A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces

Structure sensitivity of CO methanation on Co (0001), and surfaces: Density functional theory calculations

(2013) Jin-Xun Liu et al.   CATALYSIS TODAY

Platinum-Modulated Cobalt Nanocatalysts for Low-Temperature Aqueous-Phase Fischer–Tropsch Synthesis

(2013) Hang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP versus FCC

(2013) Jin-Xun Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Force reversed method for locating transition states

(2012) Keju Sun et al.   THEORETICAL CHEMISTRY ACCOUNTS

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study

(2010) Xiufang Ma et al.   CATALYSIS TODAY

Site Structure Sensitivity Differences for Dissociation of Diatomic Molecules

(2010) Sharan Shetty et al.   TOPICS IN CATALYSIS

Adsorption and Dissociation of CO on Bare and Ni-Decorated Stepped Rh(553) Surfaces

(2009) A. Stroppa et al.   Journal of Physical Chemistry C

Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces

(2009) J. Rempel et al.   Journal of Physical Chemistry C

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

CO Dissociation on the Ru(112̅1) Surface

(2008) S. Shetty et al.   Journal of Physical Chemistry C