| 书目名称 | Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme |
| 副标题 | Investigating Photoe |
| 编辑 | Maximilian Scheurer |
| 视频video | |
| 概述 | Outlines the theoretical foundations of PE and ADC and the combination of both methods |
| 丛书名称 | BestMasters |
| 图书封面 |  |
| 描述 | Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule’s excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination of both methods, termed PE-ADC. The accuracy of PE-ADC is tested, and the charge-transfer (CT) excitation in the dodecin protein is studied. This book presents a comprehensive elaboration on the new PE-ADC method and a state-of-the-art application of PE-ADC to a photo-biochemical process. |
| 出版日期 | Book 2020 |
| 关键词 | Computational Chemistry; Theoretical Chemistry; Photochemistry; Excited States; Embedding Methods; Polari |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-658-31281-7 |
| isbn_softcover | 978-3-658-31280-0 |
| isbn_ebook | 978-3-658-31281-7Series ISSN 2625-3577 Series E-ISSN 2625-3615 |
| issn_series | 2625-3577 |
| copyright | The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Fachmedien Wies |
发表于 2025-3-21 19:34:02
