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Publications in VIVO

Shirts, Michael R



Research Areas research areas


research overview

  • Dr. Shirts's group designs and characterizes new materials at the nanoscale through the use of theory and computation. The group's focus include drug design through prediction of physical properties and binding affinities and the design of novel biomimetic materials. Dr. Shirts is especially interested in the development of computational tools that can fundamentally change molecular design by making searches through chemical and configurations space much more predictive, reliable and efficient.


  • Molecular simulation, biophysics, organic crystals, molecular details of transport, thermodynamics, statistical mechanics, drug design, software development


selected publications


courses taught

  • BCHM 6901 - Research in Biochemistry
    Primary Instructor - Fall 2021 / Spring 2022
    May be repeated up to 15 total credit hours.
  • CHEN 1211 - General Chemistry for Engineers
    Primary Instructor - Fall 2018 / Fall 2019 / Fall 2020 / Fall 2021
    One-semester lecture and recitation course designed for engineering students with more advanced chemistry backgrounds. Topics include stoichiometry; thermodynamics; gases, liquids, and solids; equilibrium; acids and bases; bonding concepts; kinetics; reactions; and materials science. Examples and problems illustrate the application of chemistry to engineering sub-disciplines. Department enforced prerequisite: 4 or 5 on the AP Chemistry exam or passing placement exam score. Recommended corequisite: CHEM 1221. Duplicate Degree Credit Not Granted: CHEM 1021 or 1113 or CHEM 1400 or CHEN 1201 or CHEN 1203 or MCEN 1024.
  • CHEN 4521 - Physical Chemistry for Engineers
    Primary Instructor - Spring 2024
    Examines the laws of classical thermodynamics followed by physical transformations of pure substances, the thermodynamics of simple mixtures and chemical equilibrium. Applies quantum theory to atomic and molecular structure. Presents the concepts and applications of statistical thermodynamics. Introduces rates of chemical reactions, reaction dynamics and catalysis.
  • CHEN 4838 - Special Topics in Chemical Engineering
    Primary Instructor - Spring 2019
    May be repeated up to 6 total credit hours.
  • CHEN 5838 - Special Topics in Chemical Engineering
    Primary Instructor - Spring 2019 / Spring 2021 / Spring 2022 / Fall 2023
    Graduate-selected topics courses offered upon demand. May be repeated up to 6 total credit hours.
  • CHEN 5919 - Special Topics in CHBE
    Primary Instructor - Summer 2018 / Spring 2019 / Fall 2020 / Spring 2022 / Fall 2022
    May be repeated up to 5 total credit hours.


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