Jieshan Qiu

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Chemically converted graphene aerogels with ultralight density and high compressibility are prepared by diamine-mediated functionalization and assembly, followed by microwave irradiation. The resulting graphene aerogels with density as low as 3 mg cm(-3) show excellent resilience and can completely recover after more than 90% compression. The ultralight(More)
Mitogen-activated protein kinase-activated protein kinase 2 (MK-2) has been identified as a drug target for the treatment of inflammatory diseases. Currently, a series of thiourea analogs as potent MK-2 inhibitors were studied using comprehensive computational methods by 3D-QSAR, molecular docking and molecular dynamics simulations for a further improvement(More)
Currently, Chemoinformatic methods are used to perform the prediction for FBPase inhibitory activity. A genetic algorithm-random forest coupled method (GA-RF) was proposed to predict fructose 1,6-bisphosphatase (FBPase) inhibitors to treat type 2 diabetes mellitus using the Mold(2) molecular descriptors. A data set of 126 oxazole and thiazole analogs was(More)
Intermolecular dihydrogen bond O-H···H-Ge in the electronically excited state of the dihydrogen-bonded phenol-triethylgermanium (TEGH) complex was studied theoretically using time-dependent density functional theory. Analysis of the frontier molecular orbitals revealed a locally excited S(1) state in which only the phenol moiety is electronically excited.(More)
The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in hydrogen-donating water solvent. The infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited state have been calculated using the TDDFT method. We have(More)
Well-defined carbon polyhedrons with faceted morphologies and hollow internal structures made of self-organized multi-walled carbon nanotubes have been fabricated by gas phase catalytic CVD inside microchannels, of which the confined space is critical for the formation of polyhedral structures with hexagonal, heptagonal and octagonal cross-sections that(More)
Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H 2 molecule on the classical and nonclassical fullerenes C x (x=58, 59, 60, 62) with seven-, eight-, and nine-membered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals(More)
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