Reduced graphene oxide aerogels (RGOAs) were obtained through steam reduction of freeze-dried graphene oxide hydrogels with different suspension pH. X-ray diffraction and field-emission scanning electron microscope were used to characterize the structures of graphene oxide aerogels (GOAs), and electrochemical measurements were used to study the electrochemical performance of RGOAs. The results show

In this paper, the effect of imidazole on the singlet oxygen quantum yield (ΦΔ) of sinoporphyrin sodium (DVDMS) was studied. A relative method was used to measure ΦΔ with Rose Bengal (RB) as the reference and 1,3-diphenylisobenzofuran (DPBF) as the singlet oxygen trapping reagent. It can be found that ΦΔ of DVDMS decreased with the increment of imidazole concentration, and kept 0.33 after the imidazole

Silica-coated cadmium telluride quantum dots (CdTe@SiO2) exhibit increased sensitivity to UV illumination within the 300–400 nm range, allowing long and efficient Stokes-shifted emissions with more than 300 nm of separation from the excitation source. In addition, the surface modification of water-soluble CdTe quantum dots promotes a better dispersibility in a non-polar solvent (chloroform), allowing

A straightforward analytical model for an approximate estimate of the energy disposal into the vibrational degrees of freedom of molecules formed by a bimolecular chemical reaction with the minimum required data (energy barriers in both directions and molecular properties of the products and reagents, such as numbers of internal degrees of freedom, atomic compositions, static polarizabilities, and

In molecular dynamics, “adiabatic approximation” assumes that, when nuclei are moving, electrons always stay in the same instantaneous eigen-state, it loses the dispersion of electronic state caused by nuclear motion. By dispelling adiabatic approximation, this paper proposes an analytic approach to get “dis-adiabatic dispersion”, which is a non-adiabatic effect, and it can improve quantitative calculation

Within the framework of relativistic theory, N-dimensional non-central Morse potential as anharmonic model is considered thoroughly to describe the internuclear motion of alkaline earth dimers in the different electronic states. We illustrate the surface plots of alkaline earth dimers to examine the effect of angular potential, due to existence of molecular systems in which spherical symmetry disappears

The triplet 23S state of a 2-electron 2-dimensional quantum dot in a magnetic field is studied via a complementary perspective of Schr¨odinger-Pauli theory. The perspective is that of the individual electron via its equation of motion or ‘Quantal Newtonian’ first law. According to the law, each electron experiences an external and internal field, the sum of which vanishes. The external field is the

The effects of different ratios of Fe2+/3+ and oxygen vacancy doping on the magneto-optical properties and mechanism of SnO2 have not been fully investigated. Therefore, the electronic structure and magneto-optical properties of SnO2 doped with different concentrations of Fe and oxygen vacancies were studied through geometry optimization and energy calculation in accordance with the first-principle

Coronavirus disease 2019 (COVID-19) has caused more than 840,000 deaths as of 31 August 2020 in the whole world. The COVID-19 main protease (Mpro) has been validated as an attractive target for drug design. In this work, the binding mechanisms of five protease inhibitors (e.g., danoprevir, darunavir, ASC09, lopinavir and ritonavir) to COVID-19 Mpro were investigated. Based on the docking score, five

This article presents a more accurate method to extract the density of trap state (DOST) distribution from the experimental data of transient photo-voltage (TPV) measurement, by exploring the difficulties in the technique given by Wang et al. We give up the hypothesis of exponential type DOST distribution in their theory and introduce the Gauss type distribution to replace it. Incorporating the multiple-trapping

Recently, a new two-dimensional carbon allotrope called Penta-graphene membrane was proposed. The Penta-graphene membrane exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. Penta-graphene membrane has a Cairo-tiling-like 2D lattice of non coplanar pentagons and its mechanical properties still have not been fully investigated. In

We have used the full potential-linearized augmented plane wave method to predict the structural, electronic and optical properties of Mn1-xCdxTe2 compounds (x = 0, 0.25, 0.50, 0.625, 0.75, 0.875, 0.968, 1.0). The bands near the Fermi energy level are predominantly contributed by the Mn-d and Te-p states. A transition from metallic to semiconducting nature can be observed with increasing doping (Cd)

Salmon calcitonin (sCT) peptide has been widely used in the treatment of osteoporosis, Paget's disease and chronic pain. In this paper, we first tried to determine the best suitable force field based on the stability and helix properties of wild type sCT and we found that CHARMM27 is the most suitable one among the four different popular force fields tested. We secondly performed triple MD simulations

Bipolar magnetic materials play an important role in spintronics. Its unique electronic structure allows the materials to easily regulate fully spin-polarized currents with different spin polarization directions by a gate voltage. It is predicted that 2D monolayer Fe2O3 is a new class of bipolar magnetic semiconductor (BMS) materials by first-principles calculations. The valence band (VB) and the conduction

The structural and electronic properties of various defects and doping effects in the monolayer BP have been systematically investigated using density-functional theory (DFT). It is shown that the monolayer BP is a planar compound with a direct bandgap value of 0.87 eV. For the B vacancy, the direct bandgap values are 0.912 eV, whereas the indirect bandgap value is 0.852 eV for the P vacancy. The structure

To extend the application range of h-BN monolayer which possesses a wide bandgap (5.9 eV), constructing lateral heterostructures is proved to be a feasible and novel method. Here, considering C3B monolayer possessing an indirect narrow bandgap (0.67 eV), the lateral heterostructure is proposed by using h-BN monolayer to hybridize with C3B monolayer. The structural, electronic, optical and transport

In this paper, we investigate the electrical transport of two-terminal trilayer graphene and silicene flake (bilayer and monolayer nanoribbons) in the absence and presence of nanopores and DNA molecule by using Green’s function method. The passage of the DNA molecule through the nanopore significantly changes the transport properties. It is found that passing double-stranded DNA through trilayer graphene

Plasmonic properties of metallic nanoparticles (NPs) that are embedded in a silica matrix were investigated using the discrete dipole approximation (DDA) method. Plasmonic NPs can be embedded in a semiconductor matrix using experimental methods such as ion-implantation technique. In this study, the optical properties of the spherical and rod-shaped Au, Ag, and Cu NPs were simulated. By calculating

Electronic and magnetic properties of monolayer MoS2 with a Mn dopant and a native S vacancy (VS) has been systematically investigated using hybrid functional method, so as to predict and interpret the influence of VS on the magnetic properties of Mn-doped monolayer MoS2. Results show that the incorporation of VS in Mn-doped monolayer MoS2 causes excess electrons to localize at the VS site and the

In order to improve the light utilization and electron transfer efficiency of the PFC system, an efficient BiVO4/UiO-66/TiO2/Ti photoanode with visible-light response was prepared by a simple sol-gel method and a hydrothermal synthesis method. The photocurrent density of the BiVO4/UiO-66/TiO2/Ti was 0.72 mA/cm2 at 0.6 V (vs. SCE) under visible light, which was 2.36 times that of BiVO4/TiO2/Ti photoanode

The impurities in ice generate the orientational defects in the sample that block proton jumps. In this article, we analyze the dielectric relaxation behavior of ice in the presence of impurities in the framework of the trap-controlled proton transport model. We obtain an expression for the dielectric relaxation time, which reproduces the non-Arrhenius behavior and includes the parameters of the ice

In this work, the design and synthesis of ZnS/MoS2 hybrid nanoparticle film directly grown on Mo foil is reported by a one-step hydrothermal reaction. The as-prepared hybrid composite film exhibits a specific capacitance of 956.3 F g-1 at 10 mA cm-2 which is about 6.4 times of the pristine MoS2 film (150 F g-1 at 10 mA cm-2), and excellent cycling stability (85.7% capacity retention after 2000 cycles)

We calculate the probability of electron capture of energetic protons colliding with rare-gas atoms, comparing four methods based on time-dependent density-functional theory (TDDFT). By approximating the pair-correlation function of the system with an explicit dependence on the fractional number of bound electrons, a new effective model of pair-correlation function is built up. Benchmark calculations

The diffusion barriers of organic molecules through the pores of the zeolite H-SSZ-13 are investigated using periodic DFT calculations at the PBE-D3 level of theory. We calculate the diffusion barriers relative to the most stable adsorbed state on the acid site of the zeolite and find that barriers range from ~70 kJ/mol for smaller molecules such as ethene and propene up to 350 kJ/mol for durene, the

Many reaction pathway finding algorithms require an initial estimate of the minimum energy path (MEP). This initial estimate is usually computed variationally and must be seeded from an even simpler path, where care must be taken to avoid atomic intersections. As an alternative, we estimate the MEP by integrating a velocity vector projected from redundant internal coordinates into the Cartesian manifold

Nanoparticles are very attractive materials owing to their high chemical reactivity compared to conventional micron-sized particles due to their high surface area to volume ratio. In light of this, nanoparticles may provide enhanced energy release rates for explosive and propellant reactions. However, their performance depends strongly on their surface structure. Thereby, nanoparticle coalescence plays

Here we present an atomically detailed study of local and global motions in two peptide systems, N-acetyl-tryptophanamide (NATA) and a pentapeptide WA3K (WK5) combining detailed spectroscopic measurements and comprehensive computer simulations. We have measured fluorescence lifetimes, fluorescence anisotropy decay (FAD), far-UV circular dichroism (CD) spectra as a function of temperature, and carried

Carrier-phonon interactions play a key role in low-dimensional semiconductors which have attracted great interest due to their rich physics and the potential for tailoring the electron mobility or thermal conductivity for device applications. In this work, we present new insights into the interaction between photo-induced carriers and lattice phonons in a representative quasi-layered material without