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34 积分 2025-07-06 加入
Accelerating Density Matrix Embedding with Stochastic Density Fitting Theory: An Application to Hydrogen Bonded Clusters
22天前
已完结
Machine Learning-Guided Coordination Engineering of M–N–C Single-Atom Electrocatalysts for Superior Oxygen Reduction
1个月前
已完结
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate
2个月前
已完结
Occupancies vs embeddings: internal representations of Ab Initio and graph probabilistic models
2个月前
已关闭
DFT-based theoretical investigation of structural stability, electronic, vibrational, NMR (1H and 13C), NLO, and thermodynamic properties of substituted 2-hydroxy naphthoyl chalcones
2个月前
已关闭
Human immunodeficiency virus and antiretroviral therapies exert distinct influences across diverse gut microbiomes
2个月前
已完结
Using machine learning to deeply analyze the critical role of trace element additives in anaerobic digestion and guide the optimization of addition strategies
2个月前
已完结
Combining quantum chemistry, machine learning and rate theory for organic luminescent materials
2个月前
已完结
Molecular Descriptors of Excited-State Property for High-Throughput Screening of Organic Photofunctional Materials
4个月前
已完结
A promising strategy for searching high energy density materials based on 2,4,5‐trinitroimidazole functional backbone
4个月前
已完结
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