Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Zhi-Yue Tian"'
Publikováno v:
Applied Surface Science. 389:894-905
Using the density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation, the adsorptions of each of an individual gas molecule (CH4, CO2, H2O or N2) and their mixed gases on heterogeneous surface models of coal (HSMC) have been in
Publikováno v:
Chemometrics and Intelligent Laboratory Systems. 147:30-40
Over-expression of matrix metalloproteinases (MMPs) has been linked to a variety of serious pathological disorders. Methods of predicting and screening vigorous and selective MMP inhibitors are urgently needed for facilitating the design and developm
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 18(15)
The role of water in the uncatalyzed aldol reaction of N-methyl-2,4-thiazolidinedione with N-methylisatin is investigated through Monte Carlo statistical mechanics simulations that utilize free energy perturbation theory and the mixed quantum mechani
Publikováno v:
International Journal of Hydrogen Energy. 39:9307-9320
Hydrogen adsorption and storage on calcium-decorated BC2N sheets doped by Boron or Carbon were investigated using the first-principles calculations. Unlike the weak bond between Ca atoms and pristine BC2N, doping boron or carbon atoms on BC2N sheet c
Publikováno v:
Chemical Research in Chinese Universities. 30:455-460
Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory(DFT) methods B3LYP and B3P86, solvation models[the
Publikováno v:
Applied Surface Science. 285:190-197
Graphene doped by nitrogen (N) and/or boron (B) is used to represent the surface models of coal with the structural heterogeneity. Through the density functional theory (DFT) calculations, the interactions between coalbed methane (CBM) and coal surfa
Publikováno v:
The Journal of organic chemistry. 81(17)
The origin of enantioselectivity in the dirhodium-catalyzed [3 + 2]-cycloaddition of nitrone and vinyldiazoacetate has been investigated using dispersion-corrected density functional theory. Taking a more realistic account of bulky ligands in models
Publikováno v:
Theoretical Chemistry Accounts. 134
The glmS ribozyme is a unique known natural catalytic RNA that takes advantage of a small molecule coenzyme, glucosamine 6-phosphate (GlcN6P). This cofactor in the glmS ribozyme is a general acid–base catalyst. Moreover, the mechanism of self-cleav
Publikováno v:
Materials Science Forum. :878-881
Porous n-HA/PVA hydrogel composite was prepared through in-situ hydrothermal treatment under normal pressure and emulsion foam freeze-drying method, which was used to fabricate porous hydrogel. The pores exhibited interconnection-pore structure owing
Publikováno v:
Materials Science Forum. :890-893
Nano-hydroxyapatite (n-HA) slurry was synthesized at normal pressure, and (Cu2+, Zn2+)-bearing nano-hydroxyapatite (Cu-Zn-HA) was prepared by ion exchange reaction in water medium. The properties of n-HA and Cu-Zn-HA were characterized by AAS, TEM, X