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Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-Scission of oxygenates
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Automatic mechanism and kinetic model generation: a perspective on best practices, recent advances, and future challenges
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Kinetic modeling of hydrogen abstractions involving sulfur radicals
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Genesys: kinetic model construction using chemo-informatics
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First principle-based simulation of ethane steam cracking
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis
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Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity
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A theoretical study of the thermodynamics and kinetics of small organosulfur compounds
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Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of Transition State Group Additivity (TSGA) database