2017 January 22
 
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 Welcome

WELCOME TO MOLECULAR SIMULATION LAB 


We are a research team interested in computational sciences including physics and chemistry. Our team are included professors, PhD and MSc students in Physics, Physical Chemistry, Chemical Engineering and biology. We perform molecular computations in the fields of density functional theory (DFT), molecular dynamics (MD) and monte carlo (MC) simulations. Computational studies of electronic and quantum transport of nano systems are also carried out in our group. All of collaborations in our interested fields which provided as research link are encouraged and accepted. We provide our experiences in the setting up and maintance of high-performace computing (HPC) clusters both on CPU and GPU based architectures. Furthermore, we organize workshops in order to training computational methods and softwares. A complete list of our services can be obtained from services link.



 
 Weekly Seminar
16/12/2014
Archive
 
 Lab News
09/12/2014
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An article titled “ A First Principles Study of Interaction of Water with Boron–Nitrogen Doped Adamantane Nano Block ” was published in journal of Computational and Theoretical Nanoscience
22/01/2015
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An article titled “ Ab Initio Study of Structure Pyridinium-Based Ionic Liquids and Derivatives ” was published in Quantum Matter
22/01/2015
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An article titled “Molecular Interactions in the Systems Composed of Curcumin, Water and Single-Walled Carbon Nanotube: A Molecular Dynamics Simulation Study” was published in journal of Computationa ...
22/01/2015
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An article titled "The adsorption of sulfur dioxide on TiO2 anatase nanoparticles: A density functional theory study” was accepted for publication in "Canadian Journal of Chemistry, NRC research pres ...
08/04/2015
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An article titled "Multi Switching Behavior of Hydrogen Passivated Silicene as Molecular Junction: A DFT-NEGF Approach” was published in journal of theoretical and computational chemistry"
09/04/2015
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An article titled “ The Quantum Transport of Pyrene and its Silicon-Dopped Variant: A DFT-NEGF Approach” was accepted for publication in Journal of computational electronics ((J Comput Electron))
14/04/2015
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An article titled "Improving the adsorption of sulphur trioxide on TiO2 anatase nanoparticles by N-doping: A DFT study” was accepted for publication in journal of theoretical and computational chemist ...
20/04/2015
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An article titled “Oxidized Armchair Graphene act as a VARISTOR nano-electronic device: DFT- NEGF computationms"accepted in Journal of Molecular Physics.
18/05/2015
Archive