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- Ab initio theory 从头算理论
- The agreement was declared void ab initio. 此协议自一开始就被宣布无效。
- The ab initio design of the new car was accepted. 新车最初的设计已被接纳。
- A revoked civil activity is void ab initio. 被撤销的民事行为从行为开始起无效。
- A void civil activity is void ab initio. 第二款的英译可大大精简如下,请指正
- An invalid or canceled contract is not legally binding ab initio. 无效的合同或者被撤销的合同自始没有法律约束力。
- Based on ArS 2 analysis potential function, which was calculated using ab initio MP2/6 31+G method and multi body expansion theory, the dynamic process has been studied. 采用abinitioMP2 /6 - 31+G方法计算了ArS2 体系分析势能函数 .
- In this paper, highly symmetric arsenic cage clusters Asn(n=4,8,12,16,20,28,32,36,40) have been investigated by density functional theory (DFT) and ab initio methods. 采用密度泛函理论和从头算方法对笼状的砷原子团簇As_n(n=4,8,12,16,20,28,32,36,40)进行了研究。
- Transplant and Application of Gauss 80 Ab Initio Program. Gauss 80从头计算程序的移植和应用
- Calculations have been made for the configurations of single-walled carbon nanotubes containing substitutional nitrogen impurity atoms with ab initio density functional theory. 摘要利用第一原理,通过密度泛函理论计算掺杂氮原子的单壁碳纳米管几种可能的几何结构。
- An ab initio study on the geometry of complex Benzene-I2[J]. 引用该论文 李新营;赵永芳;井孝功;秦艳利;其木苏荣;苏文辉.
- An ab initio potential energy surface of He-LiH complex[J]. 引用该论文 黄武英;凤尔银;季学韩;崔执凤.
- Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... 利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H...
- Density functional theory is developed to calculate quantitatively the chemical bond.The theory is a new ab initio method other than matrix mechanics and wave mechanics. 将密度函数理论发展用于化学键定量计算.;这是一种既非矩阵力学亦非波动力学的新的量子力学第一原理方法;
- Ab initio study of the Structure and Decomposition for RDX[J]. 引用该论文 陆裕平;朱俊;程新路;程艳;杨向东;董洁.
- The previous theoretical works on molecular crystals using ab initio methods (density functional theory, Hartree-Fock methods) and related semi-empirical methods have been reviewed. 综述了分子晶体从头算(密度范函和Hartree-Fock方法)和相关半经验方法的理论研究工作。
- The reaction mechanisms of displacement reaction and epoxidation reaction during the synthesis of 5-oxatricyclo[7.4.1.03,7]tetradeca-1,3(7),8,10,12-pentaene have been studied by using ab initio molecular orbital theory and density functional theory(DFT). 用从头计算方法和密度泛函理论(DFT)研究了5-氧杂三环[7.;4
- The electronic structure of a (GaAs)1 (AlAs)1, (001) superlattice has been investigated by an ab initio self-consistenf approach-the linear muffin-tin orbital (LMTO) with the atomic sphere approximation (ASA) based on the density functional theory (DFT). 本文用密度泛函线性丸盒轨道原子球近似方法(DFT-LMTO-ASA)对(GaAs)_1(AlAs)_1(001)超晶格的电子结构进行了第一原理性计算。
- The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine molecule. 摘要在从头计算的水平上,利用杂化密度泛函理论研究了溶剂对4-硝基-1,3-丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。
- We review the self-assembly of functional molecules on metal substrates based on density functional theory using ab initio calculations and ultrahigh vacuum molecular beam epitaxy technique. 本文在基于密度泛函的第一性原理计算的基础上,对功能分子在金属表面上的自组装特性等进行了综述。