CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

kmos: A lattice kinetic Monte Carlo framework

(2014) Max J. Hoffmann et al.   COMPUTER PHYSICS COMMUNICATIONS

Visualization of oscillatory behaviour of Pt nanoparticles catalysing CO oxidation

(2014) S. B. Vendelbo et al.   NATURE MATERIALS

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

In silicosearch for novel methane steam reforming catalysts

(2013) Yue Xu et al.   NEW JOURNAL OF PHYSICS

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols

(2013) Andrew J. Medford et al.   TOPICS IN CATALYSIS

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

(2012) Felix Studt et al.   JOURNAL OF CATALYSIS

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

(2012) Simon Klüpfel et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative chemistries of CO and NO oxidation over RuO2(110): insights from first-principles thermodynamics and kinetics

(2012) Hangyao Wang et al.   MOLECULAR SIMULATION

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

(2012) Rees B. Rankin et al.   ACS Catalysis

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation

(2011) L. C. Grabow et al.   ACS Catalysis

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

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

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

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

(2010) Lars C. Grabow et al.   TOPICS IN CATALYSIS

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

(2009) T. Jiang et al.   Journal of Physical Chemistry C

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

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

Utilization of the Three-Dimensional Volcano Surface To Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis

(2008) Jun Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY