Synthesis, single-crystal structure and magnetic properties of a 2D coordination compound [Ni(1,3-ADA) (H2O)](n) (1) is reported which exhibits tunable magnetic behavior based on dehydration-rehydration. 1 shows ferromagnetic ...

Using constant-temperature ab initio molecular dynamics simulation we demonstrated a way to insert extended line defects (ELDs) at the grain boundary in hybrid graphene and boron nitride nanoribbons (BNCNRs) as well as in ...

Using ab-initio numerical methods, we explore the spin-dependent transport and thermoelectric properties of a spin-crossover molecule (i.e., iron complex of 2-(1H-pyrazol-1-yl)-6-(1H-tetrazole-5-yl) pyridine) based ...

Line defects in two-dimensional (2D) materials greatly modulate various properties of their pristine form. Using ab initio molecular dynamics (AIMD) simulations, we investigate the structural reconstructions of different ...