相关论文: Halogen Bonding in Nucleic Acid Complexes
The interpretation of the emergent collective behaviour of atomic nuclei in terms of deformed intrinsic shapes [1] is at the heart of our understanding of the rich phenomenology of their structure, ranging from nuclear energy to…
A reduced protein model with five to six atoms per amino acid and five amino acid types is developed and tested on a three-helix-bundle protein, a 46-amino acid fragment from staphylococcal protein A. The model does not rely on the widely…
In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…
We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations and the passivation of the…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
Inspired by the complex influence of the globular crosslinking proteins on the formation of biofilament bundles in living organisms, we study and analyze a theoretical model for the structure and thermodynamics of bundles of helical…
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the…
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J.…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…
The nuclei below lead but with more than 126 neutrons are crucial to an understanding of the astrophysical $r$-process in producing nuclei heavier than $A\sim190$. Despite their importance, the structure and properties of these nuclei…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
The X(3872) seems to be a loosely-bound hadronic molecule whose constituents are two charm mesons. A novel feature of this molecule is that the mass difference of the constituents is close to the mass of a lighter meson that can be…
The determination of a 'folding core' can help to provide insight into the structure, flexibility, mobility and dynamics, and hence, ultimately, function of a protein - a central concern of structural biology. Changes in the folding core…
Changes in the medium of biological cell nucleus under ion beam action is considered as a possible cause of cell functioning disruption in the living body. As the most long-lived molecular product appeared in the cell after the passage of…
Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to…