Related papers: CH-{\pi} interaction-induced deep orbital deformat…
In this letter we propose a method to realize a kind of spin-orbit coupling in ultracold Bose and Fermi gases whose format and strength depend on density of atoms. Our method combines two-photon Raman transition and periodical modulation of…
The concept of $\pi$ backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a non-transition metal 18-electron carbonyl complex…
Finite fermion systems are known to exhibit shell structure in the weakly-interacting regime, as well known from atoms, nuclei, metallic clusters or even quantum dots in two dimensions. All these systems have in common that the particle…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
The structure of the second 0^+ state of ^{10}Be is investigated using a microscopic $\alpha+\alpha+n+n$ model based on the molecular-orbit (MO) model. The second 0^+ state, which has dominantly the (1/2^+)^2 configuration, is shown to have…
The ethynyl radical cation, CCH$^+$ ($^3\Pi$), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the presence of a low-lying $^3\Sigma^-$ state, which induces…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self-assembly is particularly amenable to modeling and measuring…
In this work, we discuss the nature of Dzyaloshinskii-Moriya interaction (DMI) in transition metal heterostructures. We first derive the expression of DMI in the small spatial gradient limit using Keldysh formalism. This derivation provides…
A peculiar manifestation of orbital angular momentum is proposed for a zeolite-templated carbon system, C36H9. The structure, being a network of nanoflakes in the shape of a "pinwheel", lacks inversion symmetry. While the unit cell is…
In their Letter (Phys. Rev. Lett. 83, 5118 (1999)), den Brink, Khaliullin, and Khomskii proposed theoretically that the one-dimensional ferromagnetic zigzag chains in CE phase in half-doped manganites play an essential role in forming the…
Small organic molecules are thought to provide building blocks for the formation of complex interstellar polycyclic aromatic hydrocarbons (PAHs). However, the underlying chemical mechanisms remain unclear, particularly concerning the role…
We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying $\pi$ magnetism. Our prototype structures include both benzenoid ([$n$]triangulenes and a…
For high bunch intensities the long-range beam-beam interactions are strong enough to provoke effects on the orbit. As a consequence the closed orbit changes. The closed orbit of an unperturbed machine with respect to a machine where the…
We present the study of the linear conductance vs.\ applied gate voltage for an interacting six site ring structure, which is threaded by a flux of $\pi$ and coupled to a left and a right lead. This ring structure is designed to have a…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
The phases of terms of amplitude that arise from the $\pi\pi$ interaction are obtained by using a simple realistic model of $\pi\pi$ interaction via virtual $\rho$-meson, instead of the ChPT. It is shown that the standard ChPT approach…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…
We consider the quantum dynamics of two spin-1/2 systems, each coupled to a bath of oscillators, so that a bath-mediated coupling is generated between the spins. We find that the interactions destroys any coherent motion of the 2 spins,…
Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\pi} interaction has been found between the 2e…