First-principles calculations based on the density functional theory (DFT) with or without the addition of a Hubbard U correction, are performed on goethite in order to determine the iron and oxygen reduced partition function ratios (b-factors). The calculated iron phonon density of states (pDOS), force constant and b-factor are compared with reevaluated experimental b-factors obtained from Nuc...

For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS2 before after adsorption CO, CO2, N2, NO, NO2 O2, density functional theory (DFT) calculations are made. Calculation results reveal that with P As atoms can be substrate materials for NO gas sensors. However, subsequent CDD ELF calculations, it is found P-doped adsorbs in a chemical way, while As-doped physical w...

Background: Colorectal cancer (CRC) is currently the third leading cause for cancer-related mortality. Cancer stem cells have been implicated in colorectal tumor growth, but their specific role biology, including metastasis, still uncertain. Methods: Increased expression of L1CAM, CXCR4 and NODAL was identified section patients with CRC patients-derived-organoids (PDOs). The evaluated using qua...

Single-atom catalysts have attracted much interest recently because of their excellent stability, high catalytic activity, and remarkable atom efficiency. Inspired by the recent experimental discovery of a highly efficient single-atom catalyst Pd1/γ-Al2O3, we conducted a comprehensive DFT study on geometries, stabilities and CO oxidation catalytic activities of M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni)...

Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size...

Single-crystalline niobium oxide fluoride (Nb(3)O(7)F) hierarchical nanostructures are firstly prepared via a facile hydrothermal method without using any template or surfactant. The results of scanning electron microscopy and transmission electron microscopy showed that the hierarchical morphology of Nb(3)O(7)F could be effectively controlled by adjusting the reaction time. Ultraviolet-visible...

This work reviews the contributions of author to developments and applications Photoelectron Spectroscopy (PES) X-ray Absorption Fine Structure (XAFS) materials studies. Focusing on Angle resolved PES (ARPES) energy distribution is discussed for angle-resolved photoemission from valence bands single crystals. The important influence spectrometer angle acceptance results (XPS) investigated in de...

Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between central organic cation and Pb-X inorganic octahedral could provide better understanding of HOIPs. In this work, we used first-principles theoretical study to investigate effect different orientations formamidinium (FA...

in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...