相关论文: Halogen Bonding in Nucleic Acid Complexes

The superconducting pairing of electrons in doped graphene due to in-plane and out-of-plane phonons is considered. It is shown that the structure of the order parameter in the valley space substantially affects conditions of the pairing.…

We study the thermodynamic behavior of a model protein with 54 amino acids that is designed to form a three-helix bundle in its native state. The model contains three types of amino acids and five to six atoms per amino acid, and has the…

Molecular devices, as future electronics, seek low-resistivity contacts for the energy saving. At the same time, the contacts should intensify desired properties of tailored electronic elements. In this work, we focus our attention on two…

Traditional MXenes with intriguing mechanical and electronic properties, together with the fertilities of elemental compositions and chemical decorations have aroused much attentions. However, the semiconducting traits with direc band gap…

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…

Biological molecules can form hydrogen bonds between nearby residues, leading to helical secondary structures. The associated reduction of configurational entropy leads to a temperature dependence of this effect: the "helix-coil…

We model the electron clouds of nucleic acids in DNA as a chain of coupled quantum harmonic oscillators with dipole-dipole interaction between nearest neighbours resulting in a van der Waals type bonding. Crucial parameters in our model are…

We investigate the electronic band structure of modulation-doped GaAs/AlGaAs core-shell nanowires for both n- and p-doping. We developed an 8-band Burt-Foreman k.p Hamiltonian approach to describe coupled conduction and valence bands in…

The correlations of primary and secondary structures were analyzed using proteins with known structure from Protein Data Bank. The correlation values of amino acid type and the eight secondary structure types at distant position were…

Saturation of the nuclear binding energy is one of the most important properties of atomic nuclei. We derive the saturation in holographic QCD, by building a shell-model-like mean-field nuclear potential from the nuclear density profile…

Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…

The chemical stability of nonfullerene acceptor (NFA) is the Achilles' heel of the research on state-of-the-art organic solar cells (OSC). The fragility of the NFA is essentially due to the weak bond that links the central donor core of the…

Despite the variety of protein sizes, shapes, and backbone configurations found in nature, the design of novel protein folds remains an open problem. Within simple lattice models it has been shown that all structures are not equally…

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…

We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…

Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…

The three dimensional structure of a protein is an outcome of the interactions of its constituent amino acids in 3D space. Considering the amino acids as nodes and the interactions among them as edges we have constructed and analyzed…

Ferromagnetic contacts are widely used to inject spin polarized currents into non-magnetic materials such as semiconductors or 2-dimensional materials like graphene. In these systems, oxidation of the ferromagnetic materials poses an…

First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N-…

Time-resolved X-ray absorption can reveal the dynamical screening of the local Coulomb interaction in strongly correlated photo-excited materials. Here, we focus on the theoretical prediction of X-ray absorption in the presence of dynamical…