'Molecular dam' stops energy leaks in nanocrystals to boost efficiency of light-driven reactions

A team of scientists has found a way to slow energy leaks that have impeded the use of tiny nanocrystals in light-driven ...
C&EN

30 years of free energy perturbation theory: From free energies of hydration to drug discovery

FEP calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy ...