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Bimetallic Pd-Fe catalysts supported on TiO 2 are shown to be highly effective toward the selective oxidation of benzyl alcohol to benzaldehyde via the in situ production of H 2 O 2 from molecular H 2 ...

Two solvation models are available in NWChem: COSMO and SMD. Since some of the COSMO parameters are used for SMD, we suggest to read the COSMO section before the SMD one. COSMO is the continuum ...