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
还必须认识到，许多重要的新生物产品仍将从现有生物分子衍生的模型化学合成。
It must also be appreciated that many important new bio-products will still be synthesized chemically from models derived from existing biological molecules.
然后，他的模型计算出这些玩家将如何相互作用——像许多化学元素那样。
His model has then worked out how these players will interact with each other -like so many chemical elements.
许多海洋化学和生物学模型预测，由于海洋表面变暖来应对大气中温室气体的增加，浮游植物的生产力会因此下降。
Many models of ocean chemistry and biology predict that as the ocean surface warms in response to increasing atmospheric greenhouse gases, phytoplankton productivity will decline.
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