A5103426142- Coal Properties and Utilization
- Boron and Carbon Nanomaterials Research
- Hydrogen Storage and Materials
- Cyclopropane Reaction Mechanisms
- Surface Chemistry and Catalysis
- Botanical Research and Applications
- Hydrocarbon exploration and reservoir analysis
- Synthesis and Catalytic Reactions
- Atmospheric and Environmental Gas Dynamics
- Fluorine in Organic Chemistry
- DNA and Nucleic Acid Chemistry
- Biochemical and Structural Characterization
- Fullerene Chemistry and Applications
- Free Radicals and Antioxidants
- Organic Chemistry Cycloaddition Reactions
- Catalytic C–H Functionalization Methods
- Superconductivity in MgB2 and Alloys
- Computational Drug Discovery Methods
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- RNA and protein synthesis mechanisms
- Thermochemical Biomass Conversion Processes
- Chemical Reaction Mechanisms
- Protease and Inhibitor Mechanisms
- Plant Physiology and Cultivation Studies
- Chemical and Physical Properties in Aqueous Solutions
Sichuan University
2013-2017
Ocean University of China
2015
We report a first-principles study, which predicts that single yttrium atom decorated on B80 fullerenes can maximally hold up six H2 molecules with an average binding energy of . The analysis 12 Y atoms placed at the pentagons showed no clustering effect, and resulting B80Y12 complex remarkably bind to 71 molecules, yielding gravimetric storage capacity 6.85 wt%. interaction between hydrogen is attributed Dewar-Kubas mechanism involving empty orbitals, orbitals antibonding orbitals. Our work...
The origin of enantioselectivity in the dirhodium-catalyzed [3 + 2]-cycloaddition nitrone and vinyldiazoacetate has been investigated using dispersion-corrected density functional theory. Taking a more realistic account bulky ligands models dirhodium catalyst when investigating its catalytic behavior is crucial for describing effects resulting from high level asymmetric induction. More than one active site can be located extra reactivity provided by an electron-donation interaction between...
Abstract The role of water in the uncatalyzed aldol reaction N ‐methyl‐2,4‐thiazolidinedione with ‐methylisatin is investigated through Monte Carlo statistical mechanics simulations that utilize free energy perturbation theory and mixed quantum molecular (QM/MM) model PDDG/PM3 for QM method “on‐water” DMSO environments. There are several conceivable orientations between thiazolidinedione isatin process C−C bond formation. However, formation takes place re face si ( E )‐enol to form preferred...
The density functional theory (DFT) has been applied for the analysis of bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes (MCl(L-X): M [Formula: see text] Pd(II), Pt(II), Ni(II), L-X[Formula: text][2-(3-methylimidazolin-4,5-bisX-2-yliden-1-yl)-4-phenyl] amido, X text]H, Cl CN). Full geometry optimizations have performed all ligands (L-X[Formula: anions), MCl[Formula: cations, complexes. In ligands, energy levels carbon lone-pair orbitals suggest trend L-H[Formula:...