A5018002453- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Catalytic Processes in Materials Science
- Graphene research and applications
- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Ammonia Synthesis and Nitrogen Reduction
- Catalysis and Oxidation Reactions
- Metal-Catalyzed Oxygenation Mechanisms
- Boron and Carbon Nanomaterials Research
- Fullerene Chemistry and Applications
- CO2 Reduction Techniques and Catalysts
- Metalloenzymes and iron-sulfur proteins
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Carbon dioxide utilization in catalysis
- Asymmetric Hydrogenation and Catalysis
- Metal complexes synthesis and properties
- DNA and Nucleic Acid Chemistry
- Molecular Spectroscopy and Structure
- Metal-Organic Frameworks: Synthesis and Applications
- Porphyrin and Phthalocyanine Chemistry
- Pesticide and Herbicide Environmental Studies
Xiamen University
2016-2025
Collaborative Innovation Center of Chemistry for Energy Materials
2004-2024
Kunming University of Science and Technology
2024
Tan Kah Kee Innovation Laboratory
2021-2023
State Key Laboratory of Structural Chemistry
2021
Xiamen University of Technology
2019-2020
Green Chemistry
2018
Institute of Theoretical Physics
2016
State Council of the People's Republic of China
2016
KTH Royal Institute of Technology
2011
The interactions of nitrogen oxides NOx (x = 1,2,3) and N2O4 with graphene (GOs) were studied by the density functional theory. Optimized geometries, binding energies, electronic structures gas molecule-adsorbed GO determined on basis first-principles calculations. adsorption is generally stronger than that due to presence active defect sites, such as hydroxyl carbonyl groups carbon atom near these groups. These sites increase energies enhance charge transfers from GO, eventually leading...
The interactions of ammonia with graphene oxides (GO) were studied by density functional theory calculations. Our results indicate that the adsorption NH3 on GO is generally stronger than because presence diverse active defect sites, such as hydroxyl and epoxy groups their neighboring carbon atoms. These surface oxygen sites can form OH···N O···HN hydrogen bonds enhance charge transfers from to oxide. dissociation adsorbed into chemisorbed NH2 or NH species through H atom abstractions leads...
The bifunctional Al(<sc>iii</sc>)–Sn(<sc>ii</sc>) combination efficiently catalyses the conversion of cellulose into lactic acid in water<italic>via</italic>a series tandem steps.
Zinc-dependent histone deacetylase 8 (HDAC8) catalyzes the removal of acetyl moieties from tails, and is critically involved in regulating chromatin structure gene expression. The detailed knowledge its catalytic process high importance since it has been established as a most promising target for development new antitumor drugs. By employing Born−Oppenheimer ab initio QM/MM molecular dynamics simulations umbrella sampling, state-of-the-art approach to simulate enzyme reactions, we have...
P450 TleB catalyzes the oxidative cyclization of dipeptide N-methylvalyl-tryptophanol into indolactam V through selective intramolecular C–H bond amination at indole C4 position. Understanding its catalytic mechanism is instrumental for engineering or design P450-catalyzed reactions. Using multiscale computational methods, we show that reaction proceeds a diradical pathway, involving hydrogen atom transfer (HAT) from N1–H to Cpd I, conformational transformation substrate radical species, and...
Optimized structures for the redox species of diiron active site in [Fe]-hydrogenase as observed by FTIR and catalytic cycle reversible H2 oxidation have been determined density-functional calculations on model, [(L)(CO)(CN)Fe(μ-PDT)(μ-CO)Fe(CO)(CN)(L')]q (L = H2O, CO, H2, H-; PDT SCH2CH2CH2S, L' CH3S-, CH3SH; q 0, 1−, 2−, 3−). Analytical DFT frequencies model complexes (μ-PDT)Fe2(CO)6 [(μ-PDT)Fe2(CO)4(CN)2]2- are used to calibrate calculated CN- CO against measured bands these compounds. By...
Bisosmanaphthalene 2 and osmanaphthalyne 3 can conveniently be synthesized selectively in high yield from osmium hydride–alkenylcarbyne 1 by intramolecular CH activation under an inert or oxidizing atmosphere (N2 O2, respectively). The transformation of bisosmanaphthalene into represents the first conversion metallabenzene metallabenzyne. Detailed facts importance to specialist readers are published as ”Supporting Information”. Such documents peer-reviewed, but not copy-edited typeset. They...
It is of significant biological interest and medical importance to develop class- isoform-selective histone deacetylase (HDAC) modulators. The impact the linker component on HDAC inhibition specificity has been revealed but not understood. Using Born−Oppenheimer ab initio QM/MM MD simulations, a state-of-the-art approach simulating metallo-enzymes, we have found that hydroxamic acid remains be protonated upon its binding HDAC8, thus disproved mechanistic hypothesis distinct zinc−hydroxamate...
Metalla-cycloaddition: An unprecedented formal [4+2] cycloaddition reaction takes place when osmium hydrido alkenylcarbyne 1 reacts with acetonitrile to afford the first metallapyridinium complex 2 in high yield (see scheme). Deprotonation of gives osmapyridine compound 3. Treatment 3 HBF4 can regenerate almost quantitative yield.
Abstract Industrial fermentation applications typically require enzymes that exhibit high stability and activity at temperatures. However, efforts to simultaneously improve these properties are usually limited by a trade‐off between activity. This report describes computational strategy enhance both thermal of the mesophilic organophosphate‐degrading enzyme, methyl parathion hydrolase (MPH). To predict hotspot mutation sites, we assembled library features associated with target for each...
Bisosmanaphthalin 2 und Osmadehydronaphthalin 3 sind selektiv in hohen Ausbeuten durch intramolekulare C-H-Aktivierung des Osmiumhydrid(alkenylcarbins) 1 Inert- oder oxidierender Atmosphäre zugänglich (unter N2 bzw. O2). Mit der Reaktion von zu gelang die erste Umwandlung eines Metallabenzols ein Metallabenzin.
First-principles calculations within the local spin-density approximation have been used to investigate electronic and magnetic properties of carbon chain-doped zigzag born nitride nanoribbons (ZBNNRs). Our results indicate that doped half-bare ZBNNRs with an H-passivated B edge a bare C generally spin-polarized ground state ferromagnetic spin ordering localized at edge, independent doping concentration ribbon width. In particular, for all widths may produce half-semiconducting -->...
The different coordination modes and fast ligand exchange of zinc has been suggested to be one key catalytic feature the ion which makes it an invaluable metal in biological catalysis. However, partly because well-known difficulties for characterized by spectroscopy methods, evidence dynamic nature so far mainly indirect. In this work, Born−Oppenheimer ab initio Quantum Mechanical/Molecular Mechanical (QM/MM) molecular dynamics (MD) simulation employed, allows a first-principle description...
The acid-catalyzed hydrolysis of formamide in aqueous solutions was investigated by ab initio calculations. Solvent effects on the reaction were reasonably considered cluster-continuum model with explicit water molecules first solvation shell, and selection hydration cluster plays an important role reliable estimation thermodynamic values for reaction. Possible concerted stepwise mechanisms O-protonated N-protonated pathways extensive On basis unbiased theoretical treatments all plausible...
An unprecedented trigonal prismatic (μ6-C)Au6 structure has been found in a novel gold(I)–copper(I) cluster with hypercoordinated carbon, [CAu6Cu2(dppy)6](BF4)4; the incorporation of copper ions enhances rigidity and integrity turns on bright red solution luminescence.
The fat-mass and obesity-associated (FTO) protein employs an iron(IV) oxo species to demethylate N-methylated nucleic acids. Herein, we use atomistic-theoretical calculations study the demethylation of DNA/RNA bases 6-methylated adenine (m6A), 3-methylated thymine (m3T), uracil (m3U). mechanisms involve in-enzyme hydroxylation methyl group, followed by hydrolysis oxidized intermediates in aqueous solution bases. reactions have been studied using quantum mechanical/molecular mechanical...
Extensive DFT calculations have been performed to elucidate the plausible mechanisms and effects of cocatalyst meso-substitution macro ring on coupling reaction CO2 with epoxide catalyzed by metal prophyrin corrole complexes. Here catalytic generation cyclic carbonate from Al–, Mg–, Zn–porphyrin catalysts is predicted follow a similar multistep mechanism, in which ring-opening -closure steps experience relatively high free energy barriers, while insertion facile. The computational results...