Hirshfeld surfaces were named after F.L Hirshfeld, whose “stockholder partitioning” scheme for defining atoms in molecules suggested to us an extension to defining a molecule in a crystal. Hirshfeld's original article on that partitioning10has attracted nearly 800 citations to date, more than … Visa mer Aakeröy and Beatty in a recent review2 noted that “predicting and controlling the competition between intermolecular forces such as weak and strong hydrogenbonds, halogen … Visa mer Fig. 2 compares the Hirshfeld surface for the molecule in form I of 2c4n with a fused sphere representation and with the 0.002 au isosurface of the ab initio electron density. As observed earlier for naphthalene and … Visa mer The present example of 2c4n provides us with five different molecular environments for comparison, and the resulting histogram is reproduced in Fig. 8. From this comparison it is … Visa mer Fig. 6 compares fingerprint plots for the four molecules in form II of 2c4n with that for form I. These plots convincingly demonstrate an important feature of the fingerprint plots: they … Visa mer WebbThe Hirshfeld surface (HS) is the area around a molecule in crystal space which separates two regions, that of the inner reference molecule from the outer neighboring molecules. The separation of space by the HS allows the analysis of intermolecular interactions of fingerprints in a crystalline medium [19,20].
利用密度泛函理论以及Hirshfeld Surface Analysis计算晶体分子的相 …
http://sobereva.com/252 Webbhirshfeld 中文是什么意思 发音: 用"hirshfeld"造句 "hirshfeld"怎么读"hirshfeld" in a sentence 中文翻译 手机版 希什菲尔德 "hirshhorn museum"中文翻译 赫希洪博物馆 … mami show video
Hirshfeld surface - ResearchGate
Webb25 dec. 2012 · Hirshfeld Surface Analysis 是用来做什么的 已有6人参与 在一些晶体文章中偶尔会见到Hirshfeld Surface Analysis 和Hirshfeld 2D Fingerprint plot（如配 … http://www.yydbzz.com/article/2024/1004-0781/1004-0781-37-1-12.shtml#:~:text=Hirshfel,%E5%A4%A7%E5%B0%8F%E5%8F%8A%E6%89%80%E5%8D%A0%E6%AF%94%E4%BE%8B%E3%80%82 WebbHirshfeld Surface Analysis和Fingerprint Plots是进行晶体内相互作用分析的重要手段和方法。 其实这些分析很容易去做，直接用CrystalExplorer软件点点鼠标就够了，并不像其他 … mam isolation