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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
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An book titled “ The intraction of curcumin withTio2 nanoparticles : MD- DFT approach” was published in LAP LAMBERT Academic publishingby Amirali Abbasi , Masoumeh Ighaei Bonab and Jaber Jahanbin Sard ...
16/02/2017
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An article titled “ N-doped TiO 2 anatase nanoparticles as a highlysensitive gas sensor for NO 2 detection: insightsfromDFTcomputations in EnvironmentalScienceNano journal
16/02/2017
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An article titled “ Adsorption and immobilisation of human insulin on graphene monoxide, silicon carbide and boron nitride nanosheets investigated by molecular dynamics simulation” was published in ...
16/02/2017
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An article titled “Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT"accepted in Journal of Computational and Theoretical Chemistry ...
16/02/2017
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An book titled “ Improving nitrogen oxides and ammonia gas sensing capabiliteis TIO2” was published in LAP LAMBERT Academic publishingby Amirali Abbasi and Jaber Jahanbin Sardroodi
15/02/2017
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An article titled “ The adsorption of SO 2 on TiO 2 anatase nanoparticles: a density functional theory study” was published in NRC research press journal
14/02/2017
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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
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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 “ 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 "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
Archive