CO oxidation catalyzed by a single gold atom: benchmark calculations and the performance of DFT methods

First-principles studies for CO and O2 on gold nanocluster

(2010) Yao-Ping Xie et al.   JOURNAL OF CHEMICAL PHYSICS

A kinetic study on the low temperature oxidation of CO over Ag-contaminated Au fine powder

(2009) Yasuo Iizuka et al.   JOURNAL OF CATALYSIS

Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au2(CO)n−(n= 1−3): Experiment and Theory†

(2009) Yi-Lei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

(2009) T. Jiang et al.   Journal of Physical Chemistry C

Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values

(2009) Juan Raul Alvarez-Idaboy et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical chemistry of gold. III

(2008) Pekka Pyykkö   CHEMICAL SOCIETY REVIEWS

The adsorption of CO on charged and neutral Au and Au2: A comparison between wave-function based and density functional theory

(2008) Peter Schwerdtfeger et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

CO Oxidation on Cationic Gold Clusters: A Theoretical Study

(2008) Antonio Prestianni et al.   Journal of Physical Chemistry C

BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING

(2008) KAZUHITO NAKASHIMA et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY