MIT Open Access Articles: Recent submissions
Now showing items 115-117 of 55794
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Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
(American Chemical Society, 2024-11-28)Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand additivity has been established for transition metal complexes, it is underutilized in ... -
Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs
(American Chemical Society, 2025-03-18)Metal-organic frameworks (MOFs) are promising materials for gas storage and separation applications due to their high tunability and porosity. The rational design of MOFs relies on accurate computational modeling, with ... -
Data-Driven Discovery of Water-Stable Metal–Organic Frameworks with High Water Uptake Capacity
(American Chemical Society (ACS), 2025-06-05)Metal-organic frameworks (MOFs) are promising candidate materials for applications that would benefit from precise chemical patterning, such as desalination, but many MOFs suffer from poor stability in water. In addition ...
