Theresa L. Windus

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

Natural Sciences, Chemistry, Physics +17

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · Computer Physics Communications · 2010 · 5.8K citations

Natural Sciences, Chemistry, High-performance Computing +12

Basis Set Exchange:  A Community Database for Computational Sciences

Karen Schuchardt, Brett Didier, Todd Elsethagen et al. · Journal of Chemical Information and Modeling · 2007 · 3.1K citations

Natural Sciences, Chemistry, Materials Science +7

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 · 2.3K citations

Natural Sciences, Chemistry, Computational Chemistry +9

6-31G* basis set for atoms K through Zn

Vitaly A. Rassolov, John A. Pople, Mark A. Ratner et al. · The Journal of Chemical Physics · 1998 · 2.1K citations

Natural Sciences, Chemistry, Physics +15