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  1. Free, publicly-accessible full text available September 1, 2022
  2. Ionic reactions are the most common reactions used in chemical synthesis. In relatively low dielectric constant solvents (e.g., dichloromethane, toluene), ions usually exist as ion pairs. Despite the importance of counterions, a quantitative description of how the paired ’counterion’ affects the reaction kinetic is still elusive. We introduce a general and quantitative model, namely transition-state expansion (TSE), that describes how the size of a counterion affects the transition- state structure and the kinetics of an ionic reaction. This model could rationalize the counterion effects in nucleophilic substitutions and gold-catalyzed enyne cycloisomerizations.
  3. Lyons, T. ; Turchyn, A. ; Reinhard, C. (Ed.)
    How oxygen levels in Earth’s atmosphere and oceans evolved has always been a central question in Earth System Science. Researchers have developed numerous tracers to tackle this question, utilizing geochemical characteristics of different elements. Iodine incorporated in calcium carbonate (including biogenic) minerals, reported as I/Ca, is a proxy for dissolved oxygen in seawater. Here we review the rationale behind this proxy, its recent applications, and some potential future research directions.
  4. Free, publicly-accessible full text available February 1, 2023
  5. Evaluating the effects of a change to one aspect of the modern urban environment requires knowledge about other parts and how they are interconnected. Thus, integrated simulations of many parts of the entire urban ecosystem are needed to create and evaluate the effects of policies. Many existing models target a single urban system - land use models, transportation models, water system models, etc. - however coupling them to create interconnected systems often requires great effort and resources. In this work we propose a common object model for integrated transportation and land use models (ITLUMs) using the High Level Architecture Standardmore »(IEEE 1516) (IEEE 2010). This object model is the first step in a longer term effort to develop new simulation models that can be readily integrated through common data abstractions. Finally, the proposed object model is designed to be extendable to capture the elements from other models of the urban environment.« less