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Hessian matrix

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2 results in Keywords: Hessian matrix

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Category: Theoretical and Computational Chemistry

Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation

, Authors: Nils Gönnheimer, Karsten Reuter, Johannes T. Margraf

Version 1 posted 08 January 2025

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Category: Theoretical and Computational Chemistry

Revisiting the Bonding Evolution Theory: A Fresh Perspective on the Ammonia Pyramidal Inversion and Bond Dissociations in Ethane and Borazane

, Authors: Leandro Ayarde Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro

Version 2 posted 26 September 2023

253

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ISSN 2573-2293 (Online) ChemRxiv Archive

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