Quantum Chemistry

1. Applications
   1. Drug Design
      1. Structure-Based Drug Design
         1. Molecular Docking
            1. Binding Affinity Predictions
            2. Flexible and Rigid Docking Approaches
         2. Quantitative Structure-Activity Relationship (QSAR)
            1. Descriptor Calculations
            2. Statistical Modeling
         3. Pharmacophore Modeling
      2. Ligand-Based Drug Design
         1. Comparative Molecular Field Analysis (CoMFA)
         2. 3D-QSAR Techniques
         3. Homology Modeling
      3. ADME-Tox Predictions
         1. Absorption, Distribution, Metabolism, Excretion
         2. Toxicity Prediction & Virtual Screening
   2. Material Science
      1. Electronic Materials
         1. Semiconductor Design
            1. Band Structure Calculations
            2. Doping Effects
         2. Conductive Polymers
            1. Charge Transport Analysis
         3. Nanoelectronics
            1. Graphene and Carbon Nanotubes
      2. Photonic Materials
         1. Light-Matter Interaction
         2. Optical Properties Prediction
         3. Photovoltaic Materials
            1. Solar Cell Efficiency Enhancements
      3. Catalysts
         1. Catalytic Mechanism Exploration
         2. Design of Homogeneous and Heterogeneous Catalysts
         3. Green Catalysis Techniques
      4. Sensors
         1. Chemical and Biological Sensors
            1. Detection Mechanisms
            2. Sensitivity Optimization
   3. Catalysis
      1. Enzyme Catalysis
         1. Reaction Mechanisms
         2. Enzyme Engineering
      2. Homogeneous Catalysis
         1. Organometallic Catalysts
         2. Ligand Effects on Catalysis
      3. Heterogeneous Catalysis
         1. Surface Reactions
         2. Catalyst Support and Promoters
         3. Kinetics and Mechanisms
      4. Photocatalysis
         1. Light-Driven Reactions
         2. Semiconductor-Based Photocatalysts
   4. Environmental Chemistry
      1. Atmospheric Chemistry
         1. Pollutant Degradation
         2. Climate Modeling
      2. Water Treatment
         1. Contaminant Removal Technologies
         2. Membrane-Based Desalination
      3. Renewable Energy Solutions
         1. Biofuels Production
         2. Hydrogen Fuel Cells
      4. Environmental Monitoring
         1. Analytical Techniques for Environmental Pollutants
         2. Biosensors for Environmental Monitoring