A first-principles simulation of the semiconductor/water interface

Ursenbach, C.P.; Calhoun, August; Voth, Gregory A.
February 1997
Journal of Chemical Physics;2/15/1997, Vol. 106 Issue 7, p2811
Academic Journal
Studies the overall electronic structure of a water/semiconductor interface using ab initio molecular dynamics for realistic solvent configurations. Generation of statistically independent solvent configurations via classical molecular dynamics as a starting point for a realistic sampling of the true solvent electronic structure.


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