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Journal of Chemical Theory and Computation
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April 25, 2025
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation
Nils Gönnheimer, Karsten Reuter, Johannes T Margraf
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 17, 2020
An Air-Stable, Neutral Phenothiazinyl Radical with Substantial Radical Stabilization Energy
Lukas M Sigmund, Fabian Ebner, Christoph Jöst, et al.
Journal of Chemical Theory and Computation
|
December 12, 2024
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
Philipp Pracht, Yuthika Pillai, Venkat Kapil, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 3) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
April 25, 2025
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation
Nils Gönnheimer, Karsten Reuter, Johannes T Margraf
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 17, 2020
An Air-Stable, Neutral Phenothiazinyl Radical with Substantial Radical Stabilization Energy
Lukas M Sigmund, Fabian Ebner, Christoph Jöst, et al.
Journal of Chemical Theory and Computation
|
December 12, 2024
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
Philipp Pracht, Yuthika Pillai, Venkat Kapil, et al.
Page
of 1