Biblio

Found 49 results
Filters: Author is Schmidt, J. R.  [Clear All Filters]
2020
Cui K, Schmidt J.R.  2020.  Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods. The Journal of Physical Chemistry C. 124(19):10550-10560
Liu R, Elleuch O, Wan Z, Zuo P, Janicki TD, Alfieri AD, Babcock SE, Savage DE, Schmidt J.R, Evans PG et al..  2020.  Phase Selection and Structure of Low-Defect-Density γ-Al2O3 Created by Epitaxial Crystallization of Amorphous Al2O3. ACS Applied Materials & Interfaces. 12(51):57598-57608
2016
McDaniel J, Choi E, Son C-Y, Schmidt J.R, Yethiraj A.  2016.  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. 120(1):231-243.
2015
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.
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.
2014
Laaser JE, Christianson J, Oudenhoven TA, Joo Y, Gopalan P, Schmidt J.R, Zanni MT.  2014.  Dye Self-association Identified by Intermolecular Couplings Between Vibrational Modes as Revealed by Infrared Spectroscopy, and Implications for Electron Injection. The Journal of Physical Chemistry C. 118(11):5854-5861.
McDaniel J, Schmidt J.R.  2014.  First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach. The Journal of Physical Chemistry B. 118(28):8042–8053.
McDaniel J, Choi E, Schmidt J.R, Yethiraj A.  2014.  First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters. 5:2670–2674.
Christianson J, Zhu D, Hamers RJ, Schmidt J.R.  2014.  Mechanism of N2 Reduction to NH3 by Aqueous Solvated Electrons. The Journal of Physical Chemistry B. 118(1):195-203.
Zhang X, Meng F, Christianson J, Arroyo-Torres C, Lukowski M, Liang D, Schmidt J.R, Jin S.  2014.  Vertical Heterostructures of Layered Metal Chalcogenides by van der Waals Epitaxy. Nano Letters. 14(6):3047–3054.
2013
Yu K, Schmidt J.R.  2013.  Comment on “How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?” The Journal of Physical Chemistry C. 117(6):3192-3192.
McDaniel J, Yu K, Schmidt J.R.  2013.  Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal-Organic Frameworks. The Journal of Physical Chemistry C. 117(33):17131-17142.
McDaniel J, Schmidt J.R.  2013.  Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry A. 117(10):2053–2066.
Dunnington B, Galeev T, Schmidt J.R, Boldyrev A.  2013.  Solid State Adaptive Natural Density Partitioning: A Tool for Deciphering Multi-center Bonding in Periodic Systems. Physical Chemistry Chemical Physics. 15(14):5022-5029.
Carr J, Buchanan L, Schmidt J.R, Zanni MT, Skinner J.L.  2013.  Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation. The Journal of Physical Chemistry B. 117(42):13291-13300.
Jenness G, Schmidt J.R.  2013.  Unraveling the Role of Metal–Support Interactions in Heterogeneous Catalysis: Oxygenate Selectivity in Fischer–Tropsch Synthesis. ACS Catalysis. 3(12):2881–2890.
2012
Yu K, McDaniel J, Schmidt J.R.  2012.  An efficient multi-scale lattice model approach to screening nano-porous adsorbents. The Journal of Chemical Physics. 137(24):244102.
Dunnington B, Schmidt J.R.  2012.  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. 8(6):1902-1911.
Yu K, Schmidt J.R.  2012.  Many-body effects are essential in a physically motivated CO2 force field. The Journal of Chemical Physics. 136(3):034503.
McDaniel J, Schmidt J.R.  2012.  Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry C. 116(26):14031-39.

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