Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom. - Scott A. McMillan; Ned C. Haubein; Randall Q. Snurr; Linda J. Broadbelt (J. Chem. Inf. Comput. Sci., 2003)

Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory. - Andrew S. Rosen; Justin M. Notestein; Randall Q. Snurr (J. Comput. Chem., 2019)

Inverse design of nanoporous crystalline reticular materials with deep generative models. - Zhenpeng Yao; Benjamín Sánchez-Lengeling; N. Scott Bobbitt; Benjamin J. Bucior; Sai Govind Hari Kumar; Sean P. Collins; Thomas Burns; Tom K. Woo; Omar K. Farha; Randall Q. Snurr; Alán Aspuru-Guzik (Nat. Mach. Intell., 2021)