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Mostrando ítems 11-20 de 281
Ab initio molecular dynamics study of amorphous CdTeOx alloys: Structural properties
(AMER PHYSICAL SOC, 2009)
Ab initio molecular dynamics simulations of ti-2 on c-20 collisions and c20ti2 configurations
(AMERICAN CHEMICAL SOCIETY, 2013)
Ab initio molecular dynamics simulations of ti-2 on c-20 collisions and c20ti2 configurations
(AMERICAN CHEMICAL SOCIETY, 2013)
Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics
(2011)
A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
Technics for computer performance analysis.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Técnicas para análise de desempenho de computadoresTechnics for computer performance analysis
(Sociedade Brasileira de Química, 2002)
H2O and CO2 Confined in Cement based Materials: An Ab Initio Molecular Dynamics study with van der Waals Interactions.
(The American Physical SocietyMaryland, 2013-03)
Although the cement has been widely used for a long time, very little is known regarding the atomistic mechanism behind its functionality. Particularly, the dynamics of molecular systems at confined nanoporous and water ...