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880 积分 2024-12-26 加入
Robust generative transition-state models for unseen chemistry
45分钟前
已完结
A robust and memory-efficient transition state search method for complex energy landscapes
2个月前
已完结
Improved Elastic Image Pair Method for Finding Transition States
2个月前
已完结
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
2个月前
已完结
Single‐ended transition state finding with the growing string method
2个月前
已完结
Growing string method with interpolation and optimization in internal coordinates: Method and examples
2个月前
已完结
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
2个月前
已完结
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2个月前
已完结
Density functional theory for transition metals and transition metal chemistry
2个月前
已完结
Quantum Mechanical Modeling of Catalytic Processes
2个月前
已完结
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