Lv2
140 积分 2023-10-25 加入
ALF: Open-Source Active Learning Framework for Atomistic Modeling
46分钟前
待确认
Redox Properties of Graphenes Functionalized with Cyclopentadiene–Transition Metal Complexes: A Potential Redox-Active Material
8天前
已完结
Structural and Electronic Properties of Carbon Nanotubes and Graphenes Functionalized with Cyclopentadienyl–Transition Metal Complexes: A DFT Study
14天前
已完结
Structure−Function−Performance Relationship of Bis(cyclopentadienyl)-Based Group 4 Metallocenes: A DFT Study
14天前
已完结
Multimodal descriptor integration and transfer learning for rapid yet accurate prediction metallocene ethylene-insertion activity
2个月前
已完结
Accurate Prediction of Polymerization Performance for Metallocene Catalysts via a Dual-Path Neural Network and Local Feature Learning
2个月前
已完结
From Pretrained to Precision: Fine-Tuning Universal Interatomic Potentials for Accurate Catalytic Reaction Simulations
2个月前
已完结
NIR spectra simulation of thymol for better understanding of the spectra forming factors, phase and concentration effects and PLS regression features
3个月前
已关闭
DFT Calculations of Adsorption and Decomposition of N2O on Rh(100)
3个月前
已关闭
Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase
3个月前
已完结
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