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physics.chem-ph2012
Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen
Marius Schulte, Irmgard Frank
We present Car-Parrinello molecular dynamics simulations of the initial reaction steps leading to an inert oxide layer on aluminium. The mechanism of the reaction of the aluminium…
physics.chem-ph2008
Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons
Marius Schulte, Irmgard Frank
We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five unpaired…