Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

por Mattei, Alessandra, Hong, Richard S., Dietrich, Hanno, Firaha, Dzmitry, Helfferich, Julian, Liu, Yifei Michelle, Sasikumar, Kiran, Abraham, Nathan S., Miglani Bhardwaj, Rajni, Neumann, Marcus A., Sheikh, Ahmad Y.
Publicado 2022