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Michael Gastegger

Showing results (1-10 of 20) with videos related to

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Journal of Chemical Theory and Computation|November 18, 2015
High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training AlgorithmMichael Gastegger, Philipp Marquetand
The Journal of Physical Chemistry Letters|April 21, 2020
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State DynamicsJulia Westermayr, Michael Gastegger, Philipp Marquetand
Chemical Science|November 18, 2017
Machine learning molecular dynamics for the simulation of infrared spectraMichael Gastegger, Jörg Behler, Philipp Marquetand
The Journal of Chemical Physics|May 23, 2016
Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanesMichael Gastegger, Clemens Kauffmann, Jörg Behler, et al.
Chemical Science|September 27, 2021
Machine learning of solvent effects on molecular spectra and reactionsMichael Gastegger, Kristof T Schütt, Klaus-Robert Müller
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 Chemical Physics|October 2, 2020
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fieldsHuziel E Sauceda, Michael Gastegger, Stefan Chmiela, et al.
Journal of Chemical Information and Modeling|July 21, 2023
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine LearningDaniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, 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.
Chemical Science|December 21, 2019
Machine learning enables long time scale molecular photodynamics simulationsJulia Westermayr, Michael Gastegger, Maximilian F S J Menger, et al.
Pageof 2

Showing results (1-10 of 20) with videos related to

Sort By:
Pageof 2
Journal of Chemical Theory and Computation|November 18, 2015
High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training AlgorithmMichael Gastegger, Philipp Marquetand
The Journal of Physical Chemistry Letters|April 21, 2020
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State DynamicsJulia Westermayr, Michael Gastegger, Philipp Marquetand
Chemical Science|November 18, 2017
Machine learning molecular dynamics for the simulation of infrared spectraMichael Gastegger, Jörg Behler, Philipp Marquetand
The Journal of Chemical Physics|May 23, 2016
Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanesMichael Gastegger, Clemens Kauffmann, Jörg Behler, et al.
Chemical Science|September 27, 2021
Machine learning of solvent effects on molecular spectra and reactionsMichael Gastegger, Kristof T Schütt, Klaus-Robert Müller
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 Chemical Physics|October 2, 2020
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fieldsHuziel E Sauceda, Michael Gastegger, Stefan Chmiela, et al.
Journal of Chemical Information and Modeling|July 21, 2023
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine LearningDaniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, 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.
Chemical Science|December 21, 2019
Machine learning enables long time scale molecular photodynamics simulationsJulia Westermayr, Michael Gastegger, Maximilian F S J Menger, et al.
Pageof 2