作者：Cashell, Katherine A.
作者单位：University of London; University College London
作者：Mahmoudi, Soheil; Gruene, Tim; Schroeder, Christian; Ferjaoui, Khalil D.; Frojdh, Erik; Mozzanica, Aldo; Takaba, Kiyofumi; Volkov, Anatoliy; Maisriml, Julian; Paunovic, Vladimir; van Bokhoven, Jeroen A.; Keppler, Bernhard K.
作者单位：University of Vienna; University of Vienna; University of Vienna; Swiss Federal Institutes of Technology Domain; Paul Scherrer Institute; Middle Tennessee State University; University of Vienna; Swiss Federal Institutes of Technology Domain; ETH Zurich; Swiss Federal Institutes of Technology Domain; Paul Scherrer Institute
摘要：Atomic partial charges, integral to understanding molecular structure, interactions and reactivity, remain an ambiguous concept lacking a precise quantum-mechanical definition1,2. The accurate determination of atomic particle charges has far-reaching implications in fields such as chemical synthesis, applied materials science and theoretical chemistry, to name a few3. They play essential parts in molecular dynamics simulations, which can act as a computational microscope for chemical processes...
