Non-equilibrium molecular geometries in graph neural networks. - Ali Raza; E. Adrian Henle; Xiaoli Z. Fern (CoRR, 2022)

PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models. - E. Adrian Henle; Nickolas Gantzler; Praveen K. Thallapally; Xiaoli Z. Fern; Cory M. Simon (J. Chem. Inf. Model., 2022)