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1. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs

   https://doi.org/10.1063/5.0059356  

   Smith, Daniel G. A. ; Lolinco, Annabelle T. ; Glick, Zachary L. ; Lee, Jiyoung ; Alenaizan, Asem ; Barnes, Taylor A. ; Borca, Carlos H. ; Di Remigio, Roberto ; Dotson, David L. ; Ehlert, Sebastian ; et al ( November 2021 , The Journal of Chemical Physics)
2. Iodine chemistry in the chemistry–climate model SOCOL-AERv2-I

   https://doi.org/10.5194/gmd-14-6623-2021  

   Karagodin-Doyennel, Arseniy ; Rozanov, Eugene ; Sukhodolov, Timofei ; Egorova, Tatiana ; Saiz-Lopez, Alfonso ; Cuevas, Carlos A. ; Fernandez, Rafael P. ; Sherwen, Tomás ; Volkamer, Rainer ; Koenig, Theodore K. ; et al ( January 2021 , Geoscientific Model Development)

   Abstract. In this paper, we present a new version of the chemistry–climate model SOCOL-AERv2 supplemented by an iodine chemistry module. We perform three 20-year ensemble experiments to assess the validity of the modeled iodine and to quantify the effects of iodine on ozone. The iodine distributions obtained with SOCOL-AERv2-I agree well with AMAX-DOAS observations and with CAM-chem model simulations. For the present-day atmosphere, the model suggests that the iodine-induced chemistry leads to a 3 %–4 % reduction in the ozone column, which is greatest at high latitudes. The model indicates the strongest influence of iodine in the lower stratosphere with 30 ppbv less ozone at low latitudes and up to 100 ppbv less at high latitudes. In the troposphere, the account of the iodine chemistry reduces the tropospheric ozone concentration by 5 %–10 % depending on geographical location. In the lower troposphere, 75 % of the modeled ozone reduction originates from inorganic sources of iodine, 25 % from organic sources of iodine. At 50 hPa, the results show that the impacts of iodine from both sources are comparable. Finally, we determine the sensitivity of ozone to iodine by applying a 2-fold increase in iodine emissions, as it might be representative for iodine by the end of this century. This reduces the ozone column globally by an additional 1.5 %–2.5 %. Our results demonstrate the sensitivity of atmospheric ozone to iodine chemistry for present and future conditions, but uncertainties remain high due to the paucity of observational data of iodine species. 

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3. The Journal of Physical Chemistry A / B / C Virtual Special Issue on Machine Learning in Physical Chemistry

   https://doi.org/10.1021/acs.jpca.0c09205  

   Ferguson, Andrew L. ; Hachmann, Johannes ; Miller, Thomas F. ; Pfaendtner, Jim ( November 2020 , The Journal of Physical Chemistry A)

   null (Ed.)
4. The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry

   https://doi.org/10.1021/acs.jcim.2c00566  

   Anderson, Kelly ; Arradondo, Sarah ; Ball, K. Aurelia ; Bruce, Chrystal ; Gomez, Maria A. ; He, Kedan ; Hendrickson, Heidi ; Madison, Lindsey ; McDonald, Ashley Ringer ; Nagan, Maria C. ; et al ( October 2022 , Journal of Chemical Information and Modeling)
5. Sensitivity of Iodine-Mediated Stratospheric Ozone Loss Chemistry to Future Chemistry-Climate Scenarios

   https://doi.org/10.3389/feart.2021.617586  

   Klobas, J. Eric ; Hansen, Janina ; Weisenstein, Debra K. ; Kennedy, Robert P. ; Wilmouth, David M. ( May 2021 , Frontiers in Earth Science)

   null (Ed.)

   As the chemical and physical state of the stratosphere evolves, so too will the rates of important ozone-destroying reactions. In this work, we evaluate the chemistry-climate sensitivity of reactions of stratospheric iodine, reporting the iodine alpha factor (the efficiency of ozone loss mediated by a single iodine atom relative to the ozone loss mediated by a single chlorine atom) and the iodine eta factor (the efficiency of ozone loss mediated by a single iodine atom relative to the ozone loss mediated by a single chlorine atom in a benchmark chemistry-climate state) as a function of future greenhouse gas emissions scenario. We find that iodine-mediated ozone loss is much less sensitive to future changes in the state of the stratosphere than chlorine- and bromine-mediated reactions. Additionally, we demonstrate that the inclusion of the heterogeneous reaction of ozone with aqueous iodide in stratospheric aerosol produces substantial enhancements in the iodine alpha and eta factors relative to evaluations that consider gas-phase iodine reactions only. We conclude that the share of halogen-induced ozone loss due to reactions of iodine will likely be greater in the future stratosphere than it is today. 

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