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Asylbek A Zhanserkeev1, Emily L Yang1, Ryan P Steele1
1Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, United States.
这项研究引入了一种新的计算方法,以加速无振动谱模拟. 通过有效预测分子合,它可以显著降低计算成本,同时保持复杂分子的高精度.
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