相关论文: Experimental and ab initio studies of the novel pi…

We study the interesting problem of interaction and identification of the hadronic molecules which seem to be deuteron-like structure. In particular, we propose a binding mechanism in which One Boson Exchange Potential plus Yukawa…

The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA…

Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potential probe of nitrogen abundance. Spectroscopic NH monitoring…

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one-dimension. We employ the projector quantum Monte Carlo method to obtain…

There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…

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.…

We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K,…

Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…

Temperature-responsive polymeric micelles have great potential in drug delivery, enhancing therapeutic efficacy while minimizing systemic toxicity. This study investigates the self-assembly of poly(ethylene…

The $^{12}$C$(\gamma,ppn)$ reaction has been measured for E$_{\gamma}$=150-800 MeV in the first study of this reaction in a target heavier than $^3$He. The experimental data are compared to a microscopic many body calculation. The model,…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

This research delves into the synthesis and characterization of novel liquid crystal compounds derived from benzo[b]Ithiophene cores, focusing on their potential applications in microwave technology. Two synthetic strategies were developed…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

Polypeptide-based diblock copolymers forming either well-defined self-assembled micelles or vesicles after direct dissolution in water or in dichloromethane, have been studied combining light and neutron scattering with electron microscopy…

We have performed classical molecular dynamics simulations of 3 keV Ar + $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{m}$ collisions where $(n,m)=(3,2), (1,4), (9,4)$ and $(2,11)$. The simulated mass spectra of covalently bound…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…

In nature the three-dimensional structure of a protein is encoded in the corresponding gene. In this paper we describe a new method for encoding the three-dimensional structure of a protein into a binary sequence. The feature of the method…