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We present a new quantum mechanics/molecular mechanics (QM/MM) embedding approach for systems with directional polar covalent bonds. This “covalent elastic polarizable environment” (covEPE) schemeContinue Reading
Adsorption complexes of palladium atoms on Fs, Fs+, Fs2+, and O2− centers of MgO(001) surface have been investigated with a gradient-corrected (Becke–Perdew) density functional method applied toContinue Reading
Based on the integrated molecular orbital and molecular mechanics approach, we constructed a combined quantum mechanics (QM) and molecular mechanics (MM) method, by combining the parallel densityContinue Reading