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DOI :
10.3791/60964-v
•
12:11 min
April 8th, 2020
Chapters
0:04
Introduction
1:05
Minimum Isolated Glycine (Gly) and Water (H2O) Structure and Energy Determination
2:35
Genetic-Algorithm-Based Configurational Sampling of Gly(H2O)n=1-5
4:51
QM Method Refinement with a Small Basis Set
6:44
Further QM Method Refinement with a Large Basis Set
8:04
Final Energy and Thermodynamic Correction Calculations
10:08
Results: Representative Atmospheric Molecular Cluster Concentration Computation
11:35
Conclusion
약하게 결합된 분자 클러스터의 대기 농도는 유전 알고리즘과 반 경험적 및 ab initio 양자 화학을 활용하는 다단계 구성 샘플링 방법을 통해 발견되는 저에너지 구조의 열화학적 특성으로부터 계산할 수 있습니다.
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