Showing papers in "Chemical Physics in 2020"

TL;DR: Zinc oxide nanoparticles (ZnO-NPs) were synthesized using the traditional hydrothermal method and its characterization as well as adsorption performance of heavy metal ions were studied.

TL;DR: In this article, the electronic, optical and structural properties of two-dimensional MoSe2/PtS2 van der Waals (vdW) heterostructures using the density functional theory method were systematically examined.

TL;DR: In this paper, the structural, electronic, interfacial and optical performances of the two-dimensional van der Waals (vdW) heterostructure formed by ZnO and GaN are addressed.

TL;DR: In this article, the authors investigated the electronic and optical properties of monolayer GeSe and the possibility of enhancing the photocatalytic activities for the water splitting through strain engineering using first-principles calculations.

TL;DR: In this article, the authors theoretically analyzed the effect of adiabatic reactions occurring via the ground electronic state with a saddle point located between reactants and products, and showed that for cavities with a relatively large number of reactants, the scales of corresponding corrections of the preexponential factor and activation energy are nearly negligible.

TL;DR: In this article, the synthesis, characterization and electronic structure calculations on lead-free Bi-based mixed-halide double perovskites of Cs2AgBiClxBr6−x stoichiometry were reported.

TL;DR: In this paper, a simple and flexible nanogenerator based on ZnO nanosheet networks is reported, which produces open circuit voltage above 100mV for a single device and 400mV with four devices connected in series.

TL;DR: A facile gas-templating method was developed to realize the synchronous nano-structuring and S-doping of g-C3N4 in one step as mentioned in this paper.

TL;DR: The new model with optimized hyperparameters successfully boosts the prediction accuracy by over 12%.

TL;DR: In this article, the authors investigated the electronic features and structural firmness of θ-phosphorene nanosheet (TPNS) based on density functional theory, and concluded that the semiconducting nature of TPNS with an energy band gap of 1.326 eV supports its use as a base substrate to adsorb toxic blood agents, such as HCN and ClCN.

TL;DR: In this paper, the ground state geometry for the synthesized compound was predicted using density functional theory (DFT) and theoretically predicted structural parameters were found to be in close agreement with the experimentally determined.

TL;DR: In this article, the Schrodinger equation was solved for the potential models and analytical expressions for energy eigenvalues were obtained using the energy spectra, partition function and thermodynamic properties of N2 and CO were calculated.

TL;DR: In this article, the effect of quantum correction on the vibrational partition function was calculated by using improved Rosen-Morse potential for Cs 2 molecules and the related thermodynamics properties, i.e. vibrational mean energy, vibrational specific heat and vibrational free energy, were derived.

TL;DR: In this paper, manganese ferrite/graphene oxide (MnFe2O4/GO) nanocomposites were fabricated by in situ method and used as an adsorbent for the removal of nickel ions (Ni2+), methylene blue (MB) from water.

TL;DR: In this paper, the structural, optical and electronic properties of CuO and Zn doped CuO were investigated and compared with experimental results using density functional theory based first principles.

TL;DR: In this paper, the binding characteristics of BSA with perindopril, a third-generation angiotensin-converting enzyme inhibitor, were investigated using various spectroscopic approaches combined with molecular simulation including molecular docking and density functional theory calculation.

TL;DR: In this paper, the minimum reflection loss (RL) of −16.2 dB at the thickness of 2.5mm with an absorption bandwidth of 1.64 GHz was achieved for SiC@graphene.

TL;DR: WO3 micro/nanostructures were synthesized by a facile paper-assisted calcination method, which combined the merits of wet chemical and thermal decomposition as discussed by the authors.

TL;DR: UiO-66 as discussed by the authors is a metal-organic framework with remarkable advantages of high specific surface area, tunable pore structure, species diversity and superior stability causing it to be a good adsorbent for methylene blue removal.

TL;DR: In this article, the authors simulate the dynamics of a qubit-oscillator system obeying the Landau-Zener (LZ) model, by employing the nonlinear autoregressive neural network and the long short-term memory neural network.

TL;DR: In this article, the effect of doping with manganese (atomic ratios of Mn/Ti = 0.05, 0.1; 0.2) on characteristics of anatase titania having nanoparticulate morphology was investigated.

TL;DR: In this article, the phase stability, electronic structure and thermoelectric properties of new half-Heusler compound RbYSn were investigated and the structural and dynamical stabilities of the compound were proven.

TL;DR: In this article, the geometric and electronic features of red phosphorene nanosheet (P-NS) were examined using the SIESTA package, and the energy gap, density of states (DOS) spectrum, and electron density were estimated for the isolated red P-NS, and toxic cigarette vapors acrolein, acrylamide, and nicotine adsorbed red PNS.

TL;DR: In this paper, Triphenylamine-based dyes are examined as potential dyes for perovskite ZnTiO3 based dye-sensitized solar cells (DSSCs).

TL;DR: In this paper, first-principle calculations of SnS, SnSe and their van der Waals heterostructures were performed to understand the optical behavior of these systems, where the lowest energy transitions are lies in visible region.

TL;DR: In this paper, a kind of photocatalyst Zn-doped Bi2O2CO3 was prepared by a mixed solvent hydrothermal method and characterized by relevant techniques.

TL;DR: In this article, the pH titration results for the OVA/CRG system (0.025% by mass) indicate the structural transition of OVA and CRG complexes happens during acidification.

TL;DR: In this paper, a novel compound photocatalyst (Cr2S3-GO/TiO2 composite) was prepared by combining graphene oxide and titanium oxide via sol-gel technique.

TL;DR: In this article, an experimental and theoretical study of perovskite-graphene nanocomposites LaFeO3-rGO is presented, where an easy way to prepare this compound using citrate auto-compulsion method, starting from corresponding metal nitrate and graphene oxide solution, is demonstrated.

TL;DR: In this paper, the microstructure, component, magnetic response and photocatalytic degradation to ciprofloxacin (CIP) were studied with x-ray diffraction, N2 adsorption-desorption isotherms, energy dispersive spectrometer, vibrating sample magnetometer and UV/Vis spectrophotometer.