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Learning Design Rules for Catalysts through Computational Chemistry and Machine Learning
The study of transition metal catalysts with computational chemistry is essential to identify reactive intermediates and mechanisms, …
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Section Introduction: Molecular Interactions and Catalysis
Catalysts, be they molecular, heterogeneous, or enzymatic, greatly accelerate chemical transformations. Computational chemistry plays a …
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Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics
Quantum mechanics/molecular mechanics (QM/MM) methods have become widely used for computational modeling of enzyme structure and …
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Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics
Modeling Mechanochemistry from First Principles
This chapter first defines fundamental concepts governing chemical transformation on a potential energy surface (PES). Then, it …
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Modeling Mechanochemistry from First Principles
Electronic Structure and Reactivity of Transition Metal Complexes
Transition metals are ever-present as reactive centers in biological and inorganic catalytic cycles. However, the open-shell character …
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