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N-alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines
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Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides
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DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites
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Ab initio study of free-radical polymerizations: Cost-effective methods to determine the reaction rates
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Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols
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Modeling elementary reactions in coke formation from first principles
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Calculations of hydrocarbon bond dissociation energies in a computationally efficient way
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Modeling elementary reactions in coke formation from first principles
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- Journal Article
- A1
- open access
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
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Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites