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First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides
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Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization
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Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5 : DFT based microkinetic modelling
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Effect of zeolite confinement on the conversion of 1-butanol to butene isomers : mechanistic insights from DFT based microkinetic
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DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5
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First principles kinetic study on the effect of zeolite framework on 1-butanol dehydration
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Ab initio investigation of surface chemistry of alumina ALD on hydroxylated γ-alumina surface
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Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: ab initio and microkinetic modeling
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Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage
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Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)