Alice E. A. Allen

The <scp>ONETEP</scp> linear-scaling density functional theory program

Joseph C. A. Prentice, Jolyon Aarons, James C. Womack et al. · The Journal of Chemical Physics · 2020 · 148 citations · Full text

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera et al. · Journal of Chemical Theory and Computation · 2021 · 111 citations · Full text

Engineering, Computational Chemistry, Chemistry +18

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

Alice E. A. Allen, Michael C. Payne, Daniel J. Cole · Journal of Chemical Theory and Computation · 2017 · 106 citations · Full text

Hamiltonian Theory, Engineering, Force Field +15

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua T. Horton, Alice E. A. Allen, Leela S. Dodda et al. · Journal of Chemical Information and Modeling · 2019 · 99 citations · Full text

Machine learning of material properties: Predictive and interpretable multilinear models

Alice E. A. Allen, Alexandre Tkatchenko · Science Advances · 2022 · 88 citations · Full text

Materials Science, Linear Solutions, Engineering +15