The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, ...

(39) Indeed, the presence of surface defect states (SDSs) alone, such as oxygen vacancies and chemisorbed hydrogen is not sufficient to allow the direct electron transfer, as in the computational ...

We present a study of the thermodynamic and kinetic electrochemical stability of a test set of more than 5000 singly charged and doubly charged cations containing a quaternary ammonium group. The ...