ListarQuímica, Grao en por tema "Computational chemistry"
Mostrando ítems 1-3 de 3
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Acidity constants and red-ox potentials calculation of carborane derivatives using electronic structure calculations
(2018)[Abstract] Carboranes, clusters composed of boron, carbon and hydrogens, show unique physical and chemical properties having application on cancer treatments. Computational Chemistry, a tool to assist in solving chemical ... -
Electronic Structure and Thermodynamic and Kinetic Properties of Radical Cations of Alkenes
(2022)[Abstract] Alkenes and enol ethers are structures that are frequently found in many biomolecules. When sunlight interacts with them, a photoionization reaction can take place, producing radical cations, which can be harmful ... -
Reaccións Aza-Baylis-Hillman e de anulación de alenoatos con N-tosiliminocromanos
(2020)[Resumo]:O presente traballo tiña como obxectivo o estudo da reacción de cicloadición [3+2] formal de ésteres alénicos (alenoatos) con iminocromanos nas súas vertentes experimental e teórica. Sen embargo, debido á pandemia ...