title: Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles.
abstract: A data driven discovery strategy based on statistical learning principles is used to discover new correlations between electronic structure and catalytic activity of metal surfaces. From the quantitative formulations derived from this informatics based model, a high throughput computational framework for predicting binding energy as a function of surface chemistry and adsorption configuration that bypasses the need for repeated electronic structure calculations has been developed.
authors.affiliation: Institute of Electronic Structure and Laser, FORTH, P.O. Box 1527, 71110 Heraklio, Crete, Greece.
authors.forename: Antonis N
authors.initials: AN
authors.lastname: Andriotis
authors.affiliation: Department of Chemical Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15621, USA.
authors.forename: Giannis
authors.initials: G
authors.lastname: Mpourmpakis
authors.affiliation: Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Scott
authors.initials: S
authors.lastname: Broderick
authors.affiliation: Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Krishna
authors.initials: K
authors.lastname: Rajan
authors.affiliation: Department of Bioinformatics and Biostatistics, University of Louisville, Louisville, Kentucky 40202, USA.
authors.forename: Somnath
authors.initials: S
authors.lastname: Datta
authors.affiliation: Department of Chemical Engineering, University of Louisville, Louisville, Kentucky 40202, USA.
authors.forename: Mahendra
authors.initials: M
authors.lastname: Sunkara
authors.affiliation: Department of Physics and Astronomy and Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506, USA.
authors.forename: Madhu
authors.initials: M
authors.lastname: Menon
mesh_terms: D002384:Catalysis; D048088:Informatics; D053768:Metal Nanoparticles / Q000737:chemistry*; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D013499:Surface Properties