The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...

Chalcogen bonds are noncovalent interactions and increasingly coming into focus for the design of complex structures in research areas such as crystal engineering, molecular recognition catalysis. Conceptionally, chalcogen can be considered interaction between one σ-hole Lewis base center. Herein, we analyze bidentate chelating ligands having two nucleophilic centers with single a chalcogenazol...

We present a state-of-the-art computational study of the uranyl(vi) and uranyl(v) cation-cation interactions (dications) in aqueous solution. Reliable electronic structures of two interacting uranyl(vi) and uranyl(v) subunits as well as those of the uranyl(vi) and uranyl(v) clusters are presented for the first time. Our theoretical study elucidates the impact of cation-cation interactions on ch...

We investigate the radiative association of SiO + in collision a Si (3s 2 3p P u ) cation and an O(2s 2p 4 3 g atom using quantum mechanical method, including cross sections rate coefficients. consider 18 dipole-allowed processes . The results show that Π → A transition contributes most for at temperatures from 10 to 000 K. X Σ − transitions are also relatively significant high temperatures. to...

σ-Receptors are integral membrane proteins that have been implicated in a number of biological functions, many of which involve the modulation of ion channels. A wide range of synthetic ligands activate σ-receptors, but endogenous σ-receptor ligands have proven elusive. One endogenous ligand, dimethyltryptamine (DMT), has been shown to act as a σ-receptor agonist. Progesterone and other steroid...

[M(bpy)3]q+ cations (bpy = 2,2′-bipyridine) are archetypical coordination entities containing chelating bidentate N,N′-donor ligands. Each propeller-shaped cation is chiral, existing as a Δ or Λ enantiomer. The supramolecular chemistry of in the crystal dominated by cation-anion interactions and, to lesser extent, weaker non-covalent interactions. Analysis data for salts Cambridge Structural Da...

We introduce a one-dimensional (1D) XZ model with alternating σ i σ z i+1 and σ x i σ x i+1 interactions on even/odd bonds, interpolating between the Ising model and the quantum compass model. We present two ways of its exact solution by: (i) mapping to the quantum Ising models, and (ii) using fermions with spin 1/2. In certain cases the nearest neighbor pseudospin correlations change discontin...

Compact bases formed by motifs called irredundant and capable of generating all other motifs in a sequence have been proposed in recent years and successfully tested in tasks of biosequence analysis and classi cation. Given a sequence s of n characters drawn from an alphabet Σ, the problem of extracting such a base from s had been previously solved in time O(n2 log n log |Σ|) and O(|Σ|n2 log n ...