A5053474972- Astrophysics and Star Formation Studies
- Advanced Chemical Physics Studies
- Molecular Spectroscopy and Structure
- Stellar, planetary, and galactic studies
- Advanced Photocatalysis Techniques
- Atmospheric Ozone and Climate
- Spectroscopy and Laser Applications
- Perovskite Materials and Applications
- Astronomy and Astrophysical Research
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- 2D Materials and Applications
- Atomic and Molecular Physics
- Astro and Planetary Science
- Cold Atom Physics and Bose-Einstein Condensates
- Chalcogenide Semiconductor Thin Films
- Atmospheric chemistry and aerosols
- Fullerene Chemistry and Applications
- Quantum Dots Synthesis And Properties
- CO2 Reduction Techniques and Catalysts
- Integrated Energy Systems Optimization
- Atomic and Subatomic Physics Research
- Inorganic Fluorides and Related Compounds
- Polyoxometalates: Synthesis and Applications
- Inorganic Chemistry and Materials
Xinjiang Astronomical Observatory
2014-2025
Chinese Academy of Sciences
2015-2024
Beijing National Laboratory for Molecular Sciences
2024
University of Chinese Academy of Sciences
2024
University of Science and Technology Beijing
2024
Chongqing University
2006-2023
Nanjing University
2021
Kyungpook National University
2019
First Affiliated Hospital of Anhui Medical University
2019
Anhui Medical University
2019
Nitric oxide-releasing amphiphiles are successfully synthesized through direct polymerization and engineered as photoresponsive polymersomes for biomedical applications.
Based on the nonadiabatic molecular dynamics (NAMD) simulations and first-principles calculations, we explore overall water-splitting schemes photogenerated carrier for two configurations (CG CyG) of CrS3/GeSe van der Waals heterostructures. The photocatalytic direct Z-schemes migration pathways hydrogen oxygen evolution reactions (HER/OER) are constructed based electronic properties. solar-to-hydrogen efficiency (η'STH values) can reach 10.60% 10.17% further rise under tensile strain. NAMD...
Electronic properties and diabatic molecular dynamics simulations reveal that the maximum solar-to-hydrogen efficiency of photocatalytic cascade dual Z-schemes with Bi(InAs 3 )/HfSeTe/ZrSe 2 heterostructures can reach 41.04%.
A g-C 2 N/In STe heterostructure with high power conversion efficiency (10.01%) and carrier utilization was screened from 114 different configurations based on its electronic properties nonadiabatic molecular dynamics.
By introducing steric constraints into molecular compounds, it is possible to achieve atypical coordination geometries for the elements. Herein, we demonstrate that a titanium-oxo cluster [{Ti4(μ4-O)(μ2-O)2}(OPr(i))6(fdc)2], which possesses unique edge-sharing Ti4O17 octahedron tetramer core, stabilized by produced two orthogonal 1,1'-ferrocenedicarboxylato (fdc) ligands. As result, square-planar tetracoordinate oxygen (ptO) can be generated. The bonding pattern of this unusual anti-van't...
Abstract We present an unbiased λ 3 mm spectral line survey (between 84.5 and 115.8 GHz), conducted by the Purple Mountain Observatory 13.7 m radio telescope, together with updated modeling results, toward carbon-rich asymptotic giant branch star IRC+10216 (CW Leo). A total of 75 lines (96 transitions) are detected, identified to arise from 19 molecules: C 2 H, l -C 4 CN, N, HC 5 HCN, HNC, CH MgNC, CO, c H , SiC SiO, SiS, CS, S, their isotopologues. Among them, one molecular emission (H 13...
We have used finite temperature ab initio molecular dynamics simulations in conjunction with computation of critical quantum nuclear effects to probe the differences between single-photon argon tagged action spectral results and infrared multiple-photon dissociation experiments for a proton bound ion system. find that principal difference these experimental techniques is essentially cluster temperature. The conducted using room ions reflect larger degree conformational freedom compared...
Quasi-classical trajectory (QCT) calculations have been carried out to study the stereodynamics of reactions H + LiH(+) (v = 0, j 0) --> H(2) Li(+) and H(+) LiH H(2)(+) Li which proceed on two lowest-lying electronic states LiH(2)(+) system, using ab initio potential energy surfaces (PESs) Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Differential cross sections (DCSs) alignments product rotational angular momentum for are reported. Though PESs employed in current significant...
We investigate and analyze the vibrational properties, including hydrogen/deuterium isotope effects, in a fundamental organic hydrogen bonded system using multiple experimental (infrared photon dissociation argon-tagged action spectroscopy) computational techniques. note qualitative difference between two results discussed here employ ab initio molecular dynamics simulations to explain these results. A deeper understanding of differences isotopically labeled systems arises from an analysis...
Context. Thanks to the advent of Herschel and ALMA, new high-quality observations molecules present in circumstellar envelopes asymptotic giant branch (AGB) stars are being reported that reveal large differences from existing chemical models. New molecular data more comprehensive models chemistry now available.
Acetone (CH_3COCH_3) is a carbonyl-bearing complex organic molecule, yet interstellar observations of acetone remain limited. Studying the formation and distribution CH_3COCH_3 in medium can provide valuable insights into prebiotic chemistry evolution molecules. We explore spatial its correlation with O-bearing molecules acetaldehyde (CH_3CHO) methanol (CH_3OH), as well N-bearing molecule ethyl cyanide (C_2H_5CN), massive protostellar clumps. observed 11 clumps using ALMA at 345 GHz, an...
Abstract Hot cores, as a stage of massive star formation, exhibit abundant line emissions COMs. We present deep survey two isomers C2H6O: ethanol (C2H5OH; EA), and dimethyl ether (CH3OCH3; DE) well their possible precursor CH3OH towards 60 hot cores by using the ALMA 3 mm observations. EA is detected in 40 DE 59 cores. Of these, are simultaneously 39 calculate rotation temperatures column densities XCLASS software. The average temperature higher than that DE, whereas density lower DE....
Abstract The circumstellar envelopes (CSE) of asymptotic giant branch (AGB) stars are abundant in molecular emissions, offering valuable insights into the physical and chemical conditions these evolving stars. In this paper, we report observations two molecules (CO SO 2 ) toward four O-rich AGB using James Clerk Maxwell Telescope (JCMT). We detected an unusual spectral feature comprising both broad narrow components IK Tau Ap Lyn. line profiles may originate from thermal emission, while...
A long-standing enigma in observational astronomy is the identification of so-called 21,μm feature a subset envelopes post-asymptotic giant branch (post-AGB) stars. Identifying this transient important for understanding chemical processes during brief post-AGB phase and enrichment interstellar medium. Understanding structures environments these objects prerequisite endeavor. We investigate structure circumstellar envelope spatial distribution gas-phase molecules source IRAS 23304+6147 with...
It is a key issue for the Chinese government to improve eco-efficiency and realize green development. As spatial organization mode of industrial labor division, agglomeration has complex impact on eco-efficiency. However, it still debatable which modes have positive This paper employs panel threshold model, enterprise micro-level data, relevant economic environment data from 283 cities in China 2004 2012. tests nonlinear effects specialized, related diversified, unrelated diversified The...
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations have been carried out to model the scattering of hyperthermal (15 kcal/mol) CO(2) on surfaces two common imidazolium based room-temperature ionic liquids (RTILs) [bmim][BF4] and [bmim][Tf2N]. Good agreement was achieved in comparison with experiment. The surface is found be more absorptive than [bmim][Tf2N], which leads greater loss translational energy less rotational excitation CO(2)'s that scatter from...
Context. The envelopes of asymptotic giant branch (AGB) stars are irradiated externally by ultraviolet photons; hence, the chemistry is sensitive to photodissociation N2 and CO, which major reservoirs nitrogen carbon, respectively. has recently been quantified laboratory theoretical studies. Improvements have also made for CO photodissociation.
Significance Since the detection of methylidyne (CH) in deep space over 80 y ago, about 200 molecules and molecular ions from hydrogen to fullerenes have been observed interstellar circumstellar environments, but synthesis organosilicon has remained largely elusive. Exploiting silicon tricarbide (c-SiC 3 ) as a benchmark, we provide evidence laboratory experiments, electronic structure calculations, astrochemical modeling that species can be synthesized via distinct chemistries inner outer...
The 1-indenyl (C 9 H 7 • ) radical, a prototype aromatic and resonantly stabilized free radical carrying six- five-membered ring, has emerged as fundamental molecular building block of nonplanar polycyclic hydrocarbons (PAHs) carbonaceous nanostructures in deep space combustion systems. However, the underlying formation mechanisms have remained elusive. Here, we reveal an unconventional low-temperature gas-phase via barrierless ring annulation involving reactions atomic carbon [C( 3 P)] with...