相关论文: Halogen Bonding in Nucleic Acid Complexes
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from…
Molecular recognition between two double stranded (ds) DNA with homologous sequences may not seem compatible with the B-DNA structure because the sequence information is hidden when it is used for joining the two strands. Nevertheless, it…
Properties of hypernuclei $_{\Lambda \Lambda}^5$H and $_{\Lambda \Lambda }^5$He are studied in a two-channel approach with explicit treatment of coupling of channels ^3\text{Z}+\Lambda+\Lambda and \alpha+\Xi. Diagonal \Lambda\Lambda and…
We report a new doorway mechanism for the dissociative electron attachment to genetic materials. The dipole-bound state of the nucleotide anion acts as the doorway for electron capture in the genetic material. The electron gets subsequently…
Suppose $G$ is a connected complex Lie group and $H$ is a closed complex subgroup such that $X := G/H$ is Kaehler and the codimension of the top non-vanishing homology group of $X$ with coefficients in $\mathbb Z_2$ is less than or equal to…
Experimental evidence exists that the $\Xi$-nucleus interaction is attractive. We search for $NN\Xi$ and $NNN\Xi$ bound systems on the basis of the AV8 $NN$ potential combined with either a phenomenological Nijmegen $\Xi N$ potential or a…
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational…
The interest in Ni-rich layered oxide positive electrode materials has been increasing due to its wide applicability particularly in electric vehicles as high capacity and high energy density electrode materials. However, the Ni-O bond…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
The analysis of the X-ray data for a sample of 51 LINER nuclei with available X-ray Chandra imaging is reported. Our aim was to investigate the physical mechanisms which power LINER nuclear activity. The use of multiwavelenght information…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
We report the synthesis of halogenated carbon atomic wires (halopolyynes) via pulsed laser ablation in liquid and their comprehensive Raman characterization. Using dichloromethane and dibromomethane-containing solutions, we produced…
Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
Experimental observations of anisotropic tightly bound excitons in black phosphorene, and correlated phenomena such as room temperature magnetically active edges in phosphorene nanoribbons (PNRs), sparked discussions on the controversial…
Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and a positron [Angew. Chem. Int. Ed. 57, 8859 (2018)]. In…
Codeposition of two molecular species [CuPc (donor) and PFP (acceptor)] on noble metal (111) surfaces leads to the self-assembly of an ordered mixed layer with maximized donor-acceptor contact area. The main driving force behind this…
Motivated by the recent experimental study on hydrogen storage in MXene multilayers [Nature Nanotechnol. 2021, 16, 331], for the first time we propose a workflow to computationally screen 23,857 compounds of MXene to explore the general…
In present work it is suggested the concept of continual multi-electrode system being realized on the elongated electrically conducting element immersed into electrolyte. Conjugation of such kind of system with the point-contact structure…
To test whether X-chromosome has unique genomic characteristics, X-chromosome and 22 autosomes were compared for RNA binding density. Nucleotide sequences on the chromosomes were divided into 50kb per segment that was recoded as a set of…