密度功能理论相关论文
采用基于DFT(密度功能理论)的全新量子力学方法和弥散粒子动力学(DPD)方法对增稠剂的性质和组配进行了研究,并探讨了润滑脂体系中......
Relationship between toxicity and molecular volume of dioxins, organic phosphorous compounds and n-a
The molecular volumes of dioxins, organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level......
<正>We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules......
The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional t......
Possible structures of La2C2 were studied and proposed by use of density functional theory. All proposed isomers are pla......
The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very ......
Activation of sphalerite ZnS, (Zn, Fe)S, (Zn, Cu)S were carried out using the density functional theory (DFT) method. Th......
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Density functional theory (DFT) calculations on a double hydrogen-bonded dimer of o-hydroxybenzoic acid were carried out......
The dehydrogenation reaction of H2S by the 3∑- ground state of VS+: VS+ + H2S → VS2+ + H2 has been studied by using De......
The reaction mechanism of amadori rearrangement in the initial stage of Maillard reaction has been investigated by means......
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<正> We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCNusing first-princi......
Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis
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A systematic study on geometry,electronic structure and vibrational properties of N-doped TiO2 anatase cluster,within th......
Structural and electronic properties of bimetallic clusters AlnCom with n=1～7 and m=1～2 have been investigated using the B......
Thiophene adsorption on the Rh(111) surfaces has been investigated by density functional theory.The results show that th......
The electronic and optical properties of monoclinic and rhombohedral V2O3 are investigated in the framework of density f......
Theoretical Investigations on Electronic Structures and Absorption Spectra of Unsymmetrical Metal-co
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The reaction mechanisms of intermolecular cleavage reaction of N-(2-hydroxyphenyl)-phthalamic acid were studied via the ......
