Anyone dealing with computational studies about surface chemistry, shape and toxicity of nanoparticles (more specifically gold nanoparticles), which software is good for beginner which is quite reasonable.
If you are interested in surface chemistry/toxicity of nanoparticles then you have to look at molecular dynamics study.
https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling
Something like Gromacs/Lammps/VMD. I have evaluated them more 10 years ago; there might be better solutions now.
Bonus: MD simulations are comprehensible and reasonable even for beginners.
LuMERICAL FDTD for optical properties and LUMERICAL DEVICE for electrical properties. If you want to apply these nanoparticles in photoelectrocic devices.
Thanks @Rehab, Is there anything to calculate fluorescence tuning etc?
If you are interested in surface chemistry/toxicity of nanoparticles then you have to look at molecular dynamics study.
https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling
Something like Gromacs/Lammps/VMD. I have evaluated them more 10 years ago; there might be better solutions now.
Bonus: MD simulations are comprehensible and reasonable even for beginners.
MNPBEM, a free matlab package for calculations of the optical properties of nanoparticles (cross sections, near-field, etc)
Dear Guillaume, Does this package consider the solvent effect and shapes of NPs?
Dear Muhammad,
Sorry for the belated reply. Yes it takes into account the shape of the nanoparticle and the refractive index of the surrounding medium to compute the optical properties of the nanoparticle.
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