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… Mehr…
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 chemistsâ?? 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. Books > Chemistry eBook, Springer Shop<
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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… Mehr…
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 chemistsâ?? 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. Books > Chemistry eBook, Springer Shop<
new in stock. Versandkosten:zzgl. Versandkosten. (EUR 0.00)
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Detailangaben zum Buch - New Directions in the Modeling of Organometallic Reactions
EAN (ISBN-13): 9783030569969 Erscheinungsjahr: 2020 Herausgeber: Springer International Publishing
Buch in der Datenbank seit 2021-10-28T20:45:07+02:00 (Vienna) Detailseite zuletzt geändert am 2021-10-28T20:45:07+02:00 (Vienna) ISBN/EAN: 9783030569969
ISBN - alternative Schreibweisen: 978-3-030-56996-9 Alternative Schreibweisen und verwandte Suchbegriffe: Titel des Buches: organometallic
Daten vom Verlag:
Autor/in: Agustí Lledós; Gregori Ujaque Titel: Topics in Organometallic Chemistry; New Directions in the Modeling of Organometallic Reactions Verlag: Springer; Springer International Publishing 269 Seiten Erscheinungsjahr: 2020-11-05 Cham; CH Sprache: Englisch 309,23 € (DE) 317,90 € (AT) 354,00 CHF (CH) Available IX, 269 p. 1 illus.
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. Overview of the expanding computational treatment of organometallic systems toward new directions in this field Describes the potentiality of recent theoretical and methodological computational developments applied to organometallics Presents possibilities in the application of computational methods to organometallic systems
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