Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles

Adsorption Behavior of Noble Metal Clusters and Their Alloys

(2013) Stanley Herrmann et al.   Journal of Computational and Theoretical Nanoscience

Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry

(2012) Chang Sun Kong et al.   Journal of Chemical Information and Modeling

Core–Shell Compositional Fine Structures of Dealloyed PtxNi1–x Nanoparticles and Their Impact on Oxygen Reduction Catalysis

(2012) Lin Gan et al.   NANO LETTERS

Predicting the adsorption behavior in bulk from metal clusters

(2011) Giannis Mpourmpakis et al.   CHEMICAL PHYSICS LETTERS

Eigenvalue decomposition of spectral features in density of states curves

(2011) S. R. Broderick et al.   EPL

Classification of Oxide Compounds through Data-Mining Density of States Spectra

(2011) Scott R. Broderick et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Computational-based catalyst design for thermochemical transformations

(2011) Giannis Mpourmpakis et al.   MRS BULLETIN

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin et al.   JOURNAL OF CHEMICAL PHYSICS

Identification of Descriptors for the CO Interaction with Metal Nanoparticles

(2010) Giannis Mpourmpakis et al.   NANO LETTERS

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

(2010) Danielle A. Hansgen et al.   Nature Chemistry

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts

(2010) Peter Strasser et al.   Nature Chemistry

Data mining of Ti–Al semi-empirical parameters for developing reduced order models

(2010) Scott R. Broderick et al.   PHYSICA B-CONDENSED MATTER

Hydrogen on and in Selected Overlayer Near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces

(2010) Shampa Kandoi et al.   TOPICS IN CATALYSIS

Towards the computational design of solid catalysts

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

Data mining density of states spectra for crystal structure classification: An inverse problem approach

(2009) Scott R. Broderick et al.   Statistical Analysis and Data Mining

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE