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.
Hydrogen physisorption and selectivity in single-walled silicon carbon nanotubes: A grand canonical Monte-Carlo study
Journal of the Iranian Chemical Society (2016) 13(2)
Direct synthesis of PbO nanoparticles from a lead(II) Nano coordination polymer precursor: Synthesis, crystal structure, and DFT calculations of [Pb 2(dmp) 2(μ-N 3) 2(μ-ClO 4) 2] n with the First Pb 2-(μ- ClO 4) 2 unit
Zeitschrift fur Anorganische und Allgemeine Chemie (2012) 638(5)