Hydrogen Bond-Driven Order–Disorder Phase Transition in the Near-Room-Temperature Nonlinear Optical Switch [Ag(NH3)2]2SO4
YC Yang, X Liu, XB Deng, LM Wu, L Chen - Jacs Au, 2022 - ACS Publications
Herein, we report a near-room-temperature nonlinear optical (NLO) switch material,[Ag
(NH3) 2] 2SO4, exhibiting switching performance with strong room-temperature second …
(NH3) 2] 2SO4, exhibiting switching performance with strong room-temperature second …
Unveiling the first post-graphene member of silicon nitrides: A novel 2D material
A Shekaari, M Jafari - Computational Materials Science, 2020 - Elsevier
We have theoretically predicted a new two-dimensional allotrope of the silicon nitrides
family, being found during our effort to construct a nanosheet from the unit cell of hexagonal …
family, being found during our effort to construct a nanosheet from the unit cell of hexagonal …
Theory and simulation of the Ising model
A Shekaari, M Jafari - arXiv preprint arXiv:2105.00841, 2021 - arxiv.org
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 …
models in statistical mechanics and in studying the phenomenon of phase transition. The …
Phase-transition behavior of (H2O)n=1−4 few-body systems from Car–Parrinello molecular dynamics
A Shekaari, M Jafari - Phase Transitions, 2021 - Taylor & Francis
Car–Parrinello molecular dynamics simulations were applied to investigate phase-transition
behavior of (H 2 O) n few-body system for n= 1− 4 at BLYP-GGA level of density-functional …
behavior of (H 2 O) n few-body system for n= 1− 4 at BLYP-GGA level of density-functional …
Interaction between U-shaped amyloid beta fibril and semiconducting silicon nitride monolayer
A Shekaari, M Jafari - arXiv preprint arXiv:2403.10536, 2024 - arxiv.org
Motivated by some recent works showing the ability of semiconducting monolayers to
disintegrate the structures of biological fibrils, we have applied molecular dynamics (MD) …
disintegrate the structures of biological fibrils, we have applied molecular dynamics (MD) …
Electronic response of phagraphene membranes to excess charge carriers
A Shekaari, M Jafari - Solid State Communications, 2020 - Elsevier
We have investigated the technologically relevant, yet unmapped effect of excess charge
carriers on electronic structure and electric conductivity of phagraphene (PG) membranes …
carriers on electronic structure and electric conductivity of phagraphene (PG) membranes …
[PDF][PDF] POST-PROMD: an open-source POST-PROcessing
A Shekaari - 2024 - researchgate.net
In the present work, a new software, named POST-PROMD, has been developed, which is
capable of computing three main phase transition quantities including the Lindemann index …
capable of computing three main phase transition quantities including the Lindemann index …
[PDF][PDF] POST-PROMD: an open-source POST-PROcessing software for Molecular Dynamics simulations
A Shekaari - 2024 - academia.edu
In the present work, a new software, named POST-PROMD, has been developed, which is
capable of computing three main phase transition quantities including the Lindemann index …
capable of computing three main phase transition quantities including the Lindemann index …
Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions
Finite-sized boron nanomaterials have received little attention in comparison to their
graphene-like 2D boron analogues. It is with systems of precise atomic structures where the …
graphene-like 2D boron analogues. It is with systems of precise atomic structures where the …