Machine learning estimation of reaction energy barriers

Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

Computing, Computer Science, Artificial Intelligence +10

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

Natural Sciences, Chemistry, Physics +17

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +9

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Marcus D. Hanwell, Donald Curtis, David Lonie et al. · Journal of Cheminformatics · 2012 · 10.4K citations · Full text

Natural Sciences, Bioinformatics, Chemistry +12