Found 54 results
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Hermes E, Jenness G, Schmidt J.R.  2015.  Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis. Molecular Simulation. 41(1-3):123-133.
Cabán-Acevedo M, Stone ML, Schmidt J.R, Thomas JG, Ding Q, Chang H-C, Tsai M-L, He J-H, Jin S.  2015.  Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide. Nature Materials. 14:1245-1251.
McDaniel J, Li S, Tylianakis E, Snurr RQ, Schmidt J.R.  2015.  Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal-Organic Frameworks. Journal of Physical Chemistry C. 119(6):3143–3152.
Fitzgerald S.A., Schloss J.M., Pierce C.J., Thompson B., Roswell J.L.C., Yu K, Schmidt J.R.  2015.  Insights into the Anomalous Vibrational Frequency Shifts of CO2 Adsorbed to Metal Sites in Microporous Frameworks. Journal of Physical Chemistry C. 119(10):5293–5300.
Dunnington B, Schmidt J.R.  2015.  Molecular bonding-based descriptors for surface adsorption and reactivity. Journal of Catalysis. 324:50–58.
Dunnington B, Schmidt J.R.  2015.  A projection-free method for representing plane-wave DFT results in an atom-centered basis. Journal of Chemical Physics. 143(10)
Christianson J, Schmidt J.R.  2015.  Structural Heterogeneity and Dynamics of Dyes on TiO2: Implications for Charge Transfer across Organic-Inorganic Interfaces. Physical Chemistry Chemical Physics. 17(5):3731-3740.
Schmidt J.R, Yu K, McDaniel J.  2015.  Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 48(3):548–556.