نتایج جستجو برای: molecular cluster
تعداد نتایج: 824340 فیلتر نتایج به سال:
Electronic energy loss of molecular clusters as a function of impact-parameter is less understood than atomic energy loss. Vicinage effects due to mutual interference between cluster fragments play a key role in the determination of the cluster electronic energy loss. In this work, we describe a molecular extension of the PCA (perturbative convolution approximation) energy-loss model, namely MP...
The aldol reaction catalyzed by an amine-substituted mesoporous silica nanoparticle (amine-MSN) surface was investigated using a large molecular cluster model (Si392O958C6NH361) combined with the surface integrated molecular orbital/molecular mechanics (SIMOMM) and fragment molecular orbital (FMO) methods. Three distinct pathways for the carbinolamine formation, the first step of the amine-cata...
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