Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states
基于图的反应势垒高度预测及过渡态的实时预测
期刊:Digital Discovery
影响因子:5.6
doi:10.1039/d5dd00240k
Karwounopoulos, Johannes; De Landsheere, Jasper; Galustian, Leonard; Jechtl, Tobias; Heid, Esther
