Related papers: Experimental and ab initio studies of the novel pi…
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
We discuss diphoton semi(exclusive) production in ultraperipheral $PbPb$ collisions at energy of $\sqrt{s_{NN}}=$ 5.5 TeV (LHC). The nuclear calculations are based on equivalent photon approximation in the impact parameter space. The cross…
Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Dilepton production in In+In collisions at 158 AGeV is studied within the microscopic parton-hadron-string dynamics (PHSD) transport approach that incorporates explicit partonic degrees-of-freedom, dynamical hadronization as well as the…
Advances in high-precision dielectric spectroscopy has enabled access to non-linear susceptibilities of polar molecular liquids. The observed non-monotonic behavior has been claimed to provide strong support for theories of dynamic arrest…
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
Phospholipids are essential building blocks of biological membranes. Despite of vast amount of accurate experimental data the atomistic resolution structures sampled by the glycerol backbone and choline headgroup in phoshatidylcholine…
The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Recently, some new series of heteroleptic ruthenium-based dyes, the so-called RD dyes, were designed and synthesized showing better performances compared to the well-known homoleptic N719. In this work, using the density-functional theory…
We applied coherence analysis to molecular dynamics simulations of the plant protein crambin, a thionin storage protein found in Abyssinian cabbage. Coherence analysis was developed by engineers to identify linear interactions, without…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
Coordination chemistry relies on harnessing active metal sites within organic matrices. Polynuclear complexes - consisting of organic ligands binding to clusters of several metal atoms are of particular interest, owing to their…
\emph{Ab initio} calculations of the structure and electronic density of states (DOS) of the perfect core-shell $Ag_{27}Cu_{7}$ nanoalloy attest to its $D_{5h}$ symmetry and confirm that it has only 6 non-equivalent (2 $Cu$ and 4 $Ag$)…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The electrical properties of a set of seven-helix transmembrane proteins, whose space arrangement (3D structure) is known, are investigated by using regular arrays of the amino acids. These structures, specifically cubes, have topological…
Recently, the bond lengths of the molecular components of nucleic acids and of caffeine and related molecules were shown to be sums of the appropriate covalent radii of the adjacent atoms. Thus, each atom was shown to have its specific…
In the present work, we predict the existence of new types of hydrogenlike matter, including hydrogenlike atoms ($\pi^+e^-$, $K^+e^-$, $D^+e^-$), hydrogenlike molecular ions ($\pi^+\pi^+e^-$, $K^+K^+e^-$, $D^+D^+e^-$) and hydrogenlike…