Tag: MXene

Introduction According to the global cancer statistics 2018, breast cancer has the highest global incidence (28.9%) and mortality rates (23.0%) in women.1 Chemotherapy, as a mainstay in clinical breast cancer treatment, is limited by severe side-effects resulting from the nonspecific drug distribution in the human body.2–4 What is worse, a…

Hello All, I created a Ti2CO2 monolayer (MXene)  that I will attach as an xyz file. I want to run GEO_OPT on this structure with periodic boundary conditions only in the XY directions. In my output RESULTS file  the first SCF converges in 106 steps, but then the file is…