通常情况下，线性缩放密度泛函理论的应用还是很少的，而密度泛函理论只能计算成百、成千的原子电子结构。
In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms.
研究人员使用不同的技术研究了火山灰颗粒的尺寸和结构，例如原子力显微镜、电子扫描显微镜和X射线衍射。
The researchers analysed the sizes and structures of ash particles using a variety of techniques, such as atomic force microscopy, scanning electron microscopy and X-ray diffraction.
这些材料也将用计算机模型开发原子结构，接着模拟电子在其中的行为模式。
They too are using computer models to explore atomic structures and then to simulate how electrons will behave in them.
因此，研究者们绘制了在下面的原子轨道的结点结构，从根本上说是画出了含有电子的空间轮廓。
Thus, the researchers mapped the "nodal structure" of the underlying molecule's orbital, essentially sketching an outline of the Spaces that contained electrons.
电子与物体表面的原子相互作用，以景深的方式揭示出物体的纹理和结构，使观察目标有了立体感。
The electrons interact with the atoms at the surface of the object, revealing the texture and structure with a depth of field that makes for a great three-dimensional sense of the target.
当我们讨论Lewis结构时，我们把每个电子指派到，各个原子或键上去。
So, when we talked about Lewis structures, we actually assigned electrons to individual atoms or to individual bonds.
代码、电子表格、数据库表等都需要检查，并由此生成原子业务规则，甚至还可能生成全新的数据结构。
Code, spreadsheets, database tables, and so on are examined and give rise to atomic business rules, and potentially entirely new data constructs.
在先前的研究中得到其原子水平上的结构，精确的结构特性允许他们用激光脉冲瞄准目标分子，并且只持续千万一份之一秒以使分子处以单电子自旋状态。
That precise characterization allowed them to target molecules with laser pulses lasting for one-quadrillionth of a second, or just long enough to set single electrons spinning.
石墨烯是最薄的电子纳米材料之一，其是由单层蜂窝状结构的单碳原子层组成的。
Graphene is one of the thinnest electronic nanomaterials and consists of a single layer of carbon atoms packed in a honeycomb structure.
假设电子需要有一定能量才能环绕核子轨道的原子结构理论。
A theory of atomic structure that assumes an electron orbiting a nucleus can only be at certain energy levels.
如果知道了原子的电子结构，我们就可以合理解释金属的化学性能。
Knowing the electronic instrument of atoms, we can interpret the chemical properties of the metals in a reasonable way.
石墨烯是一种由碳原子构成的单层片状结构的材料，可以使电子高效地通过。
Graphene consists of a single layer of carbon atoms allowing the passage of electrons without any resistance.
电子结构的转变是导致原子单键半径增大和体积增加及其他物理性质发生改变的根本原因。
The variation of electronic structure leads to the increase of single bond radius and atomic volume and other changes of physical properties.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
扫描电子显微镜图像显示这两种晶界原子结构中的位错排列十分相似。
Imaging with scanning transmission electron microscopy showed that the atomic grain-boundary structure had dislocations that had very similar arrangement.
阐述了酞菁环的电子结构是其具有气敏性的基础，讨论了配合物中的中心原子和取代基团对配合物气敏性的影响。
The fundamental function of the electron structure of the ring skeleton and the influence of central atoms and substituents on gas-sensitivity is illustrated.
蛋白质电子晶体学已能以原子分辨率解析膜蛋白三维结构。
Protein electron crystallography is now able to measure the three-dimensional structure of membrane proteins at atomic resolution.
用原子力显微镜（AFM），扫描电子显微镜（SEM），X 射线粉末衍射仪（XRD），BET 比表面积分析仪对其结构进行了表征。
The structures of RDX/RF aerogel were characterized by atomic force microscopy(AFM), scanning electron microscopy(SEM), X-ray powder diffraction(XRD), and BET method.
光子晶体是周期性介电结构，它能象周期性原子结构中的电子禁带一样，产生光子禁带。
Photonic crystals were periodic optical structures that were capable of generating photonic band gaps, analogous to the way of electronic band gaps generated by periodic atomic structure.
通过X射线衍射（XRD）、原子力显微镜（AFM）、电子衍射能谱（EDS）等手段对薄膜进行了相的形成、结构特性及薄膜组成等的测试。
X-ray diffraction (XRD), atomic forced microscopy (AFM) and electronic diffraction spectroscopy (EDS) were respectively used to measure the morphologies, phase structures and composition.
玻尔根据原子的结构，和在电子轨道间的跳跃情况，就能预见光的波长。
Bohr was able to predict the wave lengths of the light from the makeup of the atom, and the jump from electron orbit to electron orbit.
从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。
Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
本文讨论了电子-电子排斥效应对原子结构的影响。
This paper discusses the influences of the effect of electron-electron repulsion on atomic structures.
原子和核结构的少体理论方法改进后用以研究磁场下包含三个电子的二维量子点的电子性质。
The few-body theory has been extended to study the electronic properties of the quantum dots subjected to a magnetic field, which contains three electrons.
自从人类发明了电子显微镜，人类观察自然的视野达到了原子结构的水平。
Since mankind invented the electron microscope, the vision of the human's observation of nature has reached the level to see atomic structure.
揭示了半导体表面微钠区城原子结构对其微纳区域表面和界面电子特性的影响，为认识半导体微纳区域表面和界面电子行为提供了新思路。
By using the adsorption of gas probe, we can understand the surface or interface electron character of functional semiconductor in micro-nano region in essentially from a new point of view.
通过对电子结构的分析，发现杂质能级的深浅与掺杂元素原子序数有关。
It was found that the deepness of impurity energy level is related to the atomic Numbers of doped elements by the analysis of their electronic structures.
并用扫描电子显微镜(sem)、透射电子显微镜(TEM)和原子力显微镜(afm)对阳极氧化铝膜的形貌和结构进行了表征。
The morphologies and structures obtained the anodized aluminum films were characterized by scanning electron microscopy (SEM). Transmission electron microscopy (TEM) and atom force microscopy (AFM).
本文总结了六种钼—铁混合金属羰基原子簇化合物的合成、结构类型和电子计数。
We discuss the syntheses, structural pattern and electron counting of six molybdenum-iron mixed metal carbonyl clusters.
本文总结了六种钼—铁混合金属羰基原子簇化合物的合成、结构类型和电子计数。
We discuss the syntheses, structural pattern and electron counting of six molybdenum-iron mixed metal carbonyl clusters.
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