Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization. - Roy L. Johnston; Thomas V. Mortimer-Jones; Christopher Roberts; Sarah Darby; Frederick R. Manby (EvoWorkshops, 2002)

High-precision calculation of Hartree-Fock energy of crystals. - Michael J. Gillan; Dario Alfè; Stefano de Gironcoli; Frederick R. Manby (J. Comput. Chem., 2008)

A massively multicore parallelization of the Kohn-Sham energy gradients. - Philip Brown; Christopher J. Woods; Simon McIntosh-Smith; Frederick R. Manby (J. Comput. Chem., 2010)

Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa. - Richard Lonsdale; Jeremy N. Harvey; Frederick R. Manby; Adrian J. Mulholland (J. Comput. Chem., 2011)

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. - Kara E. Ranaghan; Darya Shchepanovska; Simon J. Bennie; Narin Lawan; Stephen J. Macrae; Jolanta Zurek; Frederick R. Manby; Adrian J. Mulholland (J. Chem. Inf. Model., 2019)

OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features. - Zhuoran Qiao; Matthew Welborn; Animashree Anandkumar; Frederick R. Manby; Thomas F. Miller III (CoRR, 2020)

Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces. - Zhuoran Qiao; Feizhi Ding; Matthew Welborn; Peter J. Bygrave; Daniel G. A. Smith; Animashree Anandkumar; Frederick R. Manby; Thomas F. Miller III (CoRR, 2020)

UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry. - Zhuoran Qiao; Anders S. Christensen; Frederick R. Manby; Matthew Welborn; Anima Anandkumar; Thomas F. Miller III (CoRR, 2021)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. - Abigail C. Dommer; Lorenzo Casalino; Fiona L. Kearns; Mia A. Rosenfeld; Nicholas Wauer; Surl-Hee Ahn; John Russo 003; A. Sofia F. Oliveira; Clare Morris; Anthony T. Bogetti; Anda Trifan; Alexander Brace; et al. (Int. J. High Perform. Comput. Appl., 2023)

NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models. - Zhuoran Qiao; Feizhi Ding; Thomas Dresselhaus; Mia A. Rosenfeld; Xiaotian Han; Owen Howell; Aniketh Iyengar; Stephen Opalenski; Anders S. Christensen; Sai K. Sirumalla; Frederick R. Manby; Thomas F. Miller III; et al. (CoRR, 2024)