Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101)

Precursor-mediated dissociation of n-butane on a PdO(101) thin film

(2010) Jason F. Weaver et al.   CATALYSIS TODAY

Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of σ-complex formation

(2010) Jason F. Weaver et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)

(2010) Sergio Tosoni et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of Water on a PdO(101) Thin Film: Evidence of an Adsorbed HO−H2O Complex

(2009) Heywood H. Kan et al.   Journal of Physical Chemistry C

Facile C−H Bond Cleavage and Deep Oxidation of Propane on a PdO(101) Thin Film

(2009) Jason F. Weaver et al.   Journal of Physical Chemistry C

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A PdO(101) thin film grown on Pd(111) in ultrahigh vacuum

(2008) Heywood H. Kan et al.   SURFACE SCIENCE