Chemical Modelling

Volume 17

Hilke Bahmann, Jean Christophe Tremblay (Herausgeber)

Buch | Hardcover

200 Seiten

2022
Royal Society of Chemistry (Verlag)
9781839167416 (ISBN)

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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.

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.

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

Erscheinungsdatum	20.12.2022
Reihe/Serie	Specialist Periodical Reports - Chemical Modelling ; Volume 17
Verlagsort	Cambridge
Sprache	englisch
Maße	156 x 234 mm
Gewicht	605 g
Themenwelt	Mathematik / Informatik ► Informatik ► Theorie / Studium
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
ISBN-13	9781839167416 / 9781839167416
Zustand	Neuware