Dominic R. Alfonso

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A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN 98 program. Applications to two isomerization reactions and to a(More)
The interplay of local energetics, local electron occupancies, and local density of states is the key to the understanding of chemical reactivity. We define local measures, within a nonorthogonal tight-binding scheme, which clearly and unambiguously determine these local properties for an aggregate of atoms, such as a solid or a cluster. Using these(More)
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