Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.
Spis treści
Towards Predictive Computational Catalysis – A Case Study of Olefin Metathesis with Mo Imido Alkylidene N-heterocyclic Carbene Catalysts;Quantum-derived Embedding Schemes for Local Excitations;Natural-orbital Representation of Molecular Electronic Transitions;Developing Electron Dynamics into a Tool for 21st Century Chemistry Simulations;Recent Advances in Theoretical Attosecond Chemistry;Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations
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