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Atomistic Simulations Computational Vibrational Spectroscopy Condensed Phase Simulations Force fields Hemoglobin Hypersonics machine learning Molecular Dynamics Molecular Simulation Multipolar Force Fields Myoglobin Nitric Oxide potential energy surfaces Proton Transfer Reactive Molecular Dynamics RKHS Spectroscopy truncated Hemoglobin vibrational relaxation Vibrational Spectroscopy

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2020
1.

S. Käser; D. Koner; A. S. Christensen; O. A. von Lilienfeld; M. Meuwly

ML Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL and PhysNet Journal Article

In: J. Phys. Chem. A, vol. 124, pp. 8853–8865, 2020.

BibTeX | Tags: Computational Vibrational Spectroscopy, machine learning, physnet