All Faculty and Research Staff Publications

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2016
McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. Journal of Physical Chemistry B. 2016 ;120:7024-7036.
Van Vleet MJ, Misquitta AJ, Stone AJ, Schmidt JR. Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. Journal of Chemical Theory and Computation. 2016 ;12:3851-3870.
Christl I, Ruiz M, Schmidt JR, Pedersen JA. Clarithromycin and Tetracycline Binding to Soil Humic Acid in the Absence and Presence of Calcium. Environmental Science & Technology. 2016 ;50:9933-9942.
Zhang CY, Han C, Sholl DS, Schmidt JR. Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. Journal of Physical Chemistry Letters. 2016 ;7:459-464.
McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field. Journal of Physical Chemistry B. 2016 ;120:231-243.
Son CY, McDaniel JG, Schmidt JR, Cui Q, Yethiraj A. First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4-: An Alternative to Charge Scaling. Journal of Physical Chemistry B. 2016 ;120:3560-3568.
McDaniel JG, Schmidt JR. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. In: Johnson MA, Martinez TJ Annual Review of Physical Chemistry. Vol. 67. Annual Review of Physical Chemistry. Palo Alto: Annual Reviews; 2016. pp. 467-488.
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.
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.
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.

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