DFTcalculation相关论文
We report the synthesis of nitridation-induced NiFe-MOF through post-synthetic functionalization of ter-minal ligand in ......
乙醇由于具有无毒、理论能量密度高、易存储等优点,被广泛用于直接醇类燃料电池研究.乙醇电氧化是直接醇类燃料电池中重要的阳极反......
在浮选过程中,萤石的表面性质经常会受到溶解脉石组分(例如:方解石)的影响.采用OHA作为捕收剂,对有无方解石上清液时进行微浮选测......
Although there have been many reports of metal doping to ameliorate the drawbacks of hematite as the photoanode for wate......
Construction of surface lattice oxygen in metallic N-CuCoS1.97 porous nanowire for wearable Zn-air b
Achieving high activity and stability oxygen evolution reaction (OER) catalysts to optimize the efficiency of metal-air ......
A simple template-free method for the synthesis of ZnS-In2S3 solid solution and the enhanced visible
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The adsorption of sodium salicylate on goethite or hematite surfaces was investigated by Fourier transform infrared spec......
Recent rapid development of perovskite solar cells is revolutionizing the third generation photovoltaic research field,w......
Theoretical study on the Seperation Mechanism of AmⅢ/NdⅢ by Bis(o-trifluoromethyl)phenyl]dithiophosp
The partitioning and transmutation(P&T)strategy has been extensively used in processing high-level liquid waste(HLLW),wh......
Establishment of an Acidity Scale for Chiral Phosphoric Acids and Derivatives with the Computational
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2D-and 3D-QSAR studies on a novel series of ethynyl-3-quinolinecarbonitriles acting as Src inhibitor
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Mechanistic insights into rapid oxidative detoxification of nerve agent VX simulant by polyoxoniobat
Nerve agent VX is one of the most toxic chemical warfare agents(CWAs)and its selective and rapid removal remains a big c......
Boron Dipyrromethane(Bodipy)is one of the most investigated fluorophores,which has been widely used in fluorescent sensi......
First principle density functional theory calculations are used to study the chiral self-assembly of phenylalanine on Au......
Systematic strategy for studying the structure-property relationships of modular Cu2+ fluorescent pr
Selective recognition and detection of cations by receptors have attracted a significant amount of attention in chemistr......
A binuclear Cu(Ⅰ) complex[Cu(PCNP)(mepypz)]2(BF4)2 (1,PCNP =2,6-bis(diphenylphosphine)-benzonitrile,mepypz =2-methyl-6-......
Multi-scaled Theoretical Investigation on Dipeptides-TPPS Co-assembly in Aqueous Solvent for a Molec
Spontaneity of hierarchical self-assembly has brought about not only ingenuity into the preparation of complex micro......
A tetradecanuclear polyoxofluorovanadate cluster with [V10O20] ladder and fragments,and unusual elec
A rare tetradecanuclear polyoxofluorovanadate cluster with 1-methylimidazole,containing mixed-valence [V14O36F2L2]6-......
当稳定时在 CH2Cl2，己或 THF 面对 MeOH， triarylphosphine 链烯的自我支持的 dimerization 1，为催化 Pd 的反应的 ligand，生产了不平......
[As3M(As3Pb3)]3-(M =Nb,Ta):Ternary Heterometallic Clusters with Early Transition Metal Atoms and Aro
Main observation and conclusionrnTwo ternary clusters,[As3Nb(As3Pb3)]3-1 and [As3Ta(As3Pb3)]3-2,were directly extracted ......
Li metal,possessing advantages of high theoretical specific capacity and low electrochemical potential,is regarded as th......
In this work, the unique starlike La-doped ZnO-SiO2 photocatalysts were constructed by an evaporation and calcination me......
采用密度泛函理论（DFT）方法，研究了杨梅酮的分子结构、电子结构和羟基离解焓，并探讨了杨梅酮与CHsOO·自由基发生反应的抗氧化机理......
