Theoretical and computational chemistry of environmental interfaces



  • Mar. 2014:  Xu Huang and Sai Kumar Ramadugu represent the group at the American Physical Society March Meeting in Denver, CO.  Talks:  "Surface-Specific Hubbard U Calculations for alpha-Fe2O3(0001) Surfaces," (Huang, Ramadugu, Mason) and "Density Functional Theory Studies of Sb(V) Oxyanion Adsorption on alpha-Al2O3 (1-102) Surfaces," (Ramadugu and Mason).
  • Dec. 2013:  John Herr and Judy He present posters for their respective projects at UI's Fall Undergraduate Research Fesitval.
  • Oct. 2013: A big congratulations to Katie and Mary, who each have a paper accepted and in print!  Visit the "Publications" tab for links.
  • Sept. 2013: Katie, Mary, and Sai represent the group at the National ACS Meeting in Indianapolis.  Katie presented her project on predicting the reactivity of aqueous aluminum hydroxide nanoparticles.  Sai gave a presentation on Sb(V) adsorption on aluminum and iron oxides.  Mary gave a poster presentation of her project on DFT-GGA errors in NO chemisorption, and won one of only 4 poster awards given out in the COLL division!  Great job by all!
  • Sept. 2013: SEM gives a seminar to the Materials Science Department at the University of Iowa:  "Exploring bonding competition and adsorption-induced substrate changes through DFT calculations of geochemical models."
  • Sept. 2013: John Herr and Judy He sign up as undergraduate researchers.  John is working on verifying experimental structures for Fe(II) adsorption on Fe2O3 surfaces, while Judy is comparing sulfate adsorption on hydroxylated surfaces and nanoparticles.
  • June 2013: CGRER Summer Intern Randall Holmes (Stanford University) starts work in the group simulating the properties of aqueous nanoparticles.  In particular, Randall is interested in delineating reactivity trends in Al-13 Keggins with substituted tetrahedral-site cations.
  • June 2013: Dr. Sai Kumar Ramadugu joins the group as a postdoctoral scholar.
  • May 2013: Katie Corum and Xu Huang present posters at the Midwest Theoretical Chemistry Conference, held at The University of Illinois at Urbana-Champaign.
  • May 2013: Katie Corum receives an Outstanding Teaching Award for her work as a TA in the department.
  • May 2013: SEM receives NSF CAREER award:  The Environmental Chemical Sciences Program in the Chemistry Division at the National Science Foundation supports the research of Professor Sara E. Mason at the University of Iowa who will direct a project whose ultimate goal is to develop quantum nanogeochemistry as a platform, (1) to provide fundamental understanding of environmental nanoparticle (ENP) structure-reactivity, (2) to merge distinct theories of ENP reactivity, and, (3) to recruit community college (CC) students for training opportunities at the university level.
    Department News on SEM's CAREER Grant.
    Iowa Now Coverage.

  • May 2013: Katie Corum successfully completes her comprehensive exam and becomes the first doctoral candidate in the group!
  • April 2013: SEM represents the group at the National ACS Meeting in New OrleansPredicting aqueous aluminum hydroxide nanoparticle reactivity (invited, co-author Katie Corum) as part of the Geochemistry Symposium:  Atomistic Computational Geochemistry: Atomic-Level Processes with Macroscopic Implications, and DFT studies of how particle history and bonding competition affect reactivity in model rutile TiO2-water interface (co-author Diane Neff) as part of the Colloid and Surface's poster session on Fundamental Research in Colloid and Surface Science.
  • April 2013: Katie Corum & Xu Huang present their projects at the Jakobsen Graduate Conference.
  • February 2013: Katie presents her 2nd year seminar:  Physical and Environmental Chemistry Seminar - "Predicting Aqueous Aluminum Hydroxide Nanoparticle Reactivity" - Katharine Corum - Department of Chemistry - University of Iowa.
  • January 2013: Graduate students Mary (Xu) Huang and Drona Raj Baral join the group.
  • June 2012: "Comparative DFT study of inner-sphere As(III) complexes on hydrated alpha-Fe2O3(0001) surface models" is accepted to the Journal of Environmental Monitoring, as part of a themed issue on Emerging Investigators. Department News on SEM as an Emerging Investigator.
  • June 2012: SEM presents a talk titled "Linking macroscopic environmental interface reactivity to microscopic properties" at the Midwestern Theoretical Chemistry Conference, held at University of Wisconsin Madison.
  • June 2012: Dr. Diane L. Neff steps on board as the first postdoc in the Mason Group, and undergraduate Elizabeth Curley joins the group for the summer.
  • March 2012: SEM gives two invited talks at the Spring National ACS Meeting held in San Diego, CA: "Theoretical studies of the reactive properties of environmental oxide nanomaterials" and "DFT studies of arsenate and arsenite surface complexes on ideal and defective hematite-water interfaces."
  • January 2012: Graduate Student Katie Witkin starts work in the Group.
  • November 2011: "DFT Study of Sb(III) and Sb(V) Adsorption and Heterogeneous Oxidation on Hydrated Oxide Surfaces" (by Mason, Trainor, and Goffinet) is accepted to a special "Modeling in Materials Chemistry" issue of Computational and Theoretical Chemistry.
  • October 2011: SEM presents "Comparative DFT studies for molecular-level understanding of environmental interface reactivity" as an invited contribution to the Stanford Center for Computational Earth and Environmental Science Seminar Series on Computational Geosciences.


Link to SEM's Fall 2011 ACS Talk: Applications of density functional theory modeling to the understanding and prediction of environmental interface reactivity
(Click on "View" to start the audio synchronized presentation).

  • Mason Group compute cluster

    Mason Group compute cluster

  • Delocalized orbital in a As(III)/hematite surface complex

    Delocalized orbital in a As(III)/hematite surface complex

  • Xu Huang by her poster at MWTCC

    Xu Huang by her poster at MWTCC

  • Katie Corum by her poster at MWTCC

    Katie Corum by her poster at MWTCC