Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water

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A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular structures generated by simulations in the NPT ensemble. The solute-solvent struct...

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Detalles Bibliográficos
Autor principal:	Caputo, María Cristina
Publicado:	2014
Materias:	Atoms Hydrogen peroxide Magnetic properties Molecules Monte Carlo methods Oxidation Oxygen Peroxides Quantum theory Solvents Computational level Hydrogen-bonded water molecules Indirect spin-spin coupling Radial distribution functions Solvent effects Super-molecular structures Symmetric distributions Theoretical study Hydrogen bonds hydrogen peroxide water chemistry magnetism Monte Carlo method quantum theory Hydrogen Peroxide Magnetic Phenomena Monte Carlo Method Quantum Theory Water
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n32_p6239_Caputo http://hdl.handle.net/20.500.12110/paper_10895639_v118_n32_p6239_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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