Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 29 Challenges and Advances in Computational Chemistry and Physics

Ewa Broclawik

Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 29 Challenges and Advances in Computational Chemistry and Physics
1. Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment 2. Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry, Lubomir Rulisek, Martin Srnec, Jakub Chalupsky 3. Approaching magnetic interactions in oligonuclear transition metal clusters...

Transition Metals in Coordination Environments...

2. Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry, Lubomir Rulisek, Martin Srnec, Jakub Chalupsky

3. Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group, V. Krewald, D. A. Pantazis

4. New strategies in modelling electronic structures and properties in actinides, Katharina Boguslawsk

5. X-ray probes of electronic structure in transition metal complexes, Katharina Boguslawsk

6. Electronic spectroscopy of cobalamins studied with density functional theory, Tadeusz Andruniów

7. Spin magnetic properties of transition metal complexes, Matthias Stein

8. Computational studies of transition-metal catalysis in biological and non-biological settings, Hajime Hirao

9. The role of non-covalent interactions in metal complexes, Mariusz Mitoraj

10. Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment, Piotr Romanczyk, Stefan Kurek

11. Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species, Jaroslaw Handzlik

12. Catalytic properties of TM in inorganic coordination environments, Witold Piskorz

13. Challenges in modeling metalloenzymes and their troubleshooting, Tomasz Borowski, Maciej Szaleniec

14. The quest for accurate theoretical models of metalloenzymes: an aid to experiment, Matthew G. Quesne and Sam P. de Visser

15. Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view, Tiziana Marino

16. Metal redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity, Balazs Pinter

17. Computational vs. experimental spectroscopy for transition-metals, Maja Gruden, Wesley R. Browne, Marcel Swart, Carole Duboc

18. The electronic determinants of spin crossover described by density functional theory, Kasper Kepp

19. Photodeactivation channels of transition metal complexes: a computational chemistry perspective, Daniel Escudero

Nº de Páginas:
Encadernação: Capa Dura / Hardback
Tema: Quantum & theoretical chemistry

Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 29 Challenges and Advances in Computational Chemistry and Physics

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Editora: Springer

Idiomas: Inglês

Data de lançamento: 27/03/2019

Peso: 0,0

Colecção: Quantum & theoretical chemistry

Série/Edição Limitada: 1st ed. 2019

EAN: 9783030117139

Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 29 Challenges and Advances in Computational Chemistry and Physics

Ewa Broclawik

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