Signatures of nonadiabaticO2dissociation at Al(111): First-principles fewest-switches study

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Deleterious Effects of Long-Range Self-Repulsion on the Density Functional Description of O2Sticking on Aluminum†

(2009) Ester Livshits et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100)

(2008) M. Alducin et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction of Dioxygen with Al Clusters and Al(111):  A Comparative Theoretical Study

(2008) C. Mosch et al.   Journal of Physical Chemistry C

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface

(2008) Jörg Behler et al.   PHYSICAL REVIEW B

Fingerprints for Spin-Selection Rules in the Interaction Dynamics ofO2at Al(111)

(2008) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Spin Conservation Accounts for Aluminum Cluster Anion Reactivity Pattern with O2

(2008) R. Burgert et al.   SCIENCE