[ADF列表]纳米粒子理论计算

Alexei Yakovlev. yakovlev在scm.com
星期二2016年8月20日18:21:56

Hi Jamuna,

Besides DFT, there may be a bunch of possibilities to calculate 
nanoparticles depending on the properties you are interested in, size 
and composition of the particles, and your computing budget: other 
(non-DFT) ab initio, approximate DFT (e.g. DFTB), semiempirical (e.g. 
MOPAC) or forcefield-based methods.

Kind regards,

Alexei


On 20/09/2016 14:10, Jamuna Vaishnav wrote:
> Hello everyone
>
> I need ask it is possible to study Nanoparticles with are capped by 
> ligands by some computational method. I have show one DFT calculation 
>  but i need some other method (software/calculation) by which i can study.
>
>
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