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Applying many-body expansion aiming to make ab in initio molecular dynamics more efficient
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
In this present work we present a methodology that aims to apply the many-body expansion to decrease the computational cost of ab initio molecular dynamics, keeping acceptable accuracy on the results. We implemented this ...
A nonzero gap two-dimensional carbon allotrope from porous graphene
(2012-12-05)
Graphene has been one of the hottest topics in materials science in the last years. Because of its special electronic properties graphene is considered one of the most promising materials for future electronics. However, ...
On The Dynamics Of Graphdiyne Hydrogenation
(Materials Research Society, 2013)
The Role Of Simulations In Nanoscience, A Case Study: Gold Nanowires
(Trans Tech Publications Ltd, 2007)