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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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2022
1.

S. Käser; M. Meuwly

Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer Journal Article

In: PCCP, vol. 24, pp. 5269, 2022.

BibTeX | Tags: Dissociation Energies, Formic Acid Dimer, potential energy surfaces, Vibrational Dynamics