2 papers
physics.chem-ph2024
Enhancing Accuracy and Feature Insights in Hydration Free Energy Predictions for Small Molecules with Machine Learning
Mingjun Han, Yukai Zhang, Taotao Yu +3
The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learnin…
cond-mat.str-el2024
Variation of Electron-electron interaction in pyrochlore structures
Jianyu Li, Ji Liu, Mingjun Han +3
We conduct a comprehensive \textit{ab initio} investigation of electron-electron interactions within the pyrochlore structures of RRuO, RIrO, CaRuO$…