115 papers found
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A Theoretical Evaluation of Possible Transition Metal Electro-catalysts for N-2 Reduction
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces
Preface
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4
Density functional theory in surface chemistry and catalysis
Br(A)over-tilde,nsted-Evans-Polanyi relations for transition-metal oxides from density functional theory
Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth
Universal Bronsted-Evans-Polanyi Relations for C-C, C-O, C-N, N-O, N-N, and O-O Dissociation Reactions
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
Mechanism study of floating catalyst CVD synthesis of SWCNTs
RPBE-vdW Description of Benzene Adsorption on Au(111)
Cover Picture: Volcano Relation for the Deacon Process over Transition‐Metal Oxides (ChemCatChem 1/2010)
Electrochemical chlorine evolution at rutile oxide (110) surfaces
ChemInform Abstract: Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts
Volcano Relation for the Deacon Process over Transition‐Metal Oxides
Lineare Energiebeziehungen und rechnergestütztes Design selektiver Hydrierungs-/Dehydrierungskatalysatoren
Electro-catalytic Reactions using Density Functional Theory Calculations
A Catalyst, a Process for Selective Hydrogenation of Acetylene to Ethylene and a Method for the Manufacture of the Catalyst
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