0619393 - ÚOCHB 2026 RIV US eng J - Journal Article
Shanks, L. Brennon - Sullivan, H. W. - Jungwirth, Pavel - Hoepfner, M. P.
Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion.
Journal of Chemical Physics. Roč. 162, č. 16 (2025), č. článku 164501. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388963
Impact factor: 3.1, year: 2023 ; AIS: 0.908, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1063/5.0260274DOI: https://doi.org/10.1063/5.0260274

The first experimental evidence of quantum Drude oscillator behavior in liquids is uncovered using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial distribution functions. Furthermore, classical force fields for noble gases are shown to be reduced to a single parameter through simple empirical relations linked to atomic dipole polarizability. These findings highlight how neutron scattering data can inspire innovative force field design and offer insight into interatomic forces to advance molecular simulations.
Permanent Link: https://hdl.handle.net/11104/0366127