Benjamin P. Pritchard

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard, Doaa Altarawy, Brett Didier et al. · Journal of Chemical Information and Modeling · 2019 · 2.2K citations

Engineering, Structural Bioinformatics, Molecular Biology +22

<scp>Psi4</scp> 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith et al. · Journal of Chemical Theory and Computation · 2017 · 1.2K citations · Full text

Engineering, Physics, Electronic Design Automation +13

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 · 923 citations · Full text

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Peter Eastman, Pavan Kumar Behara, David Dotson et al. · Scientific Data · 2023 · 137 citations · Full text

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

Anna I. Krylov, Theresa L. Windus, Taylor Barnes et al. · The Journal of Chemical Physics · 2018 · 102 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +18