他已经发明了一种算法，通过量子计算机在一定程度上精确的模拟化学，这种精确程度是传统计算机永远不能匹敌的。
He has created an algorithm that allows quantum computers to simulate chemistry with a level of accuracy that traditional computers will never be able to match.
量子化学计算机模型已经建立，这是一种十分强大的技术手段，可让化学工程师制造出某种设备，以达到从原子水平上控制化学反应的目的。
Powerful tools such as quantum-chemical computational models allow chemical engineers to build structures that can control reactions at the atomic level.
伏安曲线和量子化学计算分别用来研究方铅矿表面的阳极氧化和氧化过程中电子转移的微观机制。
The surface oxidation of galena and the micro-process of electron transfer involved in the oxidation have been stu died through voltammetry and quantum chemical calculation.
量子化学的计算证明了上述结论的正确性。
The quantum chemical calculation verifies the validity of the above conclusion.
上述结果首次用模型簇和计算量子化学方法进行了解释。
The results are first elucidated by model cluster method and computational quantum chemistry method.
量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
依靠量子力学，多数计算以计算化学来完成。
Most of the calculations performed in computational chemistry rely on quantum mechanics.
用量子化学计算方法计算了样品的电子态密度。并将计算结果与XPS测试结果作比较。
The density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
在有机污染物的结构活性关系研究中，量子化学计算是获得分子结构参数的重要途径。
Usually quantum chemical calculation is an important way to get structural parameters of specific molecules in study of the structure-activity relationship of organic pollutants.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
在量子化学计算基础上，进一步对其键级、键长等结构参数进行了分析。
On the basis of quantum chemical calculation, the bond order, length and other structure parameters are further analyzed.
量子化学计算及其衍生物的环氧化结果支持这一结论。
The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。
Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation.
用量子化学的CNDO/2方法，计算了黄药与硫化铜矿物、氧化铜矿物吸附体系简化模型。
The quantum chemical CNDO/2 method is used for calculating the reduced model of xanthate adsorption onto the minerals of copper sulphide or oxide.
采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。
To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
本文通过对B—DNA分子中互补碱基对A—T、G—C水合作用的量子化学计算以及最优化处理求得了它们水合作用的最优配位模式。
The optimal co-ordination mode for the hydration of complementary bases G-C, A-T in B-DNA molecule has been derived by using quantum chemical calculations and empirical potential energy functions.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
课程包括量子化学，计算机模拟结构和行为等。
Topics of study include quantum chemistry and computer simulation of structures and actions.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
采用量子化学INDO方法计算了系列物的电子结构，依据计算结果讨论了生物化学中高能磷酸键的本质。
The electronic structure of the series are calculated by INDO and the nature of high energy P—O bond in biological chemistry is discussed.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
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