4 citations · 4 across the 11 of their papers we have counts for
11 papers
Structural, electronic, and optical properties of 2D -graphdiyne from first-principles
Ashkan Shekaari, Mahmoud Jafari, Sana Afshar +1
The structural, electronic, and optical properties of monolayer -graphdiyne (-GDY) are systematically investigated using density-functional theory within the plane-wave pseud…
Electronic structure of SLSiN under charge density modulation
Ashkan Shekaari
First-principles density-functional theory calculations were carried out to assess how incremental unit-cell charging alters the electronic behavior of SLSiN (single-layer SiN$…
Electronic structure of molybdenene from first principles
Ashkan Shekaari, Mahmoud Jafari
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within…
Interaction between U-shaped amyloid beta fibril and semiconducting silicon nitride monolayer
Ashkan Shekaari, Mahmoud Jafari
Motivated by some recent works showing the ability of semiconducting monolayers to disintegrate the structures of biological fibrils, we have applied molecular dynamics (MD) simula…
Mechanical stretching of amyloid Abeta11-42 fibrils using steered molecular dynamics
Ashkan Shekaari, Mahmoud Jafari
Mechanical strength of amyloid beta fibrils has been known to be correlated with neuronal cell death. Here, we resorted to steered molecular dynamics (SMD) simulations to mechanica…
Biocompatibility of 2D Silicon Nitride: Interaction at the Nano-Bio interface
Ashkan Shekaari, Mahmoud Jafari
Determining potential abilities of nanostructures to induce toxicity to biological molecules is still a convoluted challenge in the realm of nanomedicine. Based on the unprecedente…
Theory and Simulation of the Ising Model
Ashkan Shekaari, Mahmoud Jafari
We have provided a concise introduction to the Ising model as one of the most important models in statistical mechanics and in studying the phenomenon of phase transition. The requ…
A concise introduction to molecular dynamics simulation: theory and programming
Ashkan Shekaari, Mahmoud Jafari
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer…
Temperature as perturbation in quantum mechanics
Ashkan Shekaari, Mahmoud Jafari
The perturbative approach was adopted to develop a temperature-dependent version of non-relativistic quantum mechanics in the limit of low-enough temperatures. A generalized, self-…
Thermodynamic equilibrium of biological macromolecules under mechanical constraints
Ashkan Shekaari, Mahmoud Jafari
Equilibrating proteins and other biomacromolecules is cardinal for molecular dynamics simulation of such biological systems in which they perform free dynamics without any external…
Temperature: The ignored factor in quantum mechanics
Ashkan Shekaari, Mahmoud Jafari
We have developed a theoretical formalism to introduce temperature as a parameter into the framework of non-relativistic quantum mechanics using the laws of classical thermodynamic…