| Titre : |
Electron Density : Concepts, Computation and DFT Applications |
| Type de document : |
texte imprimé |
| Auteurs : |
Pratim Kumar Chattaraj, Éditeur scientifique ; Debdutta Chakraborty, Éditeur scientifique |
| Editeur : |
Weinheim : WILEY-VCH |
| Année de publication : |
2024 |
| Importance : |
XXVI-582 P. |
| Présentation : |
Relie. Coul. en ill. coul., fig., graph. |
| Format : |
25 cm |
| ISBN/ISSN/EAN : |
978-1-394-21762-5 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.10) Chimie quantique generale (structure electronique, transitions electroniques et liaison chimique)
|
| Index. décimale : |
31.10 |
| Résumé : |
1 Levy–Perdew–Sahni Equation and the Kohn–Sham Inversion Problem. - 2 Electron Density, Density Functional Theory, and Chemical Concepts. - 3 Local and Nonlocal Descriptors of the Site and Bond Chemical Reactivity of Molecules. - 4 Relativistic Treatment of Many-Electron Systems Through DFT in CCG. - 5 Relativistic Reduced Density Matrices: Properties and Applications. - 6 Many-Body Multi-Configurational Calculation Using Coulomb Green’s Function. - 7 Excited State Electronic Structure – Effect of Environment. - 8 Electron Density in the Multiscale Treatment of Biomolecules. - 9 Subsystem Communications and Electron Correlation. - 10 Impacts of External Electric Fields on Aromaticity and Acidity for Benzoic Acid and Derivatives: Directionality, Additivity, and More. - 11 A Divergence and Rotational Component in Chemical Potential During Reactions. - 12 Deep Learning of Electron Density for Predicting Energies: The Case of Boron Clusters. - 13 Density-Based Description of Molecular Polarizability for Complex Systems. - 14 Conceptual Density Functional Theory-Based Study of Pure and TMs-Doped cdx (X = S, Se, Te; TMs = Cu, Ag, and Au) Nano Cluster for Water Splitting and Spintronic Applications. - 15 “Phylogenetic” Screening of External Potential Related Response Functions. - 16 On the Nature of Catastrophe Unfoldings Along the Diels–Alder Cycloaddition Pathway. - 17 Designing Principles for Ultrashort H···H Nonbonded Contacts and Ultralong C—C Bonds. - 18 Accurate Determination of Materials Properties: Role of Electron Density. - 19 A Conceptual DFT Analysis of Mechanochemical Processes. - 20 Molecular Electron Density and Electrostatic Potential and Their Applications. - 21 Origin and Nature of Pancake Bonding Interactions: A Density Functional Theory and Information-Theoretic Approach Study. - 22 Electron Spin Density and Magnetism in Organic Diradicals. - 23 Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density and DFT Study. - 24 DFT-Based Computational Approach for Structure and Design of Materials: The Unfinished Story. - 25 Structure, Stability and Bonding in Ligand Stabilized C 3 Species. - 26 The Role of Electronic Activity Toward the Analysis of Chemical Reactions. - 27 Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals. - 28 Density Functional Theory-Based Study on Some Natural Products. - |
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