4.8 Article

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

Lars C. Grabow et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

Article Chemistry, Physical

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

J. Kleis et al.

CATALYSIS LETTERS (2011)

Article Engineering, Chemical

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Glenn Jones et al.

CHEMICAL ENGINEERING SCIENCE (2011)

Article Chemistry, Physical

Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located?

Steeve Chretien et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Physical

Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation

L. C. Grabow et al.

ACS CATALYSIS (2011)

Article Chemistry, Multidisciplinary

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Andrew A. Peterson et al.

ENERGY & ENVIRONMENTAL SCIENCE (2010)

Article Chemistry, Physical

Theoretical Simulation of n-Alkane Cracking on Zeolites

Joseph A. Swisher et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Article Materials Science, Multidisciplinary

Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

Nilay Inoglu et al.

PHYSICAL REVIEW B (2010)

Article Chemistry, Multidisciplinary

Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight

David Loffreda et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

Article Chemistry, Multidisciplinary

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

J. Greeley et al.

NATURE CHEMISTRY (2009)

Article Materials Science, Multidisciplinary

Correlations in coverage-dependent atomic adsorption energies on Pd(111)

John R. Kitchin

PHYSICAL REVIEW B (2009)

Article Chemistry, Physical

Thermodynamics of environment-dependent oxygen chemisorption on Pt(111)

Rachel B. Getman et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Physics, Multidisciplinary

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

F. Abild-Pedersen et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

Data-mining-driven quantum mechanics for the prediction of structure

G. Ceder et al.

MRS BULLETIN (2006)

Article Materials Science, Multidisciplinary

Density functional theory in surface science and heterogeneous catalysis

J. K. Norskov et al.

MRS BULLETIN (2006)

Article Chemistry, Physical

Electrolysis of water on (oxidized) metal surfaces

J Rossmeisl et al.

CHEMICAL PHYSICS (2005)

Article Physics, Multidisciplinary

Bayesian error estimation in density-functional theory

JJ Mortensen et al.

PHYSICAL REVIEW LETTERS (2005)

Article Physics, Condensed Matter

Bonding of NH3, CO, and NO to NiO and Ni-doped MgO:: a problem for density functional theory

G Pacchioni et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2004)

Article Chemistry, Multidisciplinary

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces

A Michaelides et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Chemistry, Physical

Universality in heterogeneous catalysis

JK Norskov et al.

JOURNAL OF CATALYSIS (2002)

Article Chemistry, Physical

First-principles study of the adsorption of atomic H on Ni(111), (100) and (110)

G Kresse et al.

SURFACE SCIENCE (2000)