Doaa Altarawy

Doaa Altarawy

Virginia Polytechnic Institute and State University - Blacksburg / United States
Engineering & Technology / Computer Science
AD Scientific Index ID: 1331262
person_outline Doaa Altarawy's MOST POPULAR ARTICLES
1-) New basis set exchange: An open, up-to-date resource for the molecular sciences community Journal of chemical information and modeling 59 (11), 4814-4820, 2019
2-) Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science The Journal of chemical physics 149 (18), 2018
3-) The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1491, 2021
4-) ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1458, 2020
5-) PES-Learn: An open-source software package for the automated generation of machine learning models of molecular potential energy surfaces Journal of chemical theory and computation 15 (8), 4386-4398, 2019