ERKALE - A flexible program package for X-ray properties of atoms and molecules. - Jussi Lehtola; Mikko Hakala; Arto Sakko; Keijo Hämäläinen (J. Comput. Chem., 2012)

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form. - Elvar Örn Jónsson; Susi Lehtola; Hannes Jónsson (ICCS, 2015)

Automatic algorithms for completeness-optimization of Gaussian basis sets. - Susi Lehtola (J. Comput. Chem., 2015)

Recent developments in libxc - A comprehensive library of functionals for density functional theory. - Susi Lehtola; Conrad Steigemann; Micael J. T. Oliveira; Miguel A. L. Marques (SoftwareX, 2018)

DQC: a Python program package for Differentiable Quantum Chemistry. - Muhammad Firmansyah Kasim; Susi Lehtola; Sam M. Vinko (CoRR, 2021)

Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program. - Jacek Kobus; Susi Lehtola (Comput. Phys. Commun., 2025)