Quantum tunneling

The goal of this work is to initiate mathematical theory of tunneling at positive temperatures. The mathematical framework we develop here rests on the notion of resonance free energy, [special characters omitted] (where [special characters omitted] is inverse temperature). This…

A series of para-substituted phenylethylamine analogues bound to the enzyme aromatic amine dehydrogenase have been simulated using quantum mechanical electronic structure calculations and molecular mechanical molecular dynamics simulations. Trends have been verified connecting b…