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4 papers · 2 filters
Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation
Mario Piris
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NO…
Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
Natalia E. Koval, Peter Koval, Fabiana Da Pieve +3
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biologic…
Metal-Organic Superlattices Induced by Long-Range Repulsive Interactions on a Metal Surface
Zechao Yang, Christian Lotze, Katharina J. Franke +1
Chains of Na atoms and dicyanovinyl-quinquethiophene (DCV5T-Me2) molecules with ionic bonds form a superlattice on Au(111). Through a detailed analysis of the interchain distances…
State-specific Enrichment of Chiral Conformers with Microwave Spectroscopy
Cristóbal Pérez, Amanda L. Steber, Anna Krin +1
An interesting class of molecules is that in which the molecules do not possess a stereogenic center but can become chiral due to their spatial arrangement. These molecules can be…