| 书目名称 | New Directions in the Modeling of Organometallic Reactions |
| 编辑 | Agustí Lledós,Gregori Ujaque |
| 视频video | |
| 概述 | Overview of the expanding computational treatment of organometallic systems toward new directions in this field.Describes the potentiality of recent theoretical and methodological computational develo |
| 丛书名称 | Topics in Organometallic Chemistry |
| 图书封面 |  |
| 描述 | 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.. |
| 出版日期 | Book 2020 |
| 关键词 | computational organometallics; organometallic chemistry; Computational modeling of reactions; Density F |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-030-56996-9 |
| isbn_softcover | 978-3-030-56998-3 |
| isbn_ebook | 978-3-030-56996-9Series ISSN 1436-6002 Series E-ISSN 1616-8534 |
| issn_series | 1436-6002 |
| copyright | Springer Nature Switzerland AG 2020 |
发表于 2025-3-21 18:02:06
