Langenaeker W,Demel K,Geerlings P.Quantum-chemical study of the Fukui function as a reactivity index:Part 2,Electrophilic substitution on mono-subs tituted benzenes. J Mol Struct.(Theochem) . 1991Langenaeker, W, Demel, K, Geerlings, P (1991) Quantum-chemical study of the Fukui function...
福井函数(Fukui function)与双描述符(dual descriptor)是概念密度泛函理论框架下定义的非常流行的用于预测反应位点的方法,笔者之前写过很多相关文章,连同大量相关综述都汇总提供在了这里:《概念密度泛函综述和重要文献合集》(http://bbs.keinsci.com/thread-384-1-1.html)。如果读者对一般形式的福井函数和双描述符都...
This clinical trial aims to investigate whether the low treatment intensity (12 mL/kg/hr, low-dose hemodialysis/filtration) or the medium treatment intensity (25 mL/kg/hr, standard-dose hemodialysis/filtration) is more effective and safer for continuous renal replacement therapy in critically ill p...
where G is the connector group between the Lewis acidic site, a borane group, and the Lewis basic site, a phosphine fragment, is theoretically investigated through their Lewis acidity and Lewis basicity, as well as the location of the Fukui function and the shape of the molecular electrostatic...
2)condensed Fukui function凝聚Fukui函数 3)nucleophilic Fukui index亲核Fukui指数 4)Fukui-Ishibashi modelFukui-Ishibashi模型 英文短句/例句 1.Study of Stability in improved Fukui-Ishibashi Model改进Fukui-Ishibashi模型的稳定性研究 2.Being, serving as, or used as a model.模型的模型的,作为模型的,用作模...
import{useEffect,useState,useRef}from'react'import'./App.css'import{Amplify}from'aws-amplify'import{events}from'aws-amplify/data'importconfigfrom'./amplify_outputs.json'Amplify.configure(config)exportdefaultfunctionApp(){const[messages,setMessages]=useState([])const[room,setRoom]=useState('')constcou...
import{test}from"https://code4fukui.github.io/tape-es/tape.js";test('timing test',asyncfunction(t){t.plan(2);t.equal(typeofDate.now,'function');varstart=Date.now();awaitnewPromise((resolve)=>{setTimeout(function(){t.equal((Date.now()-start)/10>>0,100/10>>0);resolve();},10...
Quantum-chemical study of the Fukui function as a reactivity index: Part 2. Electrophilic substitution on mono-substituted benzenes. J. Mol. Struct.,234,329-342.Langenaeker W, Demel K, Geerlings P (1992) Quantum-chemical study of the Fukui function as a reactivity index: part 3. ...
In this work we investigate for the first time the influence of confinement on the Fukui function鈥攁 local reactivity index which can serve as an indicator of regioselectivity. A case study of two molecules (H2CO and C2H4) is presented, by employing a simple potential barrier approach ...
Discusses the application of density functional theory on tools used to describe chemical reactivity, with emphasis to Fukui function. Function as the central site reactivity index of density functional theory; Development of a maximum hardness principle; Consideration of changes in chemical potential to...