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340 积分 2024-09-21 加入
On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces
5小时前
待确认
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
6小时前
已完结
Progress in metal-organic frameworks
4个月前
已完结
Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density
5个月前
已完结
Learning Matter: Materials Design with Machine Learning and Atomistic Simulations
6个月前
已完结
Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search
6个月前
已完结
Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States
6个月前
已关闭
Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
7个月前
已完结
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
7个月前
已完结
Optimizing the performance of phase-change azobenzene: from trial and error to machine learning
7个月前
已完结
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