Susi Lehtola

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

Recent developments in the P<scp>y</scp>SCF program package

Qiming Sun, Xing Zhang, Samragni Banerjee et al. · The Journal of Chemical Physics · 2020 · 1.2K citations · Full text

Natural Sciences, Chemistry, Materials Science +17

P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett et al. · The Journal of Chemical Physics · 2020 · 1K citations · Full text

Natural Sciences, Chemistry, Computer Science +17

Recent developments in libxc — A comprehensive library of functionals for density functional theory

Susi Lehtola, Conrad Steigemann, Micael J. T. Oliveira et al. · SoftwareX · 2017 · 909 citations · Full text

Natural Sciences, Chemistry, Physics +14

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 342 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15