| Titre : |
Fragmentation : toward Accurate Calculations on Complex Molecular Systems |
| Type de document : |
texte imprimé |
| Auteurs : |
Mark S. Gordon, Auteur |
| Editeur : |
Chichester : John Wiley & Sons |
| Année de publication : |
2017 |
| Importance : |
XV-358 P. |
| Présentation : |
relie, couv. illus. en coul., graph, fig., tabl. |
| Format : |
24 cm |
| ISBN/ISSN/EAN : |
978-1-119-12924-0 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.10) Chimie quantique generale (structure electronique, transitions electroniques et liaison chimique)
|
| Mots-clés : |
Electronic structure atoms molecules and ions |
| Index. décimale : |
31.10 |
| Résumé : |
1 Explicitly Correlated Local Electron Correlation Methods . - 2 Density and Potential Functional Embedding: Theory and Practice. - 3 Modeling and Visualization for the Fragment Molecular Orbital Method with the Graphical User Interface FU, and Analyses of Protein–Ligand Binding. - 4 Molecules-in-Molecules Fragment-Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules. - 5 E?ective Fragment Molecular Orbital Method. - 6 E?ective Fragment Potential Method: Past, Present, and Future. - 7 Nucleation Using the E?ective Fragment Potential and Two-Level Parallelism. - 8 Five Years of Density Matrix Embedding Theory. - 9 Ab initio Ice, Dry Ice, and Liquid Water. - 10 A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States. - 11 MFCC-Based Fragmentation Methods for Biomolecules |
|
