Amoral calculators

Strong support for the BC configuration for the B—H complex has come from channeling experiments (Bech Nielsen et al., 1988 Marwick et al., 1987, 1988) and several theoretical calculations (Amore-Bonapasta et al., 1987 Chang and Chadi, 1988 Van de Walle et al., 1989a Denteneer et al., 1988, 1989a,b Estreicher et al., 1989). Several of these calculations also give a reasonable B—H vibrational frequency. 

Since these earlier calculations, all other quantum mechanical calculations have supported the BC configuration of the H—B pair. These studies include the Hartree-Fock-cluster calculations of Amore-Bonapasta et al. 

The copolymers obtained for the P(Amor)-i tof-(HPA) library (Scheme 8) revealed relatively low PDI values in the range from 1.16 to 1.32 and increasing Mn,GPC values with increasing HPA content, as listed in Table 3. The observed copolymerization rates for both monomers decreased with increasing HPA content due to the slower HPA-SGl dissociation and association kinetics. The copolymer compositions were calculated from the monomer conversions obtained by GC as well as from H NMR spectroscopy of the precipitated polymers. 

Ben Amor N, Bessac E, Hoyau S, Maynau D. Direct selected multireference configuration interaction calculations for large systems using localized orbitals. J Chem Phys. 2011 135 014101. 

SEMO calculations nsing the AMI Hamiltonian have been used to study the structure and energetics of freestanding and fullerene-encapsulated Mo nanoclusters. It was observed that freestanding nanoclusters of Mo and Mo< . are always amor-... 

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