Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
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Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.
Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like ...
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متن کاملReaxFF(MgH) reactive force field for magnesium hydride systems.
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2021
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.0c01292