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The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
Published 2024“…The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. …”
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S1 data_Hazen Main and Blister 2017 absolute diatom counts from Contrasting the ecological effects of decreasing ice cover versus accelerated glacial melt on the High Arctic's largest lake
Published 2020“…Lake Hazen, the High Arctic's largest lake, has received an approximately 10-fold increase in glacial meltwater since its catchment glaciers shifted from net mass gain to net mass loss in 2007 CE, concurrent with recent warming. …”
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Multistage Condensation Pathway Minimizes Hysteresis in Water Harvesting with Large-Pore Metal–Organic Frameworks
Published 2024“…On the other hand, we predict that a decrease in hydrophilicity of the MOF vertices would strongly increase the hysteresis. …”