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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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2013
1.

C. Kramer; P. Gedeck; M. Meuwly

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting all Intermolecular Parameters Journal Article

In: J. Chem. Theo. Comput., vol. 9, pp. 1499, 2013.

BibTeX | Tags: Ab Initio Interaction Energies, Multipolar Force Fields