Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

Spin-Polarized AM05 Functional for 3d-Transition Metals

(2010) Mitsuru Kodera et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Reconstruction of core and surface nanoparticles: The example ofPt55andAu55

(2010) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

(2010) Maurício J. Piotrowski et al.   PHYSICAL REVIEW B

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane

(2009) Stefan Vajda et al.   NATURE MATERIALS

Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6

(2009) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B

13-atom metallic clusters studied by density functional theory: Dependence on exchange-correlation approximations and pseudopotentials

(2009) J. P. Chou et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Implementing and testing the AM05 spin density functional

(2009) Ann E. Mattsson et al.   PHYSICAL REVIEW B

Assessing the efficiency of first-principles basin-hopping sampling

(2009) Ralf Gehrke et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with Water

(2009) P. J. Roach et al.   SCIENCE

Bridging the Gap between Surface Science and Industrial Catalysis

(2008) Frederic C. Meunier   ACS Nano

The relevance of shape and size of Au55 clusters

(2008) Günter Schmid   CHEMICAL SOCIETY REVIEWS

New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters

(2008) Hyoung Gyu Kim et al.   JOURNAL OF CHEMICAL PHYSICS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic trends in the geometric structures of 13-atom metal clusters

(2008) Yan Sun et al.   PHYSICAL REVIEW B

Evolution of atomic and electronic structure of Pt clusters: Planar, layered, pyramidal, cage, cubic, and octahedral growth

(2008) Vijay Kumar et al.   PHYSICAL REVIEW B

Structural, electronic, and magnetic properties of 13-, 55-, and 147-atom clusters of Fe, Co, and Ni: A spin-polarized density functional study

(2008) Ranber Singh et al.   PHYSICAL REVIEW B

Magnetism enhanced layer-like structure of small cobalt clusters

(2008) C. D. Dong et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE