The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
而基于密度泛函理论的第一性原理计算方法，则是计算材料科学的重要基础和核心技术。
This is helping the computational materials science field prove it has something to offer in terms of the experimental design of new materials.
这有助于让计算机材料科学领域证明自己在新材料的试验设计方面能有所建树。
A computational design of the semiconductor materials with specific functional has been became an important research field in computational materials science.
具有特定功能的半导体材料的计算设计，是计算材料科学的一个重要研究领域。
The mission of computational materials scientists, like myself, is to narrow down the experimental search space that experimentalists need to explore in order to optimize a given material.
像我这样的计算机材料科学家的任务就是缩小实验者们为完善给定的材料所需要探索的试验尝试的空间。
The project has been developed through the use of advanced computational parametric principles, and USES materials that seek to complement the surrounding landscape.
该项目是利用先进的计算参数化设计来开发的，其使用的材料也是为了补充周围的景观。
In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.
本论文应用理论与计算化学方法较系统地研究了硝胺类高能材料的分子间相互作用。
The computational software in the fields of computational chemistry and materials science, and the molecular force fields which have been employed in polymer systems, were presented.
介绍了用于计算化学和材料科学领域的计算软件，以及可用于高分子体系的分子力场。
The envelopes of softening curves for post yielding of rock mass materials are also presented to give the complete computational model.
同时，提出了岩体材料屈服后的包络型软化曲线，为岩体材料的非线性计算提出了完整的计算模型。
Computational design of new materials.
新材料理论设计。
Using GEFT and self-designed materials, this paper investigated the relationship between cognitive style and the ability of computational estimation using the students from a vocational college.
运用镶嵌图形测验(GEFT)和自编估算测试材料，考察了大学生的认知方式与其估算能力的关系。
On the basis of analyzing mass exchange process between porous saline materials and air, the computational method of the moisture exchange rate on the porous saline materials surface is established.
为提高喷淋室热湿交换效率并降低系统能耗，通过理论分析和实验方法对空调系统设计、空调设备改造和空调系统节能运行等方面进行研究。
On the basis of analyzing mass exchange process between porous saline materials and air, the computational method of the moisture exchange rate on the porous saline materials surface is established.
为提高喷淋室热湿交换效率并降低系统能耗，通过理论分析和实验方法对空调系统设计、空调设备改造和空调系统节能运行等方面进行研究。
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