2 papers
q-bio.BM2025
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan à qvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
physics.chem-ph2025
Multistate Density Functional Theory for Local and Charge-Transfer Tripdoublet States from Triplet-Free Radical Interactions
Chenyu Liu, Yang Xu, Peng Bao +2
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet…