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cond-mat.soft2006★ 96 cited
Joint density-functional theory for electronic structure of solvated systems
Sahak Petrosyan, Jean-Francois Briere, David Roundy +1
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorousl…
cond-mat.mtrl-sci2006
Cluster assimilation and collisional filtering on metal-oxide surfaces
Daniel A. Freedman, T. A. Arias
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of free…