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20212025
most citedNeural Network Potentials for Chemistry: Concepts, Applications and Prospects

134 citations · 279 across the 12 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

physics.chem-ph2023★ 30 cited

PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics Simulations

Kaisheng Song, Silvan Käser, Kai Töpfer +2

Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed…

physics.chem-ph2023★ 9 cited

Molecular-Level Understanding of the Ro-vibrational Spectra of NO in Gaseous, Supercritical and Liquid SF and Xe

Kai Töpfer, Debasish Koner, Shyamsunder Erramilli +2

The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional…