June 2, 2022
Deep learning study of tyrosine reveals that roaming can lead to photodamageJulia Westermayr, Michael Gastegger, Dóra Vörös, et al.
Sensors (Basel, Switzerland)|April 12, 2025
Artificial Intelligence for Objective Assessment of Acrobatic Movements: Applying Machine Learning for Identifying Tumbling Elements in Cheer SportsSophia Wesely, Ella Hofer, Robin Curth, et al.
Chemical Science|December 21, 2019
Machine learning enables long time scale molecular photodynamics simulationsJulia Westermayr, Michael Gastegger, Maximilian F S J Menger, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|December 27, 2023
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction ProbabilitiesWojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, et al.
Pageof 3

Showing results (11-20 of 26) with videos related to

Sort By:
Pageof 3
The Journal of Chemical Physics|July 9, 2021
Perspective on integrating machine learning into computational chemistry and materials scienceJulia Westermayr, Michael Gastegger, Kristof T Schütt, et al.
The Journal of Physical Chemistry Letters|April 25, 2022
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics SimulationsBettina Lier, Peter Poliak, Philipp Marquetand, et al.
Scientific Data|July 27, 2025
Surface Hopping Nested Instances Training Set for Excited-state LearningRobin Curth, Theodor E Röhrkasten, Carolin Müller, et al.
The Journal of Chemical Physics|February 13, 2026
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictionsPavel Stishenko, Chen Qian, Julia Westermayr, et al.
Digital Discovery|September 12, 2022
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfacesJulia Westermayr, Shayantan Chaudhuri, Andreas Jeindl, et al.
Chemical Science|September 16, 2024
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamicsSascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, et al.
Nature Chemistry|June 2, 2022
Deep learning study of tyrosine reveals that roaming can lead to photodamageJulia Westermayr, Michael Gastegger, Dóra Vörös, et al.
Sensors (Basel, Switzerland)|April 12, 2025
Artificial Intelligence for Objective Assessment of Acrobatic Movements: Applying Machine Learning for Identifying Tumbling Elements in Cheer SportsSophia Wesely, Ella Hofer, Robin Curth, et al.
Chemical Science|December 21, 2019
Machine learning enables long time scale molecular photodynamics simulationsJulia Westermayr, Michael Gastegger, Maximilian F S J Menger, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|December 27, 2023
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction ProbabilitiesWojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, et al.
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