查看更多>>摘要：In this communication, we present a new approach towards RT-TDDFT through time-dependent KS equations based on an adiabatic eigenstate subspace (AES) procedure. It introduces a second-order split operator technique in energy representation to implement the approximate TD propagator in AES. Most of the elements in TDKS matrix are directly computed in Cartesian coordinate grid (CCG). To demonstrate the internal consistency of our proposed scheme, we computed the TD dipole moment and high harmonic generation spectra using an adiabatic local density approximation. The comparison with available theoretical results ensures the feasibility of this proposed route.
查看更多>>摘要：In previous papers in Chemical Physics Letters, the author has analyzed the coupled nonequilibrium processes of ATP synthesis in oxidative phosphorylation (OXPHOS) with succinate as substrate. It was shown experimentally that the system evolves with time to a minimum unit action of 1.4 x 10(-3) J s natom O-1 mg protein(-1). Here the experimental value of the average unit action is suitably normalized. It is shown that the average unit action per elementary ion (proton or anion/countercation) translocation event through the F-O portion of the FOF1-ATP synthase yields a value of 6.70 x 10(-34) J s. This is equal to the value of the Planck's constant, h to within 1%. The results provide a novel molecular interpretation of energy transduction by ATP synthase in OXPHOS under optimal conditions, linking it to a fundamental physical constant.
Noelson, E. AbelAnandkumar, M.Marikkannan, M.Ragavendran, V...
9页
查看更多>>摘要：In this paper, Ag2O decorated ZnO and NiO-based nanocomposites have been successfully synthesized through a simple chemical method. The prepared samples are characterized using different techniques to approve the chemical structure, elemental composition, morphology, and optical properties. In addition, the photocatalytic activity towards the degradation of methylene blue (MB) in an aqueous solution under sunlight irradiation has been investigated. The observed results indicated the heterostructures of ZnO/Ag2O have significantly higher activity than the bare ZnO and Ag2O nanoparticles under visible light irradiation. The photocatalytic degradation of MB by the ZnO/Ag2O sample has occurred within 50 min compared to other higher-cost methods in the literature. ZnO/NiO nanocomposite has also been shown to be an effective antibacterial agent against Gram -positive bacteria Bacillus cereus and Gram-negative bacteria Salmonella typhi and Klebsiella sp.
查看更多>>摘要：It's worth noting that the inclusion complex has prepared that of gamma-cyclodextrin and 1,5-dihydroxy naphthalene. And it's decorated with a silver nanoparticle fluorescent probe developed for metal ion detection. The prepared fluorescent probe's purpose was for sensing here that dual metal. Nevertheless, that has previously has been verifying by essential analytical characterizations. Interestingly the Fourier transforms infrared spectroscopy (FT-IR) and Ultraviolet (UV) spectroscopy method, and their respective spectra importantly helped for the gamma-Cyclodextrin (gamma-CD) and silver nanoparticle decorated gamma-cyclodextrin (Ag-D-gamma-CD). By the FT-IR, in particular gamma-CD respective O-H (3431 cm(-1)), C = C (1632 cm(-1)), C = O (1563 cm(-1)) vibrations peaks have been noticed. The silver nanoparticles decorated material; Ag-D-gamma-CD is displaced to 3443 cm(-1), this type of FT-IR wave number strongly confirmed Ag is decorating in the rim of gamma-CD. UV-Vis spectra have highly supported identifying the formation of nanoparticles shows a peak of nearly 410 nm. The Transmission Electron Microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) results are highly needed to support this material. The X-ray photoelectron spectroscopy is exhibiting the results, and it is dominating elements and the chemical valence states. The prepared fluorescent probe has detected metal ions, specially Cu2+ and Hg2+ dual metals. Finally, the representative; real sample analysis was investigated, with tap and pond water gathered from the Alagappa University neighborhood.
查看更多>>摘要：This work reveals a facile synthesis of gadolinium ions adsorbed 2D-graphitic carbon nitride nanosheets (Gd3+/2D-gCN NSs) via a chemical-adsorption method for supercapacitor electrode materials. The structural, micro structural, and electrochemical properties of Gd3+/2D-gCN NSs and pristine 2D-gCN NSs are ascertained. The calculated capacitance for Gd3+/2D-gCN NSs is almost three times higher than the pristine one. The Nyquist and Bode plots exhibit the capacitance mechanism. Gd+ intercalation between the electrical double layers of adjacent 2D-gCN nanosheets increase the Van der Waals gap, which enhances it's specific capacitance. There is almost 100% retention of capacitance for Gd3+/2D-gCN NSs based device over 1000th cycle.
Rao, V. LaxminarasimhaReddy, Y. VasudevaShekharam, T.Nagabhushanam, M....
4页
查看更多>>摘要：Polycrystalline ternary semiconductor compounds with the compositional formula CoxZn(1_ x)S (0 <= x & nbsp;& nbsp;<=& nbsp;0.1) samples have been synthesized by a controlled co-precipitation technique. The samples are characterized by X-ray diffraction (XRD) method. DC conductivity studies were performed in the temperature region 77-300 K. The dc conductivity plots show the Arrhenius behavior with three different activation energies (Ea) in three different temperature regions I (300-165 K), II (165-100 K), III (100-77 K), and they exhibited the variable range hopping conduction (VRH) mechanism at low temperature region (100-77 K).
查看更多>>摘要：We performed intra- and intermolecular charge-transfer (CT) excitation calculations of (a) H2N-(CH2-CH2)(n)-NO2 and (b) its equidistant H2N-H center dot center dot center dot H-NO2 using EOM-CCSD (n = 1 similar to 5) and time-dependent long-range corrected density functional theory (n = 1 similar to 10). The calculation results show that polyalkane [polyethylene oligomer] chain has almost no effect on CT excitation energy between donor and acceptor. That is, CT excitation energy through the polyalkane chain behaves closely to intermolecular CT excitation. Decomposition of the optical excitation energies of (a) and (b) into HOMO-LUMO gap and excitonic binding energy revealed that alkane chain does not affect HOMO-LUMO gaps, while conjugated polyene [polyethylene oligomer] chain medium reduces HOMO-LUMO gaps by delocalization.
查看更多>>摘要：A simple and facile preparation strategy of Mg-Y based nanoscale materials is illustrated in the paper. The microstructure transitions and sample formation process are studied, which include two stages of pure metal particles collision surface adsorption and low temperature heat-treatment molding. The nanoscale sample has a higher hydrogen storage capacity of about 4.5 wt% compared to as-cast alloy. In addition, the sample also has the lower dehydrogenation temperature and reaction enthalpy.
Le, Quoc DatNgoc, Phi NguyenHuu, Ha TranNguyen, Thanh Huong Thi...
7页
查看更多>>摘要：In this work, the Sn/g-C3N4 composite was successfully synthesized via a facile chemical reduction method, in which Sn nanoparticles dispersed well on the porous framework of g-C3N4. The composite is used as anode material for Lithium-ion battery, which exhibits significantly improved cycling performance compared to the pure Sn. This result is due to the significant contribution of the g-C3N4 support in preventing volume change during lithiation/delithiation process of Sn.
Franco, Leandro R.Georg, Herbert C.Castro, Marcos A.Brandao, Idney...
5页
查看更多>>摘要：The second electronic hyperpolarizability (gamma) of the phenol blue (PB) in several solvents in a wide range of dielectric constants is investigated using the Density Functional Theory. The performance of hybrid functionals, with and without long-range correction, is addressed by comparison to Hartree-Fock calculations. Among the employed exchange-correlation functionals, the LC-BLYP functional is suitable for describing the behavior of gamma in solution. LC-BLYP results indicate a clear relationship between the second hyperpolarizability and the bond length alternation (BLA) coordinate for PB in solution, in agreement with experiment.
NSTL
Elsevier