All Faculty and Research Staff Publications

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2009
Mateljevic N, Kerwin J, Roy S, Schmidt JR, Tully JC. Accommodation of Gases at Rough Surfaces. Journal of Physical Chemistry C. 2009 ;113:2360-2367.
2012
McDaniel JG, Yu K, Schmidt JR. Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks. Journal of Physical Chemistry C. 2012 ;116:1892-1903.
Yu K, McDaniel JG, Schmidt JR. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. Journal of Chemical Physics. 2012 ;137:244102/1-244102/11.
Dunnington BD, Schmidt JR. Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory. Journal of Chemical Theory and Computation. 2012 ;8:1902-1911.
Yu K, Schmidt JR. Many-body effects are essential in a physically motivated CO2 force field. Journal of Chemical Physics. 2012 ;136:034503/1-034503/7.
McDaniel JG, Schmidt JR. Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks. Journal of Physical Chemistry C. 2012 ;116:14031-14039.
Largent RJ, Polik WF, Schmidt JR. Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules. Journal of Computational Chemistry. 2012 ;33:1637-1642.
Yu K, Kiesling K, Schmidt JR. Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal-Organic Frameworks: Implications for CO2 Adsorption and Separation. Journal of Physical Chemistry C. 2012 ;116:20480-20488.
2015
Hermes ED, Jenness GR, Schmidt JR. Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis. Molecular Simulation. 2015 ;41:123-133.
Caban-Acevedo M, Stone ML, Schmidt JR, Thomas JG, Ding Q, Chang HC, Tsai ML, He JH, Jin S. Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide. Nature Materials. 2015 ;14:1245-1251.
McDaniel JG, Li S, Tylianakis E, Snurr RQ, Schmidt JR. Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal-Organic Frameworks. Journal of Physical Chemistry C. 2015 ;119:3143-3152.
FitzGerald SA, Schloss JM, Pierce CJ, Thompson B, Rowsell JLC, Yu K, Schmidt JR. Insights into the Anomalous Vibrational Frequency Shifts of CO2 Adsorbed to Metal Sites in Microporous Frameworks. Journal of Physical Chemistry C. 2015 ;119:5293-5300.
Dunnington BD, Schmidt JR. Molecular bonding-based descriptors for surface adsorption and reactivity. Journal of Catalysis. 2015 ;324:50-58.
Dunnington BD, Schmidt JR. A projection-free method for representing plane-wave DFT results in an atom-centered basis. Journal of Chemical Physics. 2015 ;143.
Christianson JR, Schmidt JR. Structural heterogeneity and dynamics of dyes on TiO2: implications for charge transfer across organic-inorganic interfaces. Physical Chemistry Chemical Physics. 2015 ;17:3731-3740.
Schmidt JR, Yu K, McDaniel JG. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 2015 ;48:548-556.

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