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International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy
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Causal relationships among principal components in protein dynamics reveal hidden influences that traditional analyses overlook.
Nuclear quantum effects can increase the fraction of configurations with bright excitations from 3% to 30%, crucially impacting the predicted optical absorption spectrum.
A novel machine learning framework enables accurate simulations of excited-state dynamics, overcoming the limitations of traditional methods and revealing complex reaction pathways in photochemical processes.
Electrolyte solutions are more than just virial expansions: dissecting MD simulations reveals how ion clustering drives partial molar volumes, offering a path to better force fields.
