Related papers: Characterization of agostic interactions in theory…
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular momentum is presented. It is shown how the long-range…
We propose an easy to use model to solve for interacting atoms in an optical lattice. This model allows for the whole range of weakly to strongly interacting atoms, and it includes the coupling between relative and center-of-mass motion via…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
A theoretical approach was developed for an exact numerical description of a pair of ultracold atoms interacting via a central potential that are trapped in a three-dimensional optical lattice. The coupling of center-of-mass and…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
Colloidal interactions in nematic liquid crystals can be described as interactions between elastic multipoles that depend on particle shape, topology, chirality, boundary conditions and induced topological defects. Here, we describe a…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
In two nearby atoms, the dipole-dipole interaction can couple transitions with orthogonal dipole moments. This orthogonal coupling accounts for a number of interesting effects, but strongly depends on the geometry of the setup. Here, we…
Ultra-cold RbCs molecules in high-lying vibrational levels of the a$^3\Sigma^+$ ground electronic state are confined in an optical trap. Inelastic collision rates of these molecules with both Rb and Cs atoms are determined for individual…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
The resonant interaction between two two-level atoms and m- electromagnetic modes in a cavity is considered. Entanglement dynamics between two atoms is examined. In particular we compare dynamical variations for different cavity modes as…
The Glasma is a gluonic state of matter which can be created in collisions of relativistic heavy ions and is a precursor to the quark-gluon plasma. The existence of this state is a prediction of the color glass condensate (CGC) effective…
Cold inelastic collisions between confined cesium (Cs) atoms and Cs$\_2$ molecules are investigated inside a CO$\_2$ laser dipole trap. Inelastic atom-molecule collisions can be observed and measured with a rate coefficient of $\sim 2.5…
Understanding the interaction between two bodies in a liquid metal is important for developing metals with high stiffness, strength, plasticity, and thermal stability. We conducted atomic force microscopy measurements in liquid Ga and…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Non-Hermitian systems having parity-time ($\mathcal {PT}$) symmetry can undergo a transition, spontaneously breaking the symmetry. Ultracold atomic gases provide an ideal platform to study interaction effects on the transition. We consider…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…