A5060866469- Advanced Chemical Physics Studies
- Organic Light-Emitting Diodes Research
- Electrocatalysts for Energy Conversion
- Pulsars and Gravitational Waves Research
- Fuel Cells and Related Materials
- Spectroscopy and Quantum Chemical Studies
- Organic Electronics and Photovoltaics
- Quantum, superfluid, helium dynamics
- Luminescence and Fluorescent Materials
- Atmospheric chemistry and aerosols
- Perovskite Materials and Applications
- Molecular Junctions and Nanostructures
- Atmospheric Ozone and Climate
- High-pressure geophysics and materials
- Machine Learning in Materials Science
- 2D Materials and Applications
- Quantum Dots Synthesis And Properties
- Boron and Carbon Nanomaterials Research
- Advanced Memory and Neural Computing
- Geomagnetism and Paleomagnetism Studies
- Nonlinear Optical Materials Studies
- Nonlinear Optical Materials Research
- Molecular Spectroscopy and Structure
- Atomic and Molecular Physics
- Advanced Thermodynamics and Statistical Mechanics
Qufu Normal University
2010-2025
Nanyang Technological University
2017
Developing bifunctional electrocatalysts for efficiently catalyzing the oxygen evolution/reduction reaction (OER/ORR) is essential water electrolysis and other processes. Herein, we have investigated OER ORR performance of monolayered...
A visible-light-promoted cascade cyclization towards benzo[<italic>d</italic>]imidazo[5,1-<italic>b</italic>]thiazoles under metal- and photocatalyst-free conditions has been developed.
The Vlasov equation is used to determine the dispersion relation for eigenmodes of magnetized nuclear and neutral stellar matter, taking into account anomalous magnetic moment nucleons. formalism applied determination dynamical spinodal section, a quantity that gives good estimation crust-core transition in neutron stars. We study effect strong fields, order ${10}^{15}--{10}^{17}$ G, on extension crust instability region neutron-proton-electron ($npe$) matter at subsaturation densities...
Hierarchical mesoporous SrCO3 submicron spheres were fabricated via a facile and direct hydrothermal method. This was realized the room temperature co-precipitation of Na2CO3 SrCl2 solution in presence appropriate amount MgCl2 ethylene diamine tetraacetic acid disodium salt, which led to bouquet-like nanostructures at first. Then precipitate hydrothermally treated 190 °C for 12.0 h, resulting uniform hierarchical spheres. The characterization results definitely determined structure, bearing...
A global potential energy surface (PES) for the electronic ground state of PH2(X2B1) is reported based on accurate ab initio points and analytically modeled using combined-hyperbolic-inverse-power-representation (CHIPR) method. total 12 339 are calculated by multireference configuration interaction method with Davidson correction extrapolated to complete basis set limit aug-cc-pV(T + d)Z aug-cc-pV(Q sets. switching function constructed model transition between P(2D) P(4S) ensure reliable...
Development of high-performance oxygen evolution reaction (OER) and reduction (ORR) catalysts is crucial to realizing the electrolytic water cycle. C60 an ideal substrate material for single atom (SACs) due its unique electron-withdrawing properties spherical structure. In this work, we screened a novel single-atom catalyst based on C60, which anchored transition metal atoms in molecule by coordination with N atoms. Through first-principles calculations, evaluated stability activity MN4–C54...
Following a previous work, we have assessed the feasibility of MP2/CBS(d, t) as an alternative to state-of-the-art density functionals. The effect using augmented basis sets is here tested on 76 barrier heights and 10 isomerization reactions previously utilized. Moreover, calculations for 20 GMTKN24 database thermochemistry, kinetics, noncovalent interactions been performed. For functional theory calculations, M06-2X B3LYP-D3 functionals are utilized two representative functionals, while MP2...
ABSTRACT Phosphorus (P) is essential for the development of life since it a fundamental element in many important biological molecules. Due to its biogenic importance, astrochemists have begun investigate possibility phosphorus-bearing species formed interstellar environments. Radiative association (RA) possible way formation phosphorus monoxide ion (PO+) and related Laboratory measurements are almost impossible carry out, so theoretical calculations investigating such mechanism PO+. The...
The amidogen radical (NH2) and its associated N(2D) + H2(X1Σ+g) → H(2S) NH(X3Σ-) reaction have great significance in interstellar chemistry the accurate potential energy surface (PES) is basis for studying them. We report a new PES ground state NH2(X2A'') using combined-hyperbolic-inverse-power-representation methodology based on 7970 ab initio points computed at Davidson-corrected internally contracted multireference configuration interaction level of theory. Both aug-cc-pVTZ aug-cc-pVQZ...
In the present work, we consider nuclear matter in innermost crust of neutron stars under presence a strong magnetic field within framework relativistic mean-field description. Two models with different slope symmetry energy are considered order to discuss density dependence equation state on structure. The nonhomogeneous $\ensuremath{\beta}$ equilibrium is described coexisting phases method, and effect including anomalous moment discussed. Five geometries for pasta structures considered. It...
The previously reported potential energy surfaces (PESs) of ground-state singlet C3 and triplet C4 are here utilized as input for the construction approximate cluster expansions larger Cκ (κ = 5-10) species. Relying primarily on double many-body expansion (DMBE) approach, global potentials obtained by summing total interaction energies all atomic subclusters up to four-body terms. notable capability final forms in predicting good estimates linear minima their thermochemical/structural...
The present work concerns the study of solvent effects on geometrical structures, as well one- and two-photon absorption (TPA) processes, for two series alkyne alkene π-bridging molecules, within framework polarization continuum model. Particular emphasis was put characterization molecular structures geometric distortion, which were measured by bond-length-alternation parameter. π centres in compounds are seen to play a decisive role increasing TPA cross section nonlinear optical properties....
By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on formation energy calculations, and systematically investigated its electronic magnetic properties. There are two bands crossing Fermi which mainly result from LUMO+1 orbitals molecules in a unit cell, cylinder-like surface along ${\Gamma}$-Z direction reflects two-dimension character metallic conduction phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more...