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Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Vested with Adam\u27s Glory: Moses as the Luminous Counterpart of Adam in the Dead Sea Scrolls and the Macarian Homilies [PDF]
, 2006 Orlov, Andrei
core +1 more source
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