相关论文: Experimental and ab initio studies of the novel pi…
A full three-dimensional model for the calculation of the electronic structure of semiconductor quantum dots (QD) and molecules (QDM) grown on high index surfaces and/or in the presence of an external magnetic field is presented. The strain…
The "trilobite" type of molecule, predicted in 2000 and observed experimentally in 2015, arises when a Rydberg electron exerts a weak attractive force on a neutral ground state atom. Such molecules have bond lengths exceeding 100 nm. The…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
N-Heteropolycyclic aromatic compounds are promising organic electron-transporting semiconductors for applications in field effect transistors. Here, we investigated the electronic properties of 1,3,8,10-tetraazaperopyrene derivatives…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
A new organic superconductor, possibly with formula $K_3$ p-terphenyl, has been discovered by Wang, Gao, Huang and Chen, reaching a very high $T_c$ of about 120~K. Besides a clear diamagnetic signal, most other details such as stoichiometry…
Sufficiently high densities in Bose-Einstein condensates provide favorable conditions for the production of ultralong-range polyatomic molecules consisting of one Rydberg atom and a number of neutral ground state atoms. The chemical binding…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
The structure of 1,3,5_triphenylbenzene C6H3(C6H5)3 at 473 K was investigated using the X-ray diffraction method. The measurements of scattered radiation intensity were performed in a wide range of wave vector. For the first time the…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
The formation of the four three-ring systems \ce{c-(CH2)_{3-k}(SiH2)_{k}}, ($k=0$: cyclopropane, $k=1$: silirane, $k=2$: disilirane, $k=3$: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and…
We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…
We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin…
The dilepton production from $pC$ and $pCu$ collisions at $T_{lab}=12$ GeV is calculated using the semi-classical BUU transport model, that includes the off-shell propagation of vector mesons nonperturbatively and calculates the width of…
We use computer simulations and scaling arguments to investigate statistical and structural properties of a semiflexible ribbon composed of isosceles triangles. We study two different models, one where the bending energy is calculated from…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…