Doaa Altarawy

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

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

Michael P. Menden, Dennis Wang, Mike J. Mason et al. · Nature Communications · 2019 · 350 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

The <scp>MolSSI</scp> QCA <scp>rchive</scp> project: An open‐source platform to compute, organize, and share quantum chemistry data

Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2020 · 88 citations · Full text

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

Adam S. Abbott, Justin M. Turney, Boyi Zhang et al. · Journal of Chemical Theory and Computation · 2019 · 77 citations

Engineering, Machine Learning Models, Computational Chemistry +16