A Snapshot of Molecular Electronic Structure Theory and its Applications

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