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Full 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.
Contents
1. Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO
Jun Yasui Jr.
2. A first step towards the development of exchange-correlation functionals from X-ray diffraction data
Alessandro Genoni
3. Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO)
Cahit Orek
4. Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril
Lafifi Ismahan, Merabet Noura, Imane Djellala, Madi Fatiha and Nouar Leila
5. Time dependent potential models for atomic spectroscopy in atmospheric plasmas
Antonio Sarsa
6. Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential
Kousik Samanta
7. Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization
James Emil Avery
8. A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems
Ali Bagci and Philip E. Hoggan
9. Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems
Demeter Tzeli
10. Adsorption and confinement of small molecules on carbon-based nanomaterials: accurate force field parameters, review and new insights
Andrea Lombardi, Noelia Faginas-Lago, Luca Mancini and Fernando Pirani
11. Quantum Monte Carlo method for metal catalysis: best practices to obtain chemically accurate activation barriers
Philip E. Hoggan and Ali Bagci
12. Digitalization of Free-Radical Polymerization
Elena Sheka
