Published 2025
| Version v2
Data paper
Open
Dataset: Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Authors/Creators
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1.
Rutgers University–Newark
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2.
Jilin University
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3.
University of California, San Diego
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4.
Boise State University
Description
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_ST3_SF1: Water dimer energy curve data. Supplementary information: ST3, analytical vs Numerical Forces. SF2, QM/MM benchmarking.
- Fig3: . Polarization density plots.
- Fig4_SF5_7: Contains data for Figure 4, and the supplementary information SF5, and SF7 of liquid water.
- Fig5_SF6: Includes files for Figure 5 and Supplementary Figure 6 for Polarization density.
- Fig6_SF9: Glucose and Paladium data, and SF9 NAD analysis.
- FigSF2_3_4: Supplementary Figures 2, 3, and 4 for Hexamer studies.
- FigSF8: Supplementary Figure 8 for Polarization density of glucose.
- FigSF10_11: Supplementary Figure 10, for MoS2 interacting with liquid water and Supplementary Figure 11, for Polarization density of MoS2.
- Tab_ST4: Tabulated data for Supplementary Tables ST3 and ST4, for Force analysis of Glucose, forces for dimer are included in the Figure 2 folder.
Files
qmmm_data.zip
Files
(3.3 GB)
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