2017 March 27
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We interested on the theoretical and computations sciences. Theoretical and Computational studies in chemical and physical sciences are of very high importance. At the present time we focus on the following fields of theoretical and computational chemical, physical and biological sciences.


  1. Electronic Structure

    1. Ab initio computations and engineering of electronic structure of nanoparticles and individual molecules in order to design novel and efficient adsorbents, sensors and nano-electronic devices

    2. Potential Energy Suface (PES) scanning in order to force-field parametrization of pharmaceutical molecules and periodic and non-periodic nanopartices needed for molecular sinulations

    3. ab initio based study of interactions between nanoparticles and pharmaceutical / pollutant molecules in order to optimize and design novel and efficient drug delivery / polutant sensors and removers process and systems

  2. Quantum Transport

    1. ab initio equilibrium + nonequilibrium methods study of electronic / spin transport of nano and molecular devices in order to design nanoelectronic devices, circuits and instruments.

    2. Ab initio + nonequilibrium based engineering of the electronic and the spin transport properties in order to the improvement of the existing nanoelectronic devices.

  3. Fluids and Ions in Nanochannel and Nano-Confined State

    1. molecular simulations of water desalination, sweetening and removing of the ions from the water by using the nano sheets, nano tubes, nano pores and nano-channeled membranes.

    2. Molecular simulations of phase equilibria of the solvents and fluids used in gas sweetening like methyldiethanolamin+water+H2S, ionic liquids+watrer+Alkanolamin+H2S and so on.

  4. Protein Dynamics

Molecular dynamics simulations of interactions of target-ligand including protein-drug, enzym-inhibitor, recepto-pharmaceutical molecules

  1. Computational Drug Design

    1. Solubilities of pharmaceuticals in water

    2. Pharmacophor modeling

    3. Property-Quality relationship and optimization of the drug properties using the structural changes