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Handbook of Electronic Structure Theory: Methods and Applications [Pehme köide]

Edited by (Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry, Gustave Eiffel University, Champs-sur-Marne, France), Edited by (Professor in Theoretical and Computational Chemistry, Scuola Normale Superiore, Federico II Uni)
  • Formaat: Paperback / softback, 760 pages, kõrgus x laius: 276x216 mm, kaal: 450 g
  • Ilmumisaeg: 06-Mar-2026
  • Kirjastus: Elsevier - Health Sciences Division
  • ISBN-10: 0443265968
  • ISBN-13: 9780443265969
Teised raamatud teemal:
Handbook of Electronic Structure Theory: Methods and ApplicationsSuurem pilt
  • Formaat: Paperback / softback, 760 pages, kõrgus x laius: 276x216 mm, kaal: 450 g
  • Ilmumisaeg: 06-Mar-2026
  • Kirjastus: Elsevier - Health Sciences Division
  • ISBN-10: 0443265968
  • ISBN-13: 9780443265969
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9780443265969.html
Märksõnad:
The Handbook of Electronic Structure Theory: Methods and Applications serves as a comprehensive and up-to-date guide for anyone seeking to understand electronic structure theory and its applications. Tailored for early career researchers and students, the book provides clear explanations of foundational concepts, advanced computational techniques, and the practical relevance of these methods in contemporary scientific problems. Its incremental and structured approach, combined with worked examples and downloadable data sets, helps readers build confidence and expertise, regardless of their background in theoretical chemistry, computational physics, or related fields. Overall, it’s an essential resource for students, researchers, and professionals working across disciplines.

In addition to its thorough coverage of core theories and computational strategies, the book stands out for its attention to modern challenges in electronic structure theory. It explores current developments, such as electronic excited states, the integration of machine learning, and applications in biomolecules, spectroscopy, and catalysis. Summary boxes and tutorial examples support learning, while the book’s relevance to industrial and environmental chemistry—including catalysis, energy harvesting, and green chemistry—makes it an invaluable reference.
1. Introduction

Part I: Theoretical background
2. Robust and efficient design of algorithms in quantum chemistry: the case
of Davidson's diagonalization
3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast
Time-Dependent Electronic and Nuclear Dynamics
4. Positively Charged Molecular Ions Electronic Structure Computations
5. Nonadiabatic molecular dynamics with classical trajectories
6. Summary of the state of the art of density functional theory
7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and
isotherms
8. Summary of the state of the art of post-HartreeFock methods
9. Greens function methods: theory and applications for ionization
potentials and electron affinities
10. The quest for high accuracy in quantum chemistry
11. From niche to necessity: local coupled cluster methods in modern chemical
research
12. Modeling reaction mechanisms involving metals in homogeneous reaction
conditions
13. Transition state theory: a (quasi)classical perspective
14. How to embrace the quantum topological atom
15. Symmetry-adapted perturbation theory
16. Introduction to the application of quantum computing in quantum
chemistry
17. Machine learning electronic structure methods

Part II: Applications and case studies
18. Electronic structure computations of molecular anions and applications
19. Constructing ab initio potential energy surfaces toward spectroscopic
accuracy for weakly-bonded complexes
20. Chemical bonds and non-covalent interactions: Topological
characterization and study of their evolution along a reaction path
21. van der Waals complexes: a computational dispersion challenging case
22. Multidimensional potential energy surfaces mapping for spectroscopy and
dynamics of weakly bound complexes
23. Quantum chemistry for astrochemists
24. Quantum-chemical approach to rotational spectroscopy
25. Computational vibrational spectroscopy
26. Exploring the unknown: automated methods for finding novel and unexpected
reaction pathways
27. Ultrafast electronic dynamics through real-time methods: from principles
to applications
28. Transition-state theory: a step further
29. Development and application of an automatic protocol for the
determination of rate constants using variable reaction coordinate
transition-state theory
30. Diabatization and construction of global diabatic potential energy
matrices for photodissociation and bimolecular collisions
31. The role of electronic structure methods in environmental chemistry: from
global warming to pollution mitigation
32. Interfaces, confined systems, and nanosystems
33. Processes in solution: a journey from models to application
34. Processes in the solid state
35. A hitchhiker guide to modeling homogeneous catalysis
36. Biomolecular force fields: advances in nonstandard amino acid and nucleic
acid development
37. Quantum mechanics/molecular mechanics simulations of proton transfer
processes in vesicular glutamate and D-galactonate transporters
Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies. Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.