New Directions in the Modeling of Organometallic Reactions

What Makes a Good (Computed) Energy Profile?- Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations.- Artificial Force Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions.- DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry.- A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry.- Computational Modeling of Selected Photoactivated Processes.- Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches.- Dealing with Spin States in Computational Organometallic Catalysis.- Characterizing the Metal Ligand Bond Strength via Vibrational Spectroscopy: The Metal Ligand Electronic Parameter MLEP.