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80 积分 2023-09-20 加入
Trajectory-based machine learning method and its application to molecular dynamics
12小时前
待确认
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
1个月前
已完结
Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph
8个月前
已完结
Accurate computation of quantum excited states with neural networks
10个月前
已完结
Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation
1年前
已完结
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
1年前
已完结
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
1年前
已完结
Copper Catalyzed Defluoroarylation of gem-Difluoroallenes to Allenyl Monofluorides with Aryl Boronic Esters
1年前
已完结
Total Synthesis of Neo‐Tanshinlactones through a Cascade Benzannulation‐Lactonization as the Key Step
1年前
已完结
Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules
1年前
已完结
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