Machine Learning in Materials Science

Most cited papers

1. UCSF Chimera—A visualization system for exploratory research and analysisJournal of Computational Chemistry · 2004 · 48,921 citations
2. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry · 2009 · 38,969 citations
3. The Chemistry and Applications of Metal-Organic FrameworksScience · 2013 · 17,132 citations
4. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationJournal of Chemical Theory and Computation · 2008 · 16,231 citations
5. Combining theory and experiment in electrocatalysis: Insights into materials designScience · 2017 · 12,197 citations
6. Open Babel: An open chemical toolboxJournal of Cheminformatics · 2011 · 11,515 citations
7. Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics · 2012 · 10,819 citations
8. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPhysical review. B, Condensed matter · 1999 · 8,403 citations
9. Advanced capabilities for materials modelling with Q uantum ESPRESSOJournal of Physics Condensed Matter · 2017 · 7,834 citations
10. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkitBioinformatics · 2013 · 7,748 citations
11. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python BindingsJournal of Chemical Information and Modeling · 2021 · 7,558 citations
12. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based SignaturesJournal of Medicinal Chemistry · 2015 · 5,779 citations
13. Recent Advances in Electrocatalysts for Oxygen Reduction ReactionChemical Reviews · 2016 · 3,930 citations
14. Ab initio molecular simulations with numeric atom-centered orbitalsComputer Physics Communications · 2009 · 2,984 citations