Video Tutorials

Summary of Video Tutorials   |   视频教程总结

  1. A Quick Introduction    |    镧系配合物构建软件快速介绍
  2. Easy Start Guide    |    快速入门指南
  3. Selecting a Set of Ligands to Build the Complex    |    选择配体组以构建配合物
    • Denticity Choice
    • Select Ligands one-by-one
      • By the Short Identifier
      • By the Molecular Formula
      • By the Name
      • By the Charge
      • By a Combination of Options
      • Viewing Ligand
      • How to Add a New Ligand to the Complex
      • Removing Ligands from the List of Selected Ligands
  4. How to Add a New Ligand to the Database    |    如何向数据库添加新配体
  5. The Complex Build Algorithm    |    用于构建镧系元素配合物的 Complex Build 算法
    • Ligand Degrees of Freedom
    • Hinge Angles
      • Orientation
      • Distance
      • Placement
      • Shape
    • Geometry Optimization
      • Minimizing
        • Coordination Warp
        • Steric Congestion
        • Crowding
      • Stopping Optimization
      • Reoptimizing Structure
    • Parameters for Geometry Optimization
      • Hinge Angles Only. Orientation, Distances, Placement, and Shape Choice are Conserved
      • Orientation and Distances Only. Placement and Shape Choice are Conserved
      • Orientation and Placement. Shape Choice is Conserved
      • Orientation and Placement. Shape Choice is Conserved. Global Minimum Search
        • Select a Shape
          • Ligand Placement Default
            • Select a Point Group
              • Select a Specific Permutation
          • Choosing the Ligands' Placements
            • Placing a Monodentate Ligand
            • Placing a Bidentate Ligand
            • Binding a Ligand
            • Autobinding Ligands
            • Reseting the Ligands' Placements
    • Orientation, Placement, and Shape
    • Orientation, Placement, and shape. Global minimum search
  6. Thermally Distinguishable Polyhedral Shapes    |    热可分辨的多面体形状
    • Coordination Environments at Finite Temperature
      • Structural Disorder and Thermal Ellipsoids
      • Geometric Limits vs. Structural Fluctuations
    • Mathematical Foundations of Polyhedral Shapes
      • Steinitz's Theorem and 3-Connected Planar Graphs
      • Polyhedral Graphs for Coordination Numbers 6 and 7
      • Geometric Optimization under Crowding Potential
    • The TDPS Framework
      • Incorporation of Thermal Smearing
      • Thermally Indistinguishable vs. Distinguishable Geometries
    • Hexacoordination
      • The Five TDPS for Six-Coordinate Complexes
      • The Digonal Anticupola (DAC6)
        • Crystallographic Database Reclassification
        • Infrared Spectroscopy Evidence
    • Heptacoordination
      • The Fourteen TDPS for Seven-Coordinate Complexes
      • Emergence of Chiral Geometries
  7. Decision Trees for Metal-Centered Chirality    |    金属中心手性的决策树
    • The Overlooked Chirality Problem
      • Beyond Carbon: Chirality at Higher Coordination Numbers
      • Topological and Structural vs. Compositional Handedness
    • Impact of Metal-Centered Chirality
      • Circularly Polarized Luminescence (CPL) and OLEDs
      • Biosensing, Molecular Recognition
      • Security Inks
    • The Decision Tree Framework
      • Binary Rules for Fast Classification
      • Ligand Labels and Classification
    • Practical Applications and Examples
      • The Tetrahedral Case (T-4, CN-4)
      • The Square Antiprismatic Case (SAPR-8, CN-8)
      • High Chiral-at-Metal Probability Clusters
    • Experimental Validation
      • Cambridge Structural Database (CSD) Analysis
      • Predominance of Metal-Centered Chirality in High Coordination Numbers Complexes
      • Spontaneous Chiral Resolution in Crystal Assemblies
    • Automation and Software Integration
      • Complex Build Software Workflow
      • Automatic Stereoisomer Mapping and Enantiomer Inversion