9783030569952 - New Directions in the Modeling of Organometallic Reactions: 67 (7 risultati)

Condizione: New. In.

Buch. Condizione: Neu. Druck auf Anfrage Neuware - Printed after ordering - This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods).Given the broad interest and extensiveapplication that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.

Hardcover. Condizione: Brand New. 278 pages. 9.25x6.10x0.83 inches. In Stock.

Condizione: new. Questo è un articolo print on demand.

Condizione: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Overview of the expanding computational treatment of organometallic systems toward new directions in this fieldDescribes the potentiality of recent theoretical and methodological computational developments applied to organometallics.

Buch. Condizione: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods).Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists. 280 pp. Englisch.

Buch. Condizione: Neu. This item is printed on demand - Print on Demand Titel. Neuware -Given the broad interest and extensiveapplication that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 280 pp. Englisch.