AnatoleDFT's channel

AIPIMD simulation of double proton transfer in Watson-Crick GC base-pair model GF-MF at 300 K. Sampling of phase-space is restrained near the trans...

AIPIMD simulation of double proton transfer in Watson-Crick AT base-pair model FI-FA at 300 K. Sampling of phase-space is restrained near the trans...

Feynman Path Integral Ab Initio Molecular Dynamics sampling of the umbrella sampling window corresponding to the product of the double proton trans...