Densityfunctionalcalculations相关论文
Chemical doping is verified to be a promising strategy to regulate local electron distribution and further promote the p......
The hollow cavity of fullerenes is an ideal host for the stabilization of a variety of otherwise unstable metallic clust......
Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt Nanocluster:Insights from M
As a common electrocatalytic system,Au-Pt alloy particles are often prepared as Au-core-Pt-shell (Au@Pt) to make full us......
Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Invalidity of excited-state proton tran
Fluorine is an important trace element of human body and exists widely in our daily life.Thus fluoride detection is impo......
Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and α-H Abstraction on
Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been c......
DFT Study on the Roles of Calcium and Its Coordination Variation Play in the Mechanism of Diisopropy
Catalytic mechanism of diisopropyl fluorophosphatase from Loligo vulgarisis investigated using the hybrid density functi......
Mechanism Insights of Ethane C-H Bond Activations by Bare [FeⅡI=O]+:Explicit Electronic Structure An
Alkane C-H bond activation by various catalysts and enzymes has attracted considerable attention recently but many issue......
Mechanism of Benzene Hydroxylation by High-Valent Bare Feiv=O2+:Explicit Electronic Structure Analys
The conversion of benzene to phenol by high-valent bare FeO2+ was explored using density functional theory method compre......
Mechanism Insights of Ethane C-H Bond Activations by Bare [FeⅢ=O]+:Explicit Electronic Structure Ana
Alkane C-H bond activation by various catalysts and enzymes has attracted considerable attention recently but many issue......
Theoretical Study of Oxidation of Methane to Methanol Mediated by a Bis(μ-oxo)Cu(Ⅱ)Cu(Ⅱ)Cu(Ⅲ)Tricopp
In this study,hybrid density functional theory[1] is used to study oxidation of methane to methanol mediated by the [Cu......
Mechanism and Selectivity of Rh(Ⅲ)-catalyzed Annulation of Enaminones with Alkynes:A Computational S
Rh(Ⅲ)-catalyzed coupling of enaminones with alkynes leading to naphthalene have been investigated by DFT calculations t......
PT-PP20:Homogeneous and Heterogeneous Chiral Michael addition Reaction with Bifunctional Organocatal
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Aromaticity is a fundamental concept with ever-increasing diversities in chemistry.According to Hückels and Bairds rule......
Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reductio
The design and discovery of high-performance metal-free catalytic materials for oxygen reduction reaction(ORR)electrocat......
Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-dependent Lactate Racemase(LarA):Inter
Recently,a lactate racemase was discovered as a new Ni-dependent enzyme with a unique tethered NAD-like cofactor.[1] We ......
Main observation and conclusionrnThe steric and electronic properties of N-heterocyclic carbenes (NHCs) can be modified ......
Covalency and ionicity are key concepts in chemical science.Here we report a systematic investigation of the electro......
Catalytic reactions of zeolites mainly occurring at their acid sites are associated with both the host structures an......
Three alkali metal lead orthophosphates,APbPO4(A = K,Rb,Cs),have been synthesized by conventional solid-state reacti......
Fluorine is the most important trace element of human body and exists widely in our daily life.1 Thus fluoride detec......
Prostaglandins (PG) and thromboxane A2 are physiologically active substances derived from arachidonic acid.PGD2 and ......
Copper catalysts supported on metal oxides display unique efficiency and selectivity in catalyzing glycerol hydrogenolys......
Chalcogenirenium cations,featuring an unsaturated three-membered organic ring,are limited but known to be synthesizable ......
