Dr Greenland's discovery, then, brings practical quantum calculation closer.
在实践量子计算的道路上，格陵兰博士的发现助其迈进了一步。
Quantum dots (QDs) have great electrical, optical properties and wide potential applications on nano-electronics, opto-electronics and quantum calculation in future.
量子点具有优异的电学和光学性能，在未来的纳米电子学、光电子学和量子计算等领域具有广泛的应用前景。
Compared with other quantum calculations, DLA method appears to provide an effective method for the calculation of the hyperpolarizability of conjugated organic molecules.
与其他量子力学计算结果比较，表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用。
Try and work out the gravitational force between two objects in terms of a quantum graviton, however, and you quickly run into trouble-the answer to every calculation is infinity.
但是尝试用量子引力子解决两个物体之间的万有引力，你很快会遇到困难——每种计算的答案都是无穷大量。
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.
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。
Calculation and prediction of the enthalpy and entropy of helium-3 are attempted by using the modified quantum version principle of corresponding states.
作为尝试采用对改进的量子对应态原理，对氦- 3焓和熵的热力学性质进行了计算和预测。
A full quantum mechanical calculation leads to precisely the same formula.
一个纯粹量子力学的计算得到了完全相同的结果。
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.
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。
This essay, Starting from the Calculation of the atomic magnetic moment, approaches the quantum theory of Paramagaetism and diamagnetism by applying quantum mechanics perturbation theory.
本文从原子磁矩的计算入手，按着运用量子力学微扰论方法探讨原子顺磁磁化和抗磁磁化的量子理论。
We have introduced a method for the calculation of electron transport in a multi_terminal quantum system based on the recursive Green's function technique.
利用递推格林函数技术计算了多终端量子体系的电子输运特性，首先运用递归方法给出介观或量子体系的格林函数。
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.
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 structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
用结构化学和量子化学半经验计算方法研究几种典型黄酮类化合物，探讨影响黄酮类化合物抗氧化活性的结构因素。
In this paper, theoretical calculation is performed for the mechanism by which the electron-phonon interaction exerts influence on third-harmonic generation in a parabolic quantum well.
本文就电子一声子相互作用对抛物量子阱中三次谐波产生的影响机制作了理论计算。
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。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
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。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。
On the basis of quantum chemical calculation, the bond order, length and other structure parameters are further analyzed.
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。
The quantum chemical calculation verifies the validity of the above conclusion.
量子化学的计算证明了上述结论的正确性。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
The absorption spectrum by CIS method of quantum chemistry calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验吻合地较好。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
The experimental data are compared with the results of an R matrix calculation combined with multichannel quantum defect theory (MQDT).
并利用最新的R矩阵的计算结果 ，结合多通道量子亏损理论进行了理论分析。
Single parameter dynamic search is the characteristic of this algorithm and therefore the calculation quantum of the objective function is reduced greatly.
该算法的特点是单参数动态搜索，大大减少了误差函数的计算量。
The results of the quantum chemistry calculation of the ligand indicate that the carbonyl and hydroxyl oxygen atoms maybe coordinate to the metal atom, which is consistent with the conjecture by IR.
对配体进行量化计算的结果表明，羰基氧、羟基氧是可能的配位原子，与结构推测结果相吻合。
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.
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。
One of the Holy Grails of quantum mechanical calculation is to predict properties of matter prior to experiments, to examine the physical properties or processes that are inaccessible by experiments.
量子化学计算的一大优势在于它可以先于实验来预测物质的性质或实验上至今无法测得的一些物理量及无法观测到的反应过程。
According to the quantum chemistry calculations of the mineral it is clear that the results of theory calculation are consistent with the characteristics of mineral's structure.
通过对各种矿物的性能进行大量的理论计算，发现量子化学计算的结果能很好的反映各类矿物的结构性能。
The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
This experimental finding is in good agreement with the result of calculation of electronic structure. The evidence strongly supports the model of quantum confinement effect.
这一发现恰与理论计算结果一致，从实验上支持了多孔硅的量子限域模型。
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