DFTCalculations相关论文
Co-catalyst-free large ZnO single crystal for high-efficiency piezocatalytic hydrogen evolution from
Piezocatalytic materials have been widely used for catalytic hydrogen evolution and purification of organic contaminants......
Mechanism of water oxidation catalyzed by vitamin B12:Redox non-innocent nature of corrin ligand and
Vitamin B12 (macrocyclic cobalamin) has been recently reported to be capable of electrochemically cat-alyzing water oxid......
Theoretical investigation on the elusive biomimetic iron(Ⅲ)-iodosylarene chemistry: An unusual hydri
Introduction of iodosylarnes into biomimetic nonheme chemistry has made great achievement on iden-tification of the subt......
Oxygen dependent oxidation of trimethoprim by sulfate radical:Kinetic and mechanistic investigations
Trimethoprim (TMP) is a typical antibiotic to treat infectious disease,which is among the most commonly detected antibac......
Ammonia (NH3) is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitr......
Amorphous molybdenum sulfide mediated EDTA with multiple active sites to boost heavy metal ions remo
The rational design of strong affinity adsorbents for heavy metal ions removal remains a critical challenge for water tr......
Mechanism and selectivity of nickel-catalyzed [3 + 2] cycloaddition of cyclopropenones and α,β-unsat
Density functional theory calculations have been performed to investigate the nickel-catalyzed[3 + 2]cycloaddition of cy......
The dielectric constant (DC) is one of the key properties for detection of threat materials such as Improvised Explosive......
Grafting polymeric sulfur onto carbon nanotubes as highly-active cathode for lithium-sulfur batterie
Lithium-sulfur (Li-S) batteries are being explored as promising advanced energy storage systems due to their ultra-high ......
Due to the similar electronic structures with Pt,transition metal compounds are widely believed to behave Pt-like cataly......
Performance improvement of MXene-based perovskite solar cells upon property transition from metallic
The unique properties of MXenes that arise from terminated functional groups and oxidization of MXenes make them attract......
Black phosphorus as a bi-functional material for the entrapment of polysulfides for lithium-sulfur b
With the increasing demand for high capacity energy storage systems,a considerable amount of effort has recently been fo......
Herein,a novel molecule: p-phenyl dimethylammonium iodide(PDMAI)with ammonium group on both terminals is introduced....
Fabrication of mesoporous SiO2@SLS composite to remove organic pollutants:hydrogen bond-induced intr
We fabricated SiO2@SLS mesoporous adsorbent using a facile solution coating method by one step.SLS coating SiO2 enables ......
Difference in the photodegradation mechanisms of amoxicillin and cefotaxime antibiotics under visibl
β-lactam antibiotics are generally used for disease prevention in humans and animals.The antibiotics,which have been ex......
Transition-metal catalyzed C-H bond functionalization have emerged as a powerful synthetic method and been extensively r......
Allylmetal species are important intermediates in organic synthesis.[1] Recently, Stamatis E. Korkis and co-workers[2] f......
Pyridine-boryl Radicals as a Bifunctional “Reagent” for Synthesis of 4-Substituted Pyridines:A Combi
The pyridine core is an important class of structural unit found in pharmaceutical compounds and functional materials.Tr......
The molecular mechanistic insights into both nitroxyl organocatalysis in aerobic oxidation and pungent taste in food sci......
Mechanism of Unique Gold-Catalyzed Chemo-and Site-SelectiveC-H Functionalization of Phenols:A DFT St
A recent experimental study reveals that the gold-carbenes have an unprecedented chemoand site-selectivity toward the fu......
An efficient transition -metal free method for the preparation of α,β-unsaturated N-aryl ketonitrones under mild condi......
Supramolecular Rotators undergo several possible mechanisms which change their dipoles to induce ferroelectric switching......
Mechanism and Selectivity of Ru(Ⅱ)-and Rh(Ⅲ)-Catalyzed Oxidative Spiroannulation of Naphthols and Ph
The ruthenium-and rhodium-catalyzed oxidative spiroannulation of naphthols and phenols with alkynes[1] was investigated ......
High-Dimensional Atomistic Neural Network for Potential Energy Surface of HCl Intereacting with Au(1
Ab initio molecular dynamics(AIMD)simulations of molecule-surface interactions allow first-principles characterization o......
Effect of external electric field on crystalline structure and dielectric properties of Bi1.5MgNb1.5
Bismuth-based cubic pyrochlore materials have attractive dielectric properties,especially dielectric tunability.The Bi1.......
In-situ growth of CNTs encapsulating P-doped NiSe2 nanoparticles on carbon framework as efficient bi
Nickel diselenide(NiSe2)is a promising low-cost catalyst for both hydrogen evolution reaction(HER)and oxygen evolution r......
Palladium-catalyzed hydrosilylation of ynones to access silicon-stereogenic silylenones by stereospe
Hydrosilylation is one of the most important reactions in synthetic chemistry and ranks as a fundamental method to acces......
Coal structure is very complicated,and the insights of the macromolecular structure of coal are helpful for improvin......
Study of heteronuclear metal oxide clusters(HMOCs)that are promising models for the active sites on widely used mixe......
Chemically Functionalized Two-dimensional FerroelectricsMultiferroicsCombination of High-mobility Se
Ferroelectric semiconductors combining ferroelectricity with semiconductors remain elusive because most present-day ......
Understanding the molecular structure of HSW coal at atomic level:A comprehensive characterization f
In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using seve......
Mechanism and origin of diastereoselectivity of N-heterocyclic carbene-catalyzed cross-benzoin react
Herein, the origin of the diastereoselectivity of N-heterocyclic carbene (NHC)-catalyzed cross-benzoin reactions between......
Effects of guanidinium cations on structural, optoelectronic and photovoltaic properties of perovski
Guanidinium (GA) cations are intentionally introduced in MAPbl3 perovskite by considering its potential capability of st......
采用密度泛函量子化学计算方法获得了在RPA//B3LYP/6-311G(d,p)的理论水平上的二卤代乙腈和异二卤代乙腈的平衡几何构型、振动光谱......
