Computational Design and Self-Assembly Synthesis of Borazine-Based Free-Standing Molecular-Thick Films: Computational Data and Plots' Raw Data

Computational_Data: 1) DFT-based_Data: DFT_Geom_Opt: DFT geometry optimized coordinates for borazine 1, 2, 3, and 4 for the monomer and dimer configurations in .pdb format. TD-DFT_Geom_Opt: TD-DFT geometry optimized coordinates for borazine 2 for ground and excited states, S0 and S1, respectively, in Gaussian .pdb format. 2) MD-based_Data: OPLS-AA_force_field_parameters: OPLA-AA force field parameters for borazine 1, 2, 3, and 4 in .txt format. 300K_production_run_MD: Final MD trajectory and configuration from production runs of each equilibrated system at 300 K for borazine 1, 2, 3, and 4 in .xtc and .pdb formats, respectively. 300K_surface_pressure_production_run_MD: Final MD configuration from production runs of each equilibrated system at 300 K and different surface pressure (0.25, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 mN/m for borazine 2 in gro format, respectively. Plots_Raw_Data: Files in .xlsx format with the raw data for the corresponding plots in each figure mentioned. Figure 3e.xlsx. Figure 3f.xlsx. Figure 3g.xlsx. Figure 3h.xlsx. Figure 4c.xlsx. Figure 5b.xlsx. Figure 6a.xlsx. Figure 6b.xlsx. Figure S2.xlsx. Figure S12.xlsx. Figure S13a.xlsx. Figure S13b.xlsx. Figure S14.xlsx. Figure S15.xlsx. Figure S18c.xlsx. Figure S18f.xlsx. Figure S18i.xlsx. Figure S19.xlsx.