Computational modelling of molecular nanomagnets:
This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several ou...
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Cham, Switzerland
Springer
[2023]
|
| Schriftenreihe: | Challenges and advances in computational chemistry and physics
volume 34 |
| Schlagworte: | |
| Zusammenfassung: | This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling.Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com |
| Beschreibung: | Ab initio investigation of anisotropic magnetism and magnetization blocking in metal complexes.- Analytical derivations for the description of magnetic anisotropy in transition metal complexes.- Calculations of Magnetic Exchange in Multinuclear Compounds.- Exact diagonalization techniques for quantum spin systems.- Modeling magnetic properties of actinide complexes.- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights.- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here?.- Molecular Magnets on Surfaces: in silico recipes for a successful marriage.- Theoretical Approaches for Electron Transport through Magnetic Molecules |
| Beschreibung: | xii, 499 Seiten Illustrationen, Diagramme 1021 grams |
| ISBN: | 9783031310379 |
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| 520 | |a This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling.Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com | ||
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| isbn | 9783031310379 |
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| series2 | Challenges and advances in computational chemistry and physics |
| spelling | Computational modelling of molecular nanomagnets Gopalan Rajaraman, editor Cham, Switzerland Springer [2023] xii, 499 Seiten Illustrationen, Diagramme 1021 grams txt rdacontent n rdamedia nc rdacarrier Challenges and advances in computational chemistry and physics volume 34 Ab initio investigation of anisotropic magnetism and magnetization blocking in metal complexes.- Analytical derivations for the description of magnetic anisotropy in transition metal complexes.- Calculations of Magnetic Exchange in Multinuclear Compounds.- Exact diagonalization techniques for quantum spin systems.- Modeling magnetic properties of actinide complexes.- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights.- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here?.- Molecular Magnets on Surfaces: in silico recipes for a successful marriage.- Theoretical Approaches for Electron Transport through Magnetic Molecules This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling.Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com Magnetic Materials Chemistry—Data processing Quantum physics Computer simulation Coordination compounds Hardcover, Softcover / Chemie/Anorganische Chemie (DE-588)4143413-4 Aufsatzsammlung gnd-content Rajaraman, Gopalan edt Erscheint auch als Online-Ausgabe 978-3-031-31038-6 |
| spellingShingle | Computational modelling of molecular nanomagnets Magnetic Materials Chemistry—Data processing Quantum physics Computer simulation Coordination compounds |
| subject_GND | (DE-588)4143413-4 |
| title | Computational modelling of molecular nanomagnets |
| title_auth | Computational modelling of molecular nanomagnets |
| title_exact_search | Computational modelling of molecular nanomagnets |
| title_exact_search_txtP | Computational modelling of molecular nanomagnets |
| title_full | Computational modelling of molecular nanomagnets Gopalan Rajaraman, editor |
| title_fullStr | Computational modelling of molecular nanomagnets Gopalan Rajaraman, editor |
| title_full_unstemmed | Computational modelling of molecular nanomagnets Gopalan Rajaraman, editor |
| title_short | Computational modelling of molecular nanomagnets |
| title_sort | computational modelling of molecular nanomagnets |
| topic | Magnetic Materials Chemistry—Data processing Quantum physics Computer simulation Coordination compounds |
| topic_facet | Magnetic Materials Chemistry—Data processing Quantum physics Computer simulation Coordination compounds Aufsatzsammlung |
| work_keys_str_mv | AT rajaramangopalan computationalmodellingofmolecularnanomagnets |