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Related publications (2)
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We employed ab initio global structural prediction algorithms to obtain the ground-state structure of CuBO2 This is a very promising p-type transparent conductive oxide that was synthesized recently, and thought to belong to the delafossite family. We prov ...
An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
