By employing the methods of model chemistry, and DFT calculation to calculate the energy of the same atom cis and trans spinel, we obtained the results that the trans-spinel has better stability.
通过量子化学的密度泛函理论,采用模型化学方法和Gaussion03程序,计算了相同原子数的正反尖晶石型FeMnCuO4模型的能量,确定了反尖晶石结构具有更好的能量稳定性。
参考来源 - 尖晶石型过渡金属复合氧化物的制备及性能研究·2,447,543篇论文数据,部分数据来源于NoteExpress
The industry's traditional model, based chiefly on chemistry and basic biology, is giving way to a new approach based on biotechnology, computing, advanced chemistry and combinations of the three.
该行业的传统模型主要基于化学和基础生物学,但如今正让道给基于生物技术、计算、高级化学以及将三者综合的新方法。
FMO is considered a model system for studying photosynthetic energy transfer because it consists of only seven pigment molecules and its chemistry has been well characterized.
FMO被认为是研究光合能量传递的模式分子,因为它只有7个色素分子组成,而且它的化学特性已经研究的很透彻了。
The IBM researchers collaborated with a computational chemistry group within the company to model the activity of the catalysts, and have demonstrated them experimentally in the lab.
IBM的研究人员与公司的计算化学组一起合作,仿制了该催化剂的活性,并且在实验室里进行了实验演示。
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