Related papers: CH-{\pi} interaction-induced deep orbital deformat…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…
A simple prototypical model of aromatic pi-pi stacking system -- benzene sandwich dimer is investigated by ab initio calculations based on second-order Moller-Plesset perturbation theory (MP2) and Minnesota hybrid functional M06-2X.
We present a model calculation to reproduce the differential mass distribution for the $D^*\pi$ system in the reactions $B^- \to D^{*+} \pi^- \pi^-$ and $B^{+}\to D_s^+D^{*-}\pi^{+}$ analyzed by the LHCb Collaboration, which shows a…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
We develop a \pi-electron effective field theory (\pi-EFT) wherein the two-body Hamiltonian for a \pi-electron system is expressed in terms of three effective parameters: the \pi-orbital quadrupole moment, the on-site repulsion, and a…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Fundamental interactions are the basis of the most diverse phenomena in science that allow the dazzling of possible applications. In this work, we report a new interaction, which we call chemical-quantum-magnetic interaction. This…
Interesting magnetic properties and spin-exchange interactions along various possible pathways in half-integral spin quantum magnetic tetramer system: A$_{2}$PO$_{4}$OH (A = Co, Cu) are investigated. Interplay of structural distortion and…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…
Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…
Using the close relationship between the low--energy constants of chiral perturbation theory and the chiral invariant interactions of the vector meson resonances with the pseudoscalar mesons, we investigate the process $\rho^0 \ra \pi^+…
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large relative to other contributions at van der…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
We present an exact theoretical study of the effect of the spin-orbit (SO) interaction on the band structure and low temperature transport in long quasi-one-dimensional electron systems patterned in two-dimensional electron gases in zero…
Recently experiments have shown very significant spin activity in biological molecules such as DNA, proteins, oligopeptides and aminoacids. Such molecules have in common their chiral structure, time reversal symmetry and the absence of…
We show that the large, direct CP-violation parameter $A_{\pi\pi}=-C_{\pi\pi}$, reported by the BELLE collaboration in the decays Bbar^0(B^0) -> \pi^+\pi^-, implies an unusual situation in which the presence of a very large difference…