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- Journal Article
- A1
- open access
Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine
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- Journal Article
- A1
- open access
Rational design of nucleophilic amine sites via computational probing of steric and electronic effects
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Study of butanol conversion to butenes over H-ZSM-5 : effect of chemical structure on activity, selectivity and reaction pathways
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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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Chain transfer in degenerative RAFT polymerization revisited: a comparative study of literature models
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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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Anharmonicity and confinement in zeolites: structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5
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Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-Scission of oxygenates
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An experimental and kinetic modeling study of γ-valerolactone pyrolysis
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DFT investigation into alumina ALD growth inhibition on hydroxylated amorphous silica surface
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A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride
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First-principles based group additivity values for thermochemical properties of substituted aromatic compounds
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Adsorption thermodynamics of C1–C4 alcohols in H–FAU, H–MOR, H–ZSM–5 and H–ZSM–22