Becke相关论文
Investigation of optoelectronic properties of pure and Co substituted α-Al_2O_3 by Hubbard and modif
Advanced GGA + U(Hubbard) and modified Becke–Johnson(mBJ) techniques are used for the calculation of the structural, el......
采用B3LYP、QCISD、MP2方法在6-311+G*基组水平上对HN3+NH2CN→5-AT的环加成反应进行了研究,用气相条件下的计算方法结合SCRF/PCM......
First-principles investigation of electronic structure,effective carrier masses, and optical propert
The electronic structures, the effective masses, and optical properties of spinel CdCr_2S_4 are studied by using the ful......
引言 矿物学家和岩石学家在研究岩石薄片时,常用偏光显微镜测定矿物的光学性质,其中重要的一项就是矿物之间或矿物和周围介质之间......
贝克线法是为了确定或比较折光率而广泛使用的方法。两个矿物粒相接,矿物粒在浸液中时,通过上下调动显微镜焦点,看边界线向哪个方......
印度封是指20世纪初西藏刚刚出现现代邮政时,通过印度寄出来的实寄封,主要是国内封,是极为罕见的珍品。1897年,大清开办国家邮政,......
This study involves initial Hartree-Fock and Density Functional theory calculations onthe molecular recognition of the ......
TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Tra
The TDDFT method is first applied in a series of tetra-nuclear transition metal clusters studies for nonlinear optical p......
The intramolecular amide hydrolysis of N-methylmaleamic acid have been revisited by use of density functional theory and......
First-principles calculations of Mg_2X(X =Si,Ge,Sn) semiconductors with the calcium fluorite structu
The electronic structures of Mg_2X(X = Si,Ge,Sn) have been calculated by using generalized gradient approximation,variou......
Theoretical investigation of optical properties and band gap engineering for Zn_(1-x)TM_xTe (TM = Fe
The direct band gap ZnTe with transition metal(TM) impurities plays a vital role in optoelectronic and spintronic applic......
Ab-initio investigation of AGeO_3(A=Ca, Sr) compounds via Tran Blaha-modified Becke Johnson exchange
We employ ab-initio calculations to analyze the mechanical, electronic, optical and also thermoelectric properties assoc......
AIM To further study the properties of bileliquid crystals,and probe into the relationshipbetween bile liquid crystals ......
LaC2+, LaC22+, LaC3 and teC3- clusters have been studied using B3LYP densityfunctional method. Four isomers with C2v, Cs......
期刊
由Schrdinger方程出发,严密讨论和阐明了单电子Schrdinger定域动能的定义,用两条定理论证了它的渐近行为和唯一性,澄清了在密......
Ab initio calculations based on density functional theory have been used to study thedecompsition of N_2O on MgO. The re......
Theoretical Studies on the Spin Exchange Interaction in Copper(II) Complexes Coordinated with Nitron
Nitronyl nitroxide radical 1, NIT (4, 4, 5, 5-tetramethyl-4, 5-dihydro-1H-imidazolyl-1- oxyl-3-oxide) and copper(II) chl......
在Renner-Teller效应作用下有两个虚振动频率的CCSH(2∏态)能分裂为另两个态2A’和2A”。由于它们的弯曲振动不一样而且是排斥态,......
Many polynuclear Cu(I) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bondi......
Relationship between toxicity and molecular volume of dioxins,organic phosphorous compounds and n-al
The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,......
Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]_(2
The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, {[CuCl]20[Cp*......
ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential m......
The interaction of cyanide (CN) with different sites on Ni(111) surface is studied by using density functional theory (......
The stable configurations and hydrogen bond nature of (H2O)n clusters (n = 3～6) have been investigated by the B3LYP metho......
Density functional theory (DFT) was used to calculate a set of molecular descriptors (properties) for 14 fluoroquinolone......
Novel models (2×1) of Si(001)-SiO2 interface structure have been established. The method of the first-principle General......
The unsaturated germylenoid H2C=GeLiF has been studied by using DFT method at the B3LYP/6-311+G (d, p) level. Geometry o......
Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-depend
Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) o......
A density functional theoretical studies on the structures and aromaticities of (CH)_n(BCO)_(6-n) (n
Density functional theoretical calculations have been made on the electronic structure of (CH)_n(BCO)_(6-n) (n=0-6) at B......
HB(N5)3M(M=Li,Na,K,and Rb) have been investigated as potential high-energy density materials in the present paper by mea......
采用密度函数理论的Becke三参数交换能和LYP关联能混和泛函B3LYP,在6-311+G(2df,2p)基组水平上,优化获得了钙、镁的一、二价离子与......
Clusters Al2P2n-(n = 1―4) were theoretically investigated using density functional theory (DFT) methods at the B3LYP/6-......
Reaction mechanisms of SO2 with O3 and H2O2 were investigated using quantum chemistry ab initio methods. Structures of a......
The stable acetone molecule clusters have been studied by using Becke’s three-parameter (B3LYP) density functional theo......
在相对论有效势(RECP)近似下,用基于密度泛函理论(Becke3LYP)的从头计算方法和LANL2DZ基组,研究了AuNM2(N=1-4,M=Cu,Ag,Pd,Pt)团簇......
Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory S
With density functional theory(DFT) and molecular mechanics method, the catalytic mechanism of silent information regula......
A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theo......
前言国内外关于鸡球虫种类的研究和文献记载很多.根据 Becke(1959)的论述,鸡球虫有八种.Edgar 等(1964)和 Reid(1968)报道有九种.......
