Related papers: CH-{\pi} interaction-induced deep orbital deformat…
Since closed lines of {\it accidental} electronic degeneracies were demonstrated to be possible, even frequent, by Herring in 1937, no further developments arose for eight decades. The earliest report of such a nodal loop in a real material…
We develop a non-perturbative numerical method to study a single electron tunneling through an Aharonov-Bohm ring in the presence of bound, interacting electrons. Inelastic processes and spin-flip scattering are properly taken into account.…
The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
The aromatic molecule benzene is considered the essential building block for larger polycyclic aromatic hydrocarbons (PAHs) in space. Despite benzene's importance in the formation of PAHs, the formation mechanisms of interstellar benzene…
Benzene, with its sea of delocalized $\pi$-electrons in the valence orbitals, is identified as an example of a class of molecules that enable establishment of the correspondence between intense ion-induced and laser-light-induced fields in…
The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new…
We discuss the effect of the spin-orbit interaction on the band structure, wave functions and low temperature conductance of long quasi-one-dimensional electron systems patterned in two-dimensional electron gases (2DEG). Our model for these…
Meson-baryon interactions are the fundamental building blocks to study the structures of baryon resonances and meson properties in few-body nuclear systems. We review the recent progress in the investigation of the meson-baryon interaction…
It is shown that a non-magnetic metallic band in the presence of an antiferromagnetic background coupled only by the exchange interaction develops a superconducting instability similar to the one described by BCS theory plus additional…
We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimizations, electronic structures, and non-linear optical (NLO)…
This article studies the decoherence induced on a system of two qubits by local interactions with a spin chain with nontrivial internal dynamics (governed by an XY Hamiltonian). Special attention is payed to the transition between two…
We analyze the role of local geometry in the spin and orbital interaction in transition metal compounds with orbital degeneracy. We stress that the tendency observed for the most studied case (transition metals in O$_6$ octahedra with one…
By using long-range interacting polygons, we experimentally probe the coupling between particle shape and long-range interaction. For two typical space-filling polygons, square and triangle, we find two types of coupling modes that…
The structural inversion asymmetry-induced spin-orbit interaction of conduction band electrons in zinc-blende and wurtzite semiconductor structures is analysed allowing for a three-dimensional (3D) character of the external electric field…
We evaluate the contribution to the nucleon-nucleon interaction due to correlated $\pi\rho$ exchange in the $\pi$, $\omega$, and $A_1$/$H_1$ channels by means of dispersion-theoretic methods based on a realistic meson exchange model for the…
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
Biological membranes are dynamic surfaces whose shape and function are critically influenced by protein inclusions (PIs). While membrane deformations induced by PIs have been extensively studied in the small-deformation regime, a variety of…