How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

Fabio Falcioni, Paul L. A. Popelier. How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. Journal of Chemical Information and Computer Sciences, 63(14):4312-4327, July 2023. [doi]

Abstract

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