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Daniela Trogolo

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Daniela Trogolo

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Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment

Quantum chemical studies of reactive species in water

Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study

Correction: Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water

Predicting aqueous speciation of environmentally relevant halogen oxidants: chloramines, bromamines, and bromochloramines