相关论文: Halogen Bonding in Nucleic Acid Complexes
Employing the one-dimensional single-band extended Peierls-Hubbard model, we investigate optical conductivity for solitonic excitations in halogen-bridged binuclear metal (MMX) complexes. Photoinduced soliton absorption spectra for MMX…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
Using state-of-the-art many-body calculations based on the `GW plus cumulant' approach, we show that electron-plasmon interactions lead to the emergence of plasmonic polaron bands in the band structures of common semiconductors. Using…
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on these systems, we…
$\alpha$-clustering study since the pioneering discovery of $^{12}$C+$^{12}$C molecular resonances half a century ago. Our knowledge on physics of nuclear molecules has increased considerably and nuclear clustering remains one of the most…
The interpretation by the author in recent years of bond lengths as sums of the relevant atomic or ionic radii has been extended here to the bonds in the skeletal structures of adenine, guanine, thymine, cytosine, uracil, ribose,…
The diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification. However, the underlying separation mechanism facilitated by…
The YBa2Cu3O8-x and NaxWO3 superconductors are treated not as an ionic compounds but rather as an arrays of atoms featuring both covalent and metallic bonding. We accept as particle radii the positions of the principal maxima in the radial…
We present the synthesis and characterization of (15-crown-5)BiI$_3$ (1) and (15-crown-5)BiI$_3$*0.5TIE (2), a halogen bonded adduct with tetraiodoethylene (TIE), a typical halogen bond donor. Our results show that crown ether complexes of…
Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In…
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is exhaustively analyzed throughout various examples that put…
During the past years we have investigated the complexation between nanocolloids and oppositely charged polymers. The nanocolloids examined were ionic surfactant micelles and inorganic oxide nanoparticles. For the polymers, we used…
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
Tungsten oxide-organic layered hybrid materials have been studied by infrared and Raman spectroscopy, and demonstrate a difference in bonding nature as the length of the interlayer organic `spacer' molecule is increased.…
The anisotropic feature of charge transfer reactions in realistic proteins cannot be ignored, due to the highly complex chemical structure of bio-molecules. In this work, we have performed the first large-scale quantitative assessment of…
The tight-binding model is closely associated with the modified random-phase approximation to thoroughly explore the electron-electron interactions in trilayer AB-stacked graphene. The intralayer and interlayer atomic/Coulomb interactions…