A Snapshot of Molecular Electronic Structure Theory and its Applications
Elsevier (Publisher)
Published on 23. September 2025
312 pages
978-0-443-41583-8 (ISBN)
Description
A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.
- Provides the authority and expertise of leading contributors from an international board of authors
- Presents the latest release in the Advances in Quantum Chemistry series
- Updated release includes the latest information on this timely topic
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Philip E. Hoggan | Cecilia Coletti
A Snapshot of Molecular Electronic Structure Theory and its Applications: Volume 92
Book
09/2025
Academic Press
€219.50
Shipment within 15-20 days
Persons
Content
1. Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STOJun Yasui Jr.2. A first step towards the development of exchange-correlation functionals from X-ray diffraction dataAlessandro Genoni3. Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO)Cahit Orek4. Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)urilLafifi Ismahan, Merabet Noura, Imane Djellala, Madi Fatiha and Nouar Leila5. Time dependent potential models for atomic spectroscopy in atmospheric plasmasAntonio Sarsa6. Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potentialKousik Samanta7. Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry OptimizationJames Emil Avery8. A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systemsAli Bagci and Philip E. Hoggan9. Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear SystemsDemeter Tzeli10. Adsorption and confinement of small molecules on carbon-based nanomaterials: accurate force field parameters, review and new insightsAndrea Lombardi, Noelia Faginas-Lago, Luca Mancini and Fernando Pirani11. Quantum Monte Carlo method for metal catalysis: best practices to obtain chemically accurate activation barriersPhilip E. Hoggan and Ali Bagci12. Digitalization of Free-Radical PolymerizationElena Sheka
