Titre de série :	Advances in Inorganic Chemistry
Titre :	Vol.62 : Theoretical and computational inorganic chemistry
Type de document :	texte imprimé
Auteurs :	Eldik, Rudi van, Éditeur scientifique ; Jeremy Harvey, Éditeur scientifique
Editeur :	San Diego : Academic Press
Année de publication :	2010
Collection :	Advances in Inorganic Chemistry, ISSN 0898-8838 num. 62
Importance :	xi, 522 p.
Format :	24 cm
ISBN/ISSN/EAN :	978-0-12-380874-5
Langues :	Anglais (eng)
Note de contenu :	"* Molecular Mechanics for Transition Metal Centers: From coordination complexes to metalloproteins * Calculation of magnetic circular dichroism spectra with time-dependent density functional theory * Theoretical investigation of solvent effects and complex systems: toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry * Simulations of liquids and solutions based on quantum mechanical forces * Spin interactions in cluster chemistry * Inner- and outer-sphere hydrogenation mechanisms: a computational perspective * Computational studies on properties, formation, and complexation of m(ii)-porphyrins * Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective: reaction pathways, bonding, spectroscopy, and magnetic properties * Vibronic coupling in inorganic systems: photochemistry, conical intersections, and the Jahn–Teller and pseudo-Jahn–Teller effects * Elementary reactions in polynuclear ions and aqueous–mineral interfaces: a new geology * The aromatic amino acid hydroxylase mechanism: a perspective from computational chemistry."
Cote :	EXCLU (SdL)
Num_Inv :	2974

Advances in Inorganic Chemistry. Vol.62 : Theoretical and computational inorganic chemistry [texte imprimé] / Eldik, Rudi van, Éditeur scientifique ; Jeremy Harvey, Éditeur scientifique . - San Diego : Academic Press, 2010 . - xi, 522 p. ; 24 cm. - (Advances in Inorganic Chemistry, ISSN 0898-8838; 62) .
ISBN : 978-0-12-380874-5
Langues : Anglais (eng)

Note de contenu :	"* Molecular Mechanics for Transition Metal Centers: From coordination complexes to metalloproteins * Calculation of magnetic circular dichroism spectra with time-dependent density functional theory * Theoretical investigation of solvent effects and complex systems: toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry * Simulations of liquids and solutions based on quantum mechanical forces * Spin interactions in cluster chemistry * Inner- and outer-sphere hydrogenation mechanisms: a computational perspective * Computational studies on properties, formation, and complexation of m(ii)-porphyrins * Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective: reaction pathways, bonding, spectroscopy, and magnetic properties * Vibronic coupling in inorganic systems: photochemistry, conical intersections, and the Jahn–Teller and pseudo-Jahn–Teller effects * Elementary reactions in polynuclear ions and aqueous–mineral interfaces: a new geology * The aromatic amino acid hydroxylase mechanism: a perspective from computational chemistry."
Cote :	EXCLU (SdL)
Num_Inv :	2974