Improved grid-based algorithm for Bader charge allocation. - Edward Sanville; Steven D. Kenny; Roger Smith; Graeme Henkelman (J. Comput. Chem., 2007)

Paths to which the nudged elastic band converges. - Daniel Sheppard; Graeme Henkelman (J. Comput. Chem., 2011)

Atom-centered machine-learning force field package. - Lei Li; Ryan A. Ciufo; Jiyoung Lee; Chuan Zhou; Bo Lin; Jaeyoung Cho; Naman Katyal; Graeme Henkelman (Comput. Phys. Commun., 2023)

AlphaNet: Scaling Up Local Frame-based Atomistic Foundation Model. - Bangchen Yin; Jiaao Wang; Weitao Du; Pengbo Wang; Penghua Ying; Haojun Jia; Zisheng Zhang; Yuanqi Du; Carla P. Gomes; Chenru Duan; Hai Xiao; Graeme Henkelman (CoRR, 2025)