Showing papers in "Chemical Physics in 2019"

TL;DR: In this article, pure and 2% Mn, Fe and Zn doped NiO nanoparticles were synthesized by co-precipitation method at calcination temperature 550°C.

TL;DR: In this paper, a simulation of Couette and Poiseuille water-copper nanofluid flows in rough and smooth nanochannels was performed, where the Lennard-Jones equation was considered as Water-Water intermolecular interaction, while Hamaker's equation is considered to be the interaction between Water-Copper and Copper-Coppers particles.

TL;DR: In this paper, a comprehensive and systematic study of two halide perovskites by using density functional theory calculations has been performed, and the results show that PBE and RPBE exhibit a good compromise between the accuracy of the results and computational demands.

TL;DR: In this article, the improved Tietz potential for diatomic molecules was considered and the Schrodinger equation was solved for this potential model and derived the analytical expression for the energy spectra.

TL;DR: In this paper, the electronic properties of WX2 (X, S, Se) monolayers under a biaxial strain e b using the first principles study were investigated.

TL;DR: In this article, the effect of external electric field on the band gap of GeI2 monolayer has been investigated using first principles calculations and the obtained results indicate that GeI 2 is an indirect semiconductor with band gap value of 2.188

TL;DR: In this article, the interaction between tannic acid and chitosan in flocculation process at molecular level was studied, and it was concluded that electrostatic interactions were the main driving energy in the tANNic acid flocculations.

TL;DR: Using first-principles calculations, the authors investigated the interaction of various molecules, including H 2, N 2, CO CO, CO 2, H 2 O, NH 3 and CH 4 with a C3N nanosheet.

TL;DR: In this article, a nanocomposite material made of ultra-high molecular weight and bismuth oxide was developed to be used for protection from nuclear radiation, and the traditional hot-pressing technique was used for preparing composite samples.

TL;DR: In this article, a two-dimensional lamellar Ti3C2 was introduced into the 4MgH2-LiAlH4 composite, which not only improved the reaction kinetics but also lowered its over-high thermal stability.

TL;DR: A ternary 3D urchin like nickel and cobalt transition metal phosphide catalyst deposited on nickel foam (NiCoP/NF) for hydrolysis of NaBH4 via an easy synthesis route of hydrothermal in-situ deposition followed by phosphidation.

TL;DR: In this paper, an irregular (regular) behavior in AC (ZZ) direction for electrical conductivity in the presence of a magnetic field was found, and an oscillating (increasing) treatment for the Drude weight with increasing magnetic field in ZZ direction at low temperatures.

TL;DR: In this article, a systematic exploration using DFT calculations was carried out to investigate the interaction between pnictogen hydrides (NH3, PH3, and AsH3) with pristine and doped B12N12 clusters.

TL;DR: In this paper, the quenching of chlorophyll-a fluorescence was investigated in plant light harvesting complex II (LHCII) embedded in reconstituted membranes containing thylakoid lipids and a lipid label.

TL;DR: In this paper, a strategy for the preparation of three dimensional porous carbon materials by activation of different biomass wastes is reported, which has a multi-layer pore structure of large pores, mesopores and small pores.

TL;DR: In this paper, molecular dynamics simulations were carried out to predict thermal effects on the swelling pressure of a sodium smectite clay in two temperature regimes, in the first regime the clay was placed in a frozen environment and heated while the second regime involves heating the clay-water system from room temperature.

TL;DR: Au nanoclusters were synthetized through chemical reduction based on glutathione template and fluorescence excitation and emission wavelength is 375 nm and 565 nm, respectively as discussed by the authors.

TL;DR: In this article, a report on the synthesis and spectroscopic study of europium doped barium lithium fluoroborate glasses (Eu3+:BLFB) by conventional melt quenching technique is presented.

TL;DR: In this paper, the photocatalytic degradation of methylene blue (MB) was performed using titanium dioxide and molybdenum disulfide (TiO2-MoS2) composites.

TL;DR: In this article, a synthesis of nanobelts-form zinc (Zn) doped molybdenum oxide (MoO 3 ) with different weight percentages (2, 3.3, 4, and 5%).

TL;DR: In this paper, the excitonic couplings for the chlorophyll-a/carotenoid pair are determined along molecular dynamics trajectories and the results are discussed in terms of varying pH and ionic strengths.

TL;DR: In this article, Ag2CrO4/Bi2O2CO3 composites were synthesized through a simple chemical precipitation process and the photoluminescence spectra indicated that the formation of the heterojunction notably suppressed the recombination of photo-generated electron-hole.

TL;DR: In this article, a new type of ultra-light carbon foams was adapted to adsorb and purify industrial emulsified oil wastewater which is difficult to be treated effectively.

TL;DR: In this paper, the effect of aluminum content on the electrochemical performance of Al-doped Ni(OH)2 was investigated using X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), and Brunauer-Emmetto-Teller (BET) plots of nitrogen adsorption/desorption isotherms.

TL;DR: In this article, transition metal copper (II) Schiff base composite (Cu NH2 GO) was synthesized using functionalized graphene oxide with (3-aminopropyl) methoxysilane (APTMS).

TL;DR: In this article, the band structure variations of C3N monolayer under various surface modification treatments, including defect engineering, surface decoration and substitutional doping, were investigated, and linear relationships between the bandgap and doping concentration were revealed.

TL;DR: In this article, a van der Waals heterostructures (vdWHs) based on different two-dimensional materials could afford many interesting properties, which may not hold for single-layered materials.

TL;DR: In this article, the authors investigated the electrical conductivity and optical transparency of Muller cell intermediate filaments and reported that they efficiently transferred excitation energy along their axis, with the light reemitted at their other end.

TL;DR: In this paper, carboxylic-terminated CQDs were synthesized from citric acid (CA) and treated sequentially with ethylenediamine (EDA).

TL;DR: In this paper, the authors reviewed linear response theory in a propagator formalism to treat linear response and real-time (RT) time dependent density functional theory (TDDFT) in a common framework for the calculation of linear response tensors and discussed the importance of an additional term in the definition of the momentum for a description in the velocity representation as well as an origin independent linear magnetic response in the presence of non-local pseudo potentials.