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Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)
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Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study
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Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates
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- Conference Paper
- C3
- open access
Ab initio based micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Rate coefficient calculation rules for cyclic hydrocarbons: additions to double bonds (Plenary Lecture)
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Group additivity for the thermochemistry and H-abstraction kinetics of oxygenates
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Micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Reaction path and coverage effects analysis of benzene hydrogenation on Pd(111)
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Multi-scale modeling of benzene hydrogenation on Pd(111)
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- Journal Article
- A1
- open access
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs