computational nanochemistrycomputational chemical physicsmolecular simulations
My field researches, including the use of molecular simulation methods such as GCMC, EMD, NEMD, ab initio MD and QM on materials with nano-meter sized pores, for instance nanotubes, fullerenes and macro-molecules such as polymers and MOFs. Efforts in this regard is that of using advanced molecular simulations and DFT calculations, some unknown properties of these materials mentioned that generally they are called smart-materials, be investigated and be reported. In fact, this type of research studies is about new properties of smart-materials. In this regard, we can investigate and calculate some properties such as adsorptivity, storage and transport properties of fluids through the nanoporous materials to increase our awareness and understanding to employ these materials better.
Investigation of protonation and decomposition of tyrosine by ion mobility spectrometry and DFT calculations
International Journal of Mass Spectrometry (2018) 430