All Stories

  1. Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Professor Randall Q Snurr

  2. Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

    Article • The Journal of Chemical Physics, July 2021, American Institute of Physics

    Professor Randall Q Snurr

  3. Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

    Article • Molecular Physics, August 2019, Taylor & Francis

    Scott Bobbitt, Professor Randall Q Snurr

  4. Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

    Article • Molecular Simulation, April 2019, Taylor & Francis

    Professor Randall Q Snurr, Scott Bobbitt

  5. Diffusive Spreading in Nature, Technology and Society By ArminBunde, JürgenCaro, JörgKärger, and GeroVogl, Editors. Springer: Cham, Switzerland, 2018, 418 pages, $139

    Article • AIChE Journal, January 2019, Wiley

    Professor Randall Q Snurr

  6. Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

    Article • Journal of Materials Chemistry A, January 2016, Royal Society of Chemistry

    Professor Randall Q Snurr

  7. The materials genome in action: identifying the performance limits for methane storage

    Article • Energy & Environmental Science, January 2015, Royal Society of Chemistry

    Professor Randall Q Snurr

  8. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks

    Article • Energy & Environmental Science, January 2015, Royal Society of Chemistry

    Professor Randall Q Snurr

  9. A MOF platform for incorporation of complementary organic motifs for CO2 binding

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Professor Randall Q Snurr

  10. A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Randall Q Snurr

  11. The effect of pyridine modification of Ni–DOBDC on CO2 capture under humid conditions

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Professor Randall Q Snurr

  12. High-throughput computational screening of metal–organic frameworks

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    Professor Randall Q Snurr

  13. Water adsorption in UiO-66: the importance of defects

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Professor Randall Q Snurr

  14. A zwitterionic metal–organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Professor Randall Q Snurr