Alex Strizhev

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A new and simple method for assessing the relative stabilities of various positional isomers of a given heteronuclear cluster is described. The method is based on a tight-binding approach in conjunction with an adjacent matrix methodology (TBAM). The usefulness of the method is illustrated by bond energy calculations of a number of binary icosahedral(More)
This paper describes the effects of incorporating torsional bias into a conformational Genetic Algorithm (GA) such as that found in the GASP program. Several major conclusions can be drawn. Biasing torsional angles toward values associated with local energy minima increases the rate of convergence of the fitness function (consisting of energy, steric, and(More)
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