Titre :	Conceptual Density Functional Theory. Vol 2 : Towards a New Chemical Reactivity Theory
Type de document :	texte imprimé
Auteurs :	Shubin Liu, Auteur
Editeur :	Weinheim : WILEY-VCH
Année de publication :	2022
Importance :	XV-349-674 P.
Présentation :	Relie, couv. illus. en coul : Fig., Graph.
Format :	24 cm
ISBN/ISSN/EAN :	978-3-527-35120-6
Langues :	Anglais (eng)
Catégories :	(31.20) Methodes semi-empiriques et ab-initio
Mots-clés :	Density Functional Theory
Index. décimale :	31.20
Résumé :	18 Chemical information. - 19 Molecular face. - 20 Bridging conceptual density functional functional and valence bond theories. - 21 A conceptual density functional theoretic view of chemical binding. - 22 Molecular acidity, PCET and metal specificity. - 23 On the mechanism of chemical reactions. - 24 Applications of reactivity indices in the study of polar Diels-Alder reactions. - 25 Interaction locality in molecular crystals - 26 A conceptual DFT Approach toward analyzing hydrogen. - 27 The Fukui function in extended systems : theory and applications. - 28 Fermi softness : a local perspective on surface activity. - 29 ABEEM Polarizable force field. - 30 Charge transfert and polarizatino in force field. - 31 Realization of conceptual density functional theory and information-theoretic approach in multiwfn program. - 32 Chemtools : gain chemical insight from quantum chemistry calculations

Conceptual Density Functional Theory. Vol 2 : Towards a New Chemical Reactivity Theory [texte imprimé] / Shubin Liu, Auteur . - Weinheim : WILEY-VCH, 2022 . - XV-349-674 P. : Relie, couv. illus. en coul : Fig., Graph. ; 24 cm.
ISBN : 978-3-527-35120-6
Langues : Anglais (eng)

Catégories :	(31.20) Methodes semi-empiriques et ab-initio
Mots-clés :	Density Functional Theory
Index. décimale :	31.20
Résumé :	18 Chemical information. - 19 Molecular face. - 20 Bridging conceptual density functional functional and valence bond theories. - 21 A conceptual density functional theoretic view of chemical binding. - 22 Molecular acidity, PCET and metal specificity. - 23 On the mechanism of chemical reactions. - 24 Applications of reactivity indices in the study of polar Diels-Alder reactions. - 25 Interaction locality in molecular crystals - 26 A conceptual DFT Approach toward analyzing hydrogen. - 27 The Fukui function in extended systems : theory and applications. - 28 Fermi softness : a local perspective on surface activity. - 29 ABEEM Polarizable force field. - 30 Charge transfert and polarizatino in force field. - 31 Realization of conceptual density functional theory and information-theoretic approach in multiwfn program. - 32 Chemtools : gain chemical insight from quantum chemistry calculations