About

Applying state-of-the-art computational chemistry techniques to quantify, explain and predict atomistic details, physical, and chemical properties. Extensive knowledge in separation technologies, membranes, drug delivery and bioengineering, Density Functional Theory (DFT, TDDFT, and plane wave), post-Hartree–Fock methods (SCS-MP2, coupled cluster), and hybrid methods (QM/MM), Molecular dynamics (MD), GPU accelerated, and free energy of perturbation (FEP), Designed, implemented, and optimized high performance computing clusters (CPU & GPU),  Process design

Education

Molecular insight into COF monolayers for urea sorption in artificial kidneys

Authors:  Ahmad Miri Jahromi; Mohammad Khedri; Mehdi Ghasemi; ...  Nima Rezaei; see more

Published:Jun 2021 in Scientific Reports

DOI: 10.1038/S41598-021-91617-1

beta-Amyloid Targeting with Two-Dimensional Covalent Organic Frameworks: Multi-Scale In-Silico Dissection of Nano-Biointerface

WEB OF SCIENCE

Authors:  Maleki, Reza; Khedri, Mohammad; Rezvantalab, Sima; ...  Shahbazi, Mohammad-Ali; see more

Published:Apr 2021 in Chembiochem

DOI: 10.1002/CBIC.202100075

Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach

WEB OF SCIENCE

Authors:  Zandi, Pegah; Ghasemy, Ebrahim; Khedri, Mohammad; ...  Jahromi, Ahmad Miri; see more

Published:Mar 2021 in ACS Omega

DOI: 10.1021/ACSOMEGA.0C06118

Simultaneous doxorubicin encapsulation and in-situ microfluidic micellization of bio-targeted polymeric nanohybrids using dichalcogenide monolayers: A molecular in-silico study

WEB OF SCIENCE

Authors:  Maleki, Reza; Khedri, Mohammad; Malekahmadi, Donya; ...  Shahbazi, Mohammad-Ali; see more

Published:Mar 2021 in Materials Today Communications

DOI: 10.1016/J.MTCOMM.2020.101948

Potential treatment of Parkinson's disease using new-generation carbon nanotubes: a biomolecular in silico study

WEB OF SCIENCE

Authors:  Alimohammadi, Ehsan; Nikzad, Arash; Khedri, Mohammad; ...  Maleki, Reza; see more

Published:Feb 2021 in Nanomedicine

DOI: 10.2217/NNM-2020-0372

Novel pH-responsive nanohybrid for simultaneous delivery of doxorubicin and paclitaxel: an in-silico insight

WEB OF SCIENCE

Authors:  Alimohammadi, Ehsan; Maleki, Reza; Akbarialiabad, Hossein; Dahri, Mohammad 

Published:Feb 2021 in BMC Chemistry

DOI: 10.1186/S13065-021-00735-4

Composition and surface chemistry engineering of graphene grafting chitosan for stimuli-responsive cancer therapy; an in-silico study

Authors:  Mohammad Dahri; Samira Sadat Abolmaali; Mozhgan Abedanzadeh; ...  Reza Maleki; see more

Published:Jun 2021 in Informatics in Medicine Unlocked

DOI: 10.1016/J.IMU.2021.100627

Authors:  Miri Jahromi, Ahmad; Zandi, Pegah; Khedri, Mohammad; ...  Tayebi, Lobat; see more

Published:May 2021 in Journal of Materials Science: Materials in Medicine

DOI: 10.1007/S10856-021-06525-7

 ■ Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

Publisher ‎‏‎‏‎‏ : ‎‏‎‏‎‏ Springer US

Date ‎‏‎‏‎‏ : ‎‏‎‏‎‏  2020

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://link.springer.com/article/10.1007/s11095-020-02881-1

 ■ Potential Treatment of Parkinson's Disease Using Last-Generation Carbon Nanotubes: a Bimolecular In-Silico Study

Publisher ‎‏‎‏‎‏ : ‎‏‎‏‎‏ BMC

Date ‎‏‎‏‎‏ : ‎‏‎‏‎‏  2020

Molecular engineering of the last-generation CNTs in smart cancer therapy by grafting PEG-PLGA-riboflavin

Authors:  Sohrabi, Somayeh; Khedri, Mohammad; Maleki, Reza; Moraveji, Mostafa Keshavarz 

Published:Nov 2020 in RSC Advances

DOI: 10.1039/D0RA07500K

 ■ Molecular dynamics simulation of Doxorubicin loading with N-isopropyl acrylamide carbon nanotube in a drug delivery system

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.sciencedirect.com/science/article/abs/pii/S0169260719319029

 ■ Molecular Insight into the Smart Functionalized TMC-Fullerene Nanocarrier in the pH-Responsive Adsorption and Release of Anti-Cancer Drugs

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.sciencedirect.com/science/article/abs/pii/S1093326320304496

 ■ An Insight into The Role of Riboflavin Ligand on the Self-assembly of Poly (lactic-co-glycolic acid)-based Nanoparticles, A Molecular Simulation and Experimental Approach

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://pubs.rsc.org/en/content/articlelanding/2020/sm/d0sm00203h/unauth#!divAbstract

 ■ pH-sensitive loading/releasing of doxorubicin using single-walled carbon nanotube and multi-walled carbon nanotube: A molecular dynamics study

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.sciencedirect.com/science/article/abs/pii/S0169260719317766

 ■ Ph-sensitive co-adsorption/release of doxorubicin and paclitaxel by carbon nanotube, fullerene, and graphene oxide in combination with n-isopropylacrylamide: a molecular …

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.mdpi.com/2218-273X/8/4/127

 ■ Thermal conductivity of Water-based nanofluids: Prediction and comparison of models using machine learning

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.sid.ir/en/Journal/ViewPaper.aspx?ID=363206

 ■ Modeling of chloride ion separation by nanofiltration using machine learning techniques

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

http://www.ijnnonline.net/&url=http://www.ijnnonline.net/article_3890.html

 ■ Simultaneous production and utilization of methanol for methyl formate synthesis in a looped heat exchanger reactor configuration

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

https://www.sciencedirect.com/science/article/abs/pii/S1003995311604179

 ■ Modeling Chloride Ion Removal from Gas Condensates by Nanofiltration Membrane Separation

Link ‎‏‎‏‎‏ : ‎‏‎‏‎‏

http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.687.4054&rep=rep1&type=pdf