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1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China.
我们开发了一种新的圆形约束准牛顿 (CCQN) 方法,用于寻找催化中的过渡状态. 这种高效的方法提高了准确性,并减少了对复杂反应的初步猜测的依赖.
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