Conceptual Density Functional Theory. Vol 1 : Towards a New Chemical Reactivity Theory [texte imprimé] /
Shubin Liu, Auteur . -
Weinheim : WILEY-VCH, 2022 . - XIX-347 P. : Relie, couv. illus. en coul : Graph., ill. ; 24 cm.
ISBN : 978-3-527-35119-0
Langues : Anglais (
eng)
| Catégories : |
(31.20) Methodes semi-empiriques et ab-initio
|
| Mots-clés : |
Density functional theory Chemical reactions |
| Index. décimale : |
31.20 |
| Résumé : |
1 Historic overview. - 2 Basic functions. - 3 Basic Formalism . 4 Basic principles. - 5 Conceptual DFT and excited states. - 6 Chemical response functions in (Quasi-)Degenerate states. - 7 Spin-polarized CDFT. - 8 Finite temperature Conceptual Density Functional theory. - 9 Chemical reactivity in time-dependent simulations. - 10 Selectivity : an electron density perspective. - 11 Charge transfert models in conceptual DFT. - 12 Reaction electronix flux. - 13 Mechanical force. - 14 The hard / soft acid / base rule : a perspective from conceptual density-functional theory. - 15 Information-theoretic approach. - 16 The linear response function. - 17 Valence state concepts and implications for CDFT |
Conceptual Density Functional Theory. Vol 2 (2022)
