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Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
(2020-10-01)
For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable ...
Techniques for the execution profile analysis and optimization of computational chemistry programs.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
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 ...
Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
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)