论文部分内容阅读
Multiscale Structure Reconstruction Model for Metal Nanoparticles under Reaction Conditions
【机 构】
：
Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology,Shanghai Inst
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
其他文献
Dinitrogen is abundant in atmosphere,yet it can merely be utilized directly by a few organisms with endophytic diazotrophic bacteria.
会议
Seven hydrophilic/hydrophobic cyclic peptide nanotubes(CPNTs)were constructed from nine kinds of amino acids,i.e.,Ala(A),Leu(L),Val(V),Ile(I),Trp(W),Gln(Q),
会议
The Chameleonic Character of Nonheme Iron(Ⅲ)-Iodosylarene Complexes Results in the Elusive Multiple-
The iron(Ⅲ)-iodosylbenzene complex [FeⅢ(tpena)(PhIO)]2+(1)is revealed by DFT calculat ions to chameleonically convert either to a masked hypervalent FeV–
会议
Graphene layers on bimetallic Ni/Cu(111)surface and near surface alloys in controlled growth of grap
Bimetallic alloy is more effective than pure metal for controlled growth of high-quality graphene.In this work,we used the DFT-D2 method to study interfacia
会议
It is important to understand the interface and interaction between TiC layers with SiC layers as well as interaction of graphene layers and TiC(111)/SiC(00
会议
The pyridine core is an important class of structural unit found in pharmaceutical compounds and functional materials.Transition metal catalysts or organome
会议
By means of comprehensive density functional theory(DFT)computations,we designed a new two-dimensional(2D)structure of silicon,namely tetra-silicene.In tetr
会议
Cyanogen and strain modified two-dimensional iron-porphyrin monolayer toward oxygen reduction reacti
Non-platinum(Pt)oxygen reduction reaction(ORR)catalyst with high activity and low cost is one of the prerequisites for commercialization of fuel cells.By me
会议
Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Stru
We computed the relative energies and binding energies of bulk ice-liquid water systems in the melting process of ice-Ih crystal with the generalized energy
会议
Benchmark relative energies for large water clusters with the generalized energy-based fragmentation
The generalized energy-based fragmentation(GEBF)method has been applied to investigate relative energies of large water clusters(H2O)n(n=32,64)with the coup
会议