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Leonardo Bernasconi

Showing results (1-10 of 26) with videos related to

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The Journal of Physical Chemistry Letters|August 12, 2015
Chaotic Soliton Dynamics in Photoexcited trans-PolyacetyleneLeonardo Bernasconi
Physical Chemistry Chemical Physics : PCCP|February 14, 2019
Electronic structure and reactivity of Fe(iv)oxo species in metal-organic frameworksFernan Saiz, Leonardo Bernasconi
The Journal of Physical Chemistry. B|July 21, 2006
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solutionLeonardo Bernasconi, Michiel Sprik
Physical Chemistry Chemical Physics : PCCP|May 30, 2020
Density-functional theory models of Fe(iv)O reactivity in metal-organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchangeFernan Saiz, Leonardo Bernasconi
Journal of the American Chemical Society|May 3, 2013
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactionsLeonardo Bernasconi, Evert Jan Baerends
Inorganic Chemistry|December 17, 2008
Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational studyLeonardo Bernasconi, Evert Jan Baerends
Journal of the American Chemical Society|January 13, 2021
Ab Initio Molecular Dynamics Simulations of the S<sub>N</sub>1/S<sub>N</sub>2 Mechanistic Continuum in Glycosylation ReactionsYue Fu, Leonardo Bernasconi, Peng Liu
The Journal of Physical Chemistry. A|October 24, 2009
O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo speciesPaola Belanzoni, Leonardo Bernasconi, Evert Jan Baerends
The Journal of Physical Chemistry. B|June 15, 2006
Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dicationsLeonardo Bernasconi, Evert Jan Baerends, Michiel Sprik
Physical Chemistry Chemical Physics : PCCP|July 22, 2011
An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structureLeonardo Bernasconi, Paola Belanzoni, Evert Jan Baerends
Pageof 3

Showing results (1-10 of 26) with videos related to

Sort By:
Pageof 3
The Journal of Physical Chemistry Letters|August 12, 2015
Chaotic Soliton Dynamics in Photoexcited trans-PolyacetyleneLeonardo Bernasconi
Physical Chemistry Chemical Physics : PCCP|February 14, 2019
Electronic structure and reactivity of Fe(iv)oxo species in metal-organic frameworksFernan Saiz, Leonardo Bernasconi
The Journal of Physical Chemistry. B|July 21, 2006
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solutionLeonardo Bernasconi, Michiel Sprik
Physical Chemistry Chemical Physics : PCCP|May 30, 2020
Density-functional theory models of Fe(iv)O reactivity in metal-organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchangeFernan Saiz, Leonardo Bernasconi
Journal of the American Chemical Society|May 3, 2013
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactionsLeonardo Bernasconi, Evert Jan Baerends
Inorganic Chemistry|December 17, 2008
Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational studyLeonardo Bernasconi, Evert Jan Baerends
Journal of the American Chemical Society|January 13, 2021
Ab Initio Molecular Dynamics Simulations of the S<sub>N</sub>1/S<sub>N</sub>2 Mechanistic Continuum in Glycosylation ReactionsYue Fu, Leonardo Bernasconi, Peng Liu
The Journal of Physical Chemistry. A|October 24, 2009
O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo speciesPaola Belanzoni, Leonardo Bernasconi, Evert Jan Baerends
The Journal of Physical Chemistry. B|June 15, 2006
Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dicationsLeonardo Bernasconi, Evert Jan Baerends, Michiel Sprik
Physical Chemistry Chemical Physics : PCCP|July 22, 2011
An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structureLeonardo Bernasconi, Paola Belanzoni, Evert Jan Baerends
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