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- Journal Article
- A2
- open access
Towards the understanding of halogenation in peptide hydrogels : a quantum chemical approach
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Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions
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Formation of fluorinated amido esters through unexpected C3-C4 bond fission in 4-trifluoromethyl-3-oxo-β-lactams
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Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines
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- Journal Article
- A1
- open access
Reactivity of 3-oxo-β-lactams with respect to primary amines : an experimental and computational approach
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Noncovalent interactions of bovine α-lactalbumin with green tea polyphenol, epigalocatechin-3-gallate
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In silico olefin metathesis with Ru-based catalysts containing N-heterocyclic carbenes bearing C-60 fullerenes
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PPV polymerization through the Gilch route: diradical character of monomers
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Formation of imidazolidine-benzothiazole-copper(II) complexes via a copper-mediated room-temperature C-H activation of imidazolidinecarbothioamides
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A perception of ferro- and antiferromagnetic interactions in a two dimensional Ni(II) heterochiral coordination polymer showing unusual CO2 uptake behavior
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid
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Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts
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- Journal Article
- A1
- open access
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
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Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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Competitive reactions of organophosphorus radicals on coke surfaces
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- Journal Article
- A1
- open access
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions
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- Journal Article
- A1
- open access
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures