Dataset: Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems Data This directory contains data organized by folders, each corresponding to specific figures and tables from the study. Below is an overview of each folder: - Fig1: Data and plots related to the Workflow of the QM/MM method - Fig2: Water dimer energy curve data. - Fig3: . Polarization density plots. - Fig4_SF4_5: Contains data for Figure 4, and the supplementary information SF4, and SF5 of bulk water. - Fig5_SF9: Includes files for Figure 5 and Supplementary Figure 9 for Polarization density. - Fig6: Glucose and Palladium data. - FigSF1_2_3: Supplementary Figures 1, 2, and 3 for Hexamer studies. - FigSF6: Supplementary Figure 6 for Polarization density of glucose. - FigSF7: Supplementary Figure 7, for MoS2 interacting with liquid water. - FigSF8: Supplementary Figure Figure 8, for Polarization density of MoS2. - Tab_ST3_ST4: Tabulated data for Supplementary Tables ST3 and ST4, for Force analysis of Glucose, forces for dimer are included in Fig2 folder.