| 期刊全称 | A New-Generation Density Functional | | 期刊简称 | Towards Chemical Acc | | 影响因子2023 | Igor Ying Zhang,Xin Xu | | 视频video | | | 发行地址 | Summarizes some of the latest advances in the development of density functional approximations.Discusses the theoretical bases of the doubly hybrid density functionals (DHDFs).Demonstrates their funct | | 学科分类 | SpringerBriefs in Molecular Science | | 图书封面 |  | | 影响因子 | .A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements. covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.. | | Pindex | Book 2014 |
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发表于 2025-3-21 19:04:59
