68 citations · 149 across the 8 of their papers we have counts for
3 papers · 1 filter
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning +8
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dy…
Sum-Frequency Signals in 2D-Terahertz-Terahertz-Raman Spectroscopy
Griffin Mead, Haw-Wei Lin, Ioan-Bogdan Magdău +2
We demonstrate that halogenated methane 2D-Terahertz Terahertz Raman (2D-TTR) spectra are determined by the complicated structure of the instrument response function (IRF) along $f…
Interpretation of the THz-THz-Raman Spectrum of Bromoform
Ioan B. Magdau, Griffin J. Mead, Geoffrey A. Blake +1
Nonlinear THz-THz-Raman (TTR) liquid spectroscopy offers new possibilities for studying and understanding condensed-phase chemical dynamics. Although TTR spectra carry rich informa…