Origin of Extraordinary Stability of Square-Planar Carbon Atoms in Surface Carbides of Cobalt and Nickel

Interstitial modification of palladium nanoparticles with boron atoms as a green catalyst for selective hydrogenation

(2014) Chun Wong Aaron Chan et al.   Nature Communications

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic and Polymeric Carbon on Co(0001): Surface Reconstruction, Graphene Formation, and Catalyst Poisoning

(2012) Cornelis J. Weststrate et al.   Journal of Physical Chemistry C

Evaluating the Structure of Catalysts Using Core-Level Binding Energies Calculated from First Principles

(2012) Quang Thang Trinh et al.   Journal of Physical Chemistry C

Selected AB42−/− (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn42−/−

(2012) Anastassia N. Alexandrova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Planar tetracoordinate carbon in CE42− (E=Al–Tl) clusters

(2011) Abril Carolina Castro et al.   CHEMICAL PHYSICS LETTERS

Effect of boron promotion on the stability of cobalt Fischer–Tropsch catalysts

(2011) Kong Fei Tan et al.   JOURNAL OF CATALYSIS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Planar Tetracoordinate Carbon versus Planar Tetracoordinate Boron: The Case of CB4and Its Cation

(2011) Zhong-hua Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fundamental understanding of deactivation and regeneration of cobalt Fischer–Tropsch synthesis catalysts

(2010) A.M. Saib et al.   CATALYSIS TODAY

Carbon deposition on Co catalysts during Fischer–Tropsch synthesis: A computational and experimental study

(2010) Kong Fei Tan et al.   JOURNAL OF CATALYSIS

First Principles Study of the Effect of Carbon and Boron on the Activity of a Ni Catalyst

(2009) Jing Xu et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Complementary Structure Sensitive and Insensitive Catalytic Relationships

(2008) Rutger A. Van Santen   ACCOUNTS OF CHEMICAL RESEARCH

Effect of boron on the stability of Ni catalysts during steam methane reforming

(2008) J XU et al.   JOURNAL OF CATALYSIS

Adsorbate induced reconstruction of cobalt surfaces

(2007) I.M. Ciobîcă et al.   SURFACE SCIENCE