DensityFunctionalTheory(DFT)相关论文
Amelioration of sintering and multi-frequency dielectric properties of Mg3B2O6: A mechanism study of
With the support of density functional theory (DFT) calculation, the amelioration of sintering and dielectric properties......
Surface deformation-dependent mechanical properties of bending nanowires:an ab initio core-shell mod
An ab initio core-shell model is proposed to evaluate the surface effect in bending nanowires,in which the elastic modul......
Various scaling relations have long been established in the field of heterogeneous catalysis,but the resul-tant volcano ......
ZnS能够用于光解水制氢,但是由于ZnS带隙较宽在一定程度上制约了可见光的吸收.为了减小闪锌矿ZnS的带隙宽度,增加对可见光的吸收,......
Computational analysis of apatite-type compounds for band gap engineering:DFT calculations and struc
Mineral apatite compounds have attracted sig-nificant interest due to their chemical stability and adjustable hexagonal ......
3D urchin like V-doped CoP in situ grown on nickel foam as bifunctional electrocatalyst for efficien
Cobalt phosphide (CoP) is considered to be a potential candidate in the field of electrocatalysis due to its low-cost,ab......
The different solution and migration behaviors of tetrahedral and octahedral interstitial helium in bcc iron have been i......
Ab initio spin-density-functional calculations have been performed to study the equilibrium structural, electronic, and ......
Au,Ru/TiO2(101)with Local Core-Shell(Cr2O3)Plasma Intensifying Photocatalysis for Overall Water Spli
As global energy and environmental problems to be attracted attention,it is a promising route to use particulate semicon......
Promotation oxygen redection reaction(ORR)on Pt/C cathode modified by hydroxylation of transition me
With the continuous attention of global energy and environmental issues,fuel cell as a new renewable energy source has b......
We investigate an anthracene derivative,3(5)-(9-anthryl) pyrazole (ANP),a light-emitting,nonplanar molecule,self-assembl......
Mechanism of Gold(I)-catalyzed Diazo Cross-Coupling of Aryldiazoacetate with Vinyldiazoacetate:A DFT
Pyrazoles and their derivatives are vital components of material sciences,medicines and synthetic intermediates[1-3].Thu......
Mechanistic Study in Functionalization of Quinolines:Patterns of Radical Regioselective C-H Activati
Radical transformations are useful tools for the synthesis and modification of heterocycles.It is important to understan......
The storage and efficient conversion of energy is very important for modern society.Organic-inorganic perovskite solar c......
Two-layer ONIOM calculations combined quantum mechanics(QM)and molecular mechanics(MM)were performed to explore the bind......
Graphene has attracted extensive research interests recently due to its outstanding physical,chemical and electronic pro......
Preliminary Theoretical Study on the Interactions of Crowntetraalanylpeptide with Rb+,Sr2+,Cs+,and B
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Intermolecular Interactions and Thermodynamic Properties of 3,6-Diamino-1,2,4,5-tetrazine-1,4-dioxid
3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide (LAX-112) is one of the early used insensitive tetrazine explosives with its n......
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利用太赫兹时域光谱(THz-TDS)技术和密度泛函理论(DFT)模拟相结合的方法,研究了阿拉伯糖手性异构体在太赫兹波段的光谱特性。THz-T......
用密度泛函理论(DFT)中的B3LYP方法,在6-31G*基组上对GaNm(m=2-7)和Ga2Nm(m=3-6)中性和阴阳离子团簇的几何结构和振动光谱进行了系......
A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene:Electronic structure a
Heterojunction structure has been extensively employed for the design of novel catalysts.In the present study,density fu......
The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 01) were investigated through the ......
First-principle calculations as well as molecular dynamics simulations were used to do frequency calculation on opti......
Intramolecular hydrogen bonding interaction, a mechanism for the bridging linkages to exert electron
Seven diiron hexacarbonyl complexes,[Fe2(L)(CO)6] (L =two monothiolate or dithiolate ligans),as the mimics of the di......
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The development of new materials,having exceptional properties in comparison to existing materials is highly required fo......
Investigation of electronic,elastic,and optical properties of topological electride Ca3Pb via first-
Electrides are unique materials with the anionic electrons confined to the interstitial sites,expecting important ap-pli......
