Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties

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

(2011) Lars C. Grabow et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Automatic estimation of pressure-dependent rate coefficients

(2011) Joshua W. Allen 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

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

(2011) M. Salciccioli 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

Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum

(2010) M. Salciccioli et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts

(2009) Thomas Bligaard   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

(2009) D. Wayne Blaylock et al.   Journal of Physical Chemistry C

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

(2009) Jesper Kleis et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C