Best Practices & Insights

Grouping methodological advices, common pitfalls, functional comparisons, and lessons learned from experience in applications of atomistic calculations and molecular modeling.

Common mistakes in molecular modeling involving B3LYP functional

Best Practices & Insights /

Welcome to atomistica.online Articles & Tutorials Common mistakes in molecular modeling involving B3LYP functional If you find this article useful, please consider supporting the development of atomistica.online by citing: Stevan Armaković and Sanja J. ArmakovićATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORMMolecular Simulation, 49 (1) […]

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Citing density functionals

Best Practices & Insights /

Welcome to atomistica.online Articles & Tutorials Citing density functionals Lately, while reviewing manuscripts for journals with impact factor, we have noticed an increasingly negative trend – authors don’t provide citations for density functionals, basis sets, software packages used for calculations, etc. If beginners read a paper where, for example, density functional is not cited, they

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