Conduction Mechanisms in Oxide-Carbonate Electrolytes for SOFC: Highlighting the Role of the InterfaThe Journal of Physical Chemistry C 2018 DOI: 10.1021/acs.jpcc.8b02174 A comprehensive density functional theory investigation of...
Taming Nickel-Catalyzed Suzuki-Miyaura Coupling: A Mechanistic Focus on Boron-to-Nickel TransmetalatACS Catalysis 2018 DOI: 10.1021/acscatal.8b00933 The mechanism of boron-to-nickel transmetalation, the key step of the nickel-catalyzed...
Excited-State Dynamics of Dithienylethenes Functionalized for Self-Supramolecular AssemblyThe Journal of Physical Chemistry A 2018 DOI: 10.1021/acs.jpca.7b10767 The photoswitching and competitive processes of two photochromic...
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transThe Journal of Chemical Physics 2018 DOI: 10.1063/1.5019641 The computationally assisted, accelerated design of inorganic functional...