Ab-initio molecular dynamics trajectories of fully hydrated TiO2 surfaces
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https://zenodo.org/record/894324
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资源简介：
This data set contains trajectories of ab-initio molecular dynamics simulations of TiO2 surfaces in water described in the paper:
L.Agosta, E.G.Brandt and A.P.Lyubartsev
"Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics",
J.Chem.Phys., 147, 024704 (2107) doi: http://dx.doi.org/10.1063/1.4991381
Trajectories of 6 fully hydrated TiO2 surfaces are stored under respective names. Each trajectory file contains 50 ps of simulation with frames saved every 0.0005 ps. Format: PDB, gzipped.
创建时间：
2020-01-24
