Computational chemistry is currently one of the most exiting research fields.

计算化学是当前发展最快的学科之一.

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Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry.

量子化学方法和分子模拟是计算化学的主要分支.

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Molecular simulation as a promising technology of computational chemistry has been rapidly developed in recent years.

分子模拟是近几年发展起来的一门新兴计算化学技术.

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Computational chemistry is playing an increasingly important role in chemical, materials, and other related industries.

计算化学在化工 、 材料等相关工业上发挥着越来越重要的作用.

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Most methods in [ computational chemistry ] today start by calculating the MOs of the system.

目前 [ [计算化学 ] ]的许多方法都是由计算体系的分子轨道开始的.

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