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Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase
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Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
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Competitive reactions of organophosphorus radicals on coke surfaces
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- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
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- Journal Article
- A1
- open access
Aromaticity in heterocyclic analogues of benzene : comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
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Physisorption and chemisorption of linear alkenes in zeolites: a combined QM-Pot(MP2//B3LYP:GULP)–statistical thermodynamics study
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Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study
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Improved calculation of vacancy properties in Ge using the Heyd-Scuseria-Ernzerhof range-separated hybrid functional
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- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
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Electric field gradient and electronic properties of crown thioether compounds
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Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
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Theoretical study of the adsorption of C1-C4 primary alcohols in H-ZSM-5
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Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide
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Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
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Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates