Related papers: The MCAS Way
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
The spin-orbit interaction is a crucial element of many semiconductor spintronic technologies. Here we report the first experimental observation, by magneto-optical spectroscopy, of a remarkable consequence of the spin-orbit interaction for…
The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111) the molecules are neutral and the two lowest unoccupied molecular states are…
Mergoassociation of two ultracold atoms to form a weakly bound molecule can occur when two optical traps that each contain a single atom are merged. Molecule formation occurs at an avoided crossing between a molecular state and the lowest…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…
We illustrate how classical chaotic dynamics influences the quantum properties at mesoscopic scales. As a model case we study semiclassically coherent transport through ballistic mesoscopic systems within the Landauer formalism beyond the…
We examine particle entanglement, characterized by pseudo-spin squeezing, of spin-1 bosonic atoms with coupled ground states in a one-dimensional optical lattice. Both the superfluid and Mott-insulator phases are investigated separately for…
Photonic molecules can mimic interactions of atomic energy levels, offering new ways to manipulate cavity eigenstates. Current methods using evanescent coupling of multiple cavities face challenges in scalability, flexibility, and coupling…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
We study the role of particle geometry in the ordering of bilayers of bent-core particles using a simplified two-dimensional model. Particles are confined to two parallel one-dimensional layers and can adopt only two discrete orientations…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
We develop a general scheme for detecting spin correlations inside a two-component lattice gas of bosonic atoms, stimulated by the recent theoretical and experimental advances on analogous systems for a single component quantum gas. Within…
The tunneling conductances of a quantum point contact and a magnetized atom adsorbed on an insulating layer above a metallic substrate are obtained by considering the coherent transport of the entangled and nonentangled Kondo singlets, and…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
Hundreds of high-velocity atomic gas clouds exist above and below the Galactic Centre, with some containing a molecular component. However, the origin of these clouds in the Milky Way's wind is unclear. This paper presents new…
Four types of atomic-scale multipoles, electric, magnetic, magnetic toroidal, and electric toroidal multipoles, give a complete set to describe arbitrary degrees of freedom for coupled charge, spin, and orbital of electrons. We here present…
Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of chemical species. Among others, the Energy…
We introduce two partially overlapping classes of pathwise dualities between interacting particle systems that are based on commutative monoids (semigroups with a neutral element) and semirings, respectively. For interacting particle…