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

Mostrar todas las versiones(2)

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Caputo, M.C., Provasi, P.F., Benitez, L., Georg, H.C., Canuto, S., Coutinho, K.
Formato:	JOUR
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:	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

Ejemplares similares

Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
por: Caputo, María Cristina
Publicado: (2014)

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study
por: Pagola, Gabriel Ignacio, et al.
Publicado: (2012)

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study
por: Kjær, H., et al.

Atomic partition of the optical rotatory power of methylhydroperoxide
por: Ferraro, Marta Beatriz
Publicado: (2008)

Atomic partition of the optical rotatory power of methylhydroperoxide
por: Sánchez, M., et al.
Publicado: (2008)

Atomic partition of the optical rotatory power of methylhydroperoxide
por: Sánchez, M., et al.

Atomic partition of the optical rotatory power of methylhydroperoxide
por: Sánchez, M., et al.
Publicado: (2008)

Carbon-coated functionalized magnetic nanoparticles for biomedical applications
por: Arana, Mercedes, et al.
Publicado: (2022)

NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method
por: Gester, R.M., et al.

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
por: Ferraro, Marta Beatriz
Publicado: (2014)

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
por: Sánchez, M., et al.

CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
por: Giribet, C.G., et al.

CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
por: Giribet, Claudia Gloria, et al.
Publicado: (2008)

NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method
Publicado: (2009)

Specific methionine oxidation of cytochrome c in complexes with zwitterionic lipids by hydrogen peroxide: potential implications for apoptosis
por: Capdevila, Daiana Andrea, et al.
Publicado: (2014)

Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
por: Caputo, M.C., et al.

The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step
por: Zeida, A., et al.

The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step
Publicado: (2014)

Quantum Monte Carlo origins, development, applications /
Publicado: (2006)

Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain
por: Petruk, Ariel Alcides
Publicado: (2010)

Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain
por: Di Lella, S., et al.

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
por: Provasi, P.F., et al.

Oxidation states of Fe in LaNi₁₋ₓ Feₓ O₃
por: Goeta, Andrés Eduardo, et al.
Publicado: (1994)

CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
por: Giribet, C.G., et al.

Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
Publicado: (2018)

Comparative studies of hybrid functional materials based on different carbon structures decorated with nano-magnetite. Suitable application as platforms for enzyme-free electrochemical sensing of hydrogen peroxide
por: Venosta, Lisandro Francisco, et al.
Publicado: (2024)

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
por: Ferraro, Marta Beatriz
Publicado: (2014)

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
por: Sánchez, M., et al.

Classical molecular-dynamics simulation of the hydroxyl radical in water
Publicado: (2005)

Classical molecular-dynamics simulation of the hydroxyl radical in water
por: Campo, M.G., et al.
Publicado: (2005)

Classical molecular-dynamics simulation of the hydroxyl radical in water
por: Campo, M.G., et al.

Classical molecular-dynamics simulation of the hydroxyl radical in water
por: Campo, M.G., et al.
Publicado: (2005)

CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
por: Giribet, Claudia Gloria, et al.
Publicado: (2012)

Hydrogen bonding a theoretical perspective /
por: Scheiner, Steve
Publicado: (1997)

New bimetallic porphyrin film: An electrocatalytic transducer for hydrogen peroxide reduction, applicable to first-generation oxidase-based biosensors
por: Vago, J.M., et al.

Monte Carlo methods in quantum problems /
Publicado: (1984)

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
Publicado: (2012)

CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
por: Giribet, C.G., et al.

New bimetallic porphyrin film: An electrocatalytic transducer for hydrogen peroxide reduction, applicable to first-generation oxidase-based biosensors
Publicado: (2003)

Fluorescence enhancement of a fluorescein derivative upon adsorption on cellulose
por: López, Sergio Gabriel, et al.
Publicado: (2014)