General Lab Information

Sara E. Mason

Group Leader, Theory and Computation, Center for Functional Nanomaterials

Sara E. Mason

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-5996

Preferred Gender Pronouns (PGPs): (she | they)

Theory and modeling play a unique role in nanomaterial discovery, driven by new molecular-level understanding of structure, properties, and the physiochemical controls that govern them. Many chemical processes occur at the interfaces between nanomaterials and surrounding conditions, either operational or environmental. The inherent structural complexity and heterogeneity motivates integrated approaches. The approach in my research is built on  strong and tightly integrated collaborations with experimentalists. We go on to adapt, develop, and apply methodology that incorporates electronic structure calculations with thermodynamics modeling. In this way, we bridge the gap between what can be measured and modeled, with impact on nanoscience from energy storage to agriculture.

Research | Education | Appointments | Publications | Highlights | Awards

Research Activities

Sara E. Mason on Google Scholar

The NSF Center for Sustainable Nanotechnology


Carbon Capture


A.A.S. Chemical Technology, Monroe Community College, 1999

B.S. Chemistry (minor: mathematics), St. John Fisher College, 2002

Ph.D. Chemistry, University of Pennsyvlania, 2007

Professional Appointments

  • NIST-NRC Research Associate, 2007-2010
  • Assistant Professor, University of Iowa, 2010-2017
  • Associate Professor, University of Iowa, 2017-2022
  • Adjunct Associae Professor, University of Iowa, 2022-present
    Mason Group Page UI

Selected Publications

  • Hudson BG, Green CM, Pandiakumar AK, et al (2023) Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials. Environmental Science: Nano.
  • Rajapaksha H, Augustine LJ, Mason SE, Forbes TZ (2023) Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System. Angewandte Chemie International Edition 62:.
  • Augustine LJ, Pyrch MMF, Kravchuk DV, et al (2023) Density Functional Theory Guided Investigation of Ligand-Induced Neptunyl-Neptunyl Interactions. European Journal of Inorganic Chemistry 26:.
  • Pyrch MMF, Bjorklund JL, Williams JM, et al (2022) Investigations of the Cobalt Hexamine Uranyl Carbonate System: Understanding the Influence of Charge and Hydrogen Bonding on the Modification of Vibrational Modes in Uranyl Compounds. Inorganic Chemistry 61:15023–15036.
  • Augustine LJ, Abbaspour Tamijani A, Bjorklund JL, et al (2022) Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis. Journal of Colloid and Interface Science 609:469–481.
  • Bjorklund JL, Shohel M, Bennett JW, et al (2021) Density functional theory and thermodynamics analysis of MAl12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation. The Journal of Chemical Physics 154:064303.
  • Alalwan HA, Augustine LJ, Hudson BG, et al (2021) Linking Solid-State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion. ACS Applied Energy Materials 4:1163–1172.
  • Ma C, Borgatta J, Hudson BG, et al (2020) Advanced material modulation of nutritional and phytohormone status alleviates damage from soybean sudden death syndrome. Nature Nanotechnology 15:1033–1042.

Research Highlights

Diverse Team Tackling Nanotechnology

Sustainable Nanotechnology

Nanoscale Micronutrients

Finding Nanomaterials on the Computer

Awards & Recognition

  • Emerging Investigator, Environmenal Science: Nano (2020)
  • Rising Star Award, St. John Fisher College Science and Technology Alumni Association (2014)
  • NSF CAREER award, Developing Quantum Nanogeochemistry for Molecular Studies and Inclusive Education (2013)
    Emerging Investigator, Journal of Environmental Monitoring (2012)
  • National Research Council Fellowship (2007-2010)
  • Ahmed Zewail Fellowship, University of Pennsylvania (2002)
Sara E. Mason

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-5996

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