J Chem Inf Model - The generation of fullerenes.

Tópicos

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{ gene(2352) biolog(1181) express(1162) }
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{ activ(1138) subject(705) human(624) }
{ time(1939) patient(1703) rate(768) }
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Resumo

We describe an efficient new algorithm for the generation of fullerenes. Our implementation of this algorithm is more than 3.5 times faster than the previously fastest generator for fullerenes - fullgen - and the first program since fullgen to be useful for more than 100 vertices. We also note a programming error in fullgen that caused problems for 136 or more vertices. We tabulate the numbers of fullerenes and IPR fullerenes up to 400 vertices. We also check up to 316 vertices a conjecture of Barnette that cubic planar graphs with maximum face size 6 are Hamiltonian and verify that the smallest counterexample to the spiral conjecture has 380 vertices.

Resumo Limpo

describ effici new algorithm generat fulleren implement algorithm time faster previous fastest generat fulleren fullgen first program sinc fullgen use vertic also note program error fullgen caus problem vertic tabul number fulleren ipr fulleren vertic also check vertic conjectur barnett cubic planar graph maximum face size hamiltonian verifi smallest counterexampl spiral conjectur vertic

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