55 citations · 124 across the 7 of their papers we have counts for
7 papers
Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)
Sina Safaei, Parham Rezaee, An Ghysels
We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potenti…
Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-kB receptors based on machine learning and molecular docking
Parham Rezaee, Shahab Rezaee, Malik Maaza +1
Breast cancer, the second most prevalent cancer among women worldwide, necessitates the exploration of novel therapeutic approaches. To target the four subgroups of breast cancer "…
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study
Parham Rezaee, Shervin Alikhah Asl, Mohammad Hasan Javadi +5
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as…
First Principle Simulation of Coated Hydroxychloroquine on Ag, Au and Pt Nanoparticle as a Potential Candidate for Treatment of SARS-CoV-2 (COVID-19)
Parham Rezaee, Mahmood Akbari, Razieh Morad +3
The {\it{in vitro}} antiviral activity of Hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 from the first month of pandemic proposed these drugs as the appropriate…
A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
Parham Rezaee, Hamid Reza Naeij
In order to separate a mixture of hydrogen () and carbon dioxide () gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density f…
Modeling of Light Gases Purification and Carbon Dioxide Capture by 1B-3N and 1N-3B Defects
Parham Rezaee, Mohsen Tafazzoli
In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functio…
Graphenylene-1 Membrane: An Excellent Candidate for Hydrogen Purification and Helium Separation
Parham Rezaee, Hamid Reza Naeij
In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene--1 membrane for hy…