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Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Boron avoids cycloalkane-like structures in the LinBnH2n series
(Royal Society of Chemestry, 2016)
The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic ...
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, ...
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, ...
Sulfur adsorbed (Q = 1=2) on gold (111) substrate
(Springer, 2013-05)
The adsorption of Q = 1=2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K and 1 K is evaluated by using a density functional theory (DFT)-tight ...
Point defect interactions with extended defects in semiconductors
(American Physical SocCollege PkEUA, 1999)