Nickel sulfide/nickel phosphide heterostructures anchored on porous carbon nanosheets with rapid electron/ion transport dynamics for sodium-ion half/full batteries.

Nickel-based materials have been extensively deemed as promising anodes for sodium-ion batteries (SIBs) owing to their superior capacity. Unfortunately, the rational design of electrodes as well as long-term cycling performance remains a thorny challenge due to the huge irreversible volume change during the charge/discharge process. Herein, the heterostructured ultrafine nickel sulfide/nickel phosphide (NiS/NiP) nanoparticles closely attached to the interconnected porous carbon sheets (NiS/NiP@C) are designed by facile hydrothermal and annealing methods.

Biocompatible Iron Oxide Nanoring-Labeled Mesenchymal Stem Cells: An Innovative Magnetothermal Approach for Cell Tracking and Targeted Stroke Therapy.

Labeling stem cells with magnetic nanoparticles is a promising technique for tracking and magnetic targeting of transplanted stem cells, which is critical for improving the therapeutic efficacy of cell therapy. However, conventional endocytic labeling with relatively poor labeling efficiency and a short labeling lifetime has hindered the implementation of these innovative enhancements in stem-cell-mediated regenerative medicine. Herein, we describe an advanced magnetothermal approach to label mesenchymal stem cells (MSCs) efficiently by local induction of heat-enhanced membrane permeability for magnetic resonance imaging (MRI) tracking and targeted therapy of stroke, where biocompatible γ-phase, ferrimagnetic vortex-domain iron oxide nanorings (γ-FVIOs) with superior magnetoresponsive properties were used as a tracer.

Core-Shell CoSe /WSe Heterostructures@Carbon in Porous Carbon Nanosheets as Advanced Anode for Sodium Ion Batteries.

Heterojunction, with the advantage of fast charge transfer dynamics, is considered to be an effective strategy to address the low capacity and poor rate capability of anode materials for sodium-ion batteries (SIBs). As well, carbonaceous materials, as a crucial additive, can effectively ameliorate the ion/electron conductivity of integrated composites, realizing the fast ion transport and charge transfer. Here, motivated by the enhancement effect of carbon and heterojunction on conductivity, it is proposed that the CoSe /WSe heterojunction as inner core is coated by carbon outer shell and uniformly embedded in porous carbon nanosheets (denoted as CoSe /WSe @C/CNs), which is used as anode material for SIBs.

Methyl substitution enhanced photoisomerization of trans,trans-1,4-diphenyl-1,3-butadiene: direct ab initio trajectory surface hopping dynamic simulations.

Single methyl group substitution on the p-position of the phenyl ring (tt-DPB-me1) or the conjugated C[double bond, length as m-dash]C bond (tt-DPB-me2) has been found to enhance the photoisomerization efficiency for two trans,trans-1,4-diphenyl-1,3-butadiene (tt-DPB) derivatives by performing direct ab initio trajectory surface hopping dynamics simulations. With implementation of the Zhu-Nakamura global switching algorithm, on-the-fly trajectory surface hopping dynamics simulations based on the ground state and first excited state potential energies and their gradients calculated by the two state averaged complete active space self-consistent field method with basis set 6-31G were propagated up to 3000 femtoseconds. Four-hundred sampling trajectories have been performed for both tt-DPB-me1 and tt-DPB-me2, and five distinctive photoisomerization pathways were observed for both of them.

Facile Assembly of 3D Porous Reduced Graphene Oxide/Ultrathin MnO Nanosheets-S Aerogels as Efficient Polysulfide Adsorption Sites for High-Performance Lithium-Sulfur Batteries.

Rechargeable lithium-sulfur (Li-S) batteries are receiving much attention due to their high specific capacity, low cost, and environmental friendliness. Nonetheless, fast capacity decay and low specific capacity still limit their practical implementation. Herein, we report a facile strategy to overcome these challenges by the design and fabrication of 3D porous reduced graphene oxide/ultrathin MnO nanosheets-S aerogel (rGM-SA) composites for Li-S batteries.

Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations.

We have employed the SA2-CAS(4,4)/6-31G ab initio method together with an on-the-fly global-switching trajectory surface hopping algorithm to simulate photoisomerization reaction dynamics from reactant trans, trans-1,4-diphenyl-1,3-butadiene (DPB) to products cis,trans-DPB and cis,cis-DPB. This topic has been extensively studied experimentally and the present theoretical study is the first to simulate DPB photoisomerization reaction dynamics as far as we know. With total 600 sampling trajectories, 300 actively contribute to isomerization reaction via two conical intersections between the electronic ground and the first excited states.

Potential energy curves and interpretation of electronic spectrum of the rhodium monoxide.

Potential energy curves of 17 electronic states of rhodium monoxide (RhO) are calculated by multireference configuration interaction with single and double excitations (MRCISD). The ground state of RhO is determined to be a (4)Sigma(-) state with equilibrium bond length of 1.710 A and harmonic vibrational frequency of 825 cm(-1) at the MRCISD level of theory.

Parallelization of MRCI based on hole-particle symmetry.

The parallel implementation of multireference configuration interaction program based on the hole-particle symmetry is described. The platform to implement the parallelization is an Intel-Architectural cluster consisting of 12 nodes, each of which is equipped with two 2.4-G XEON processors, 3-GB memory, and 36-GB disk, and are connected by a Gigabit Ethernet Switch.