Found 49 results
Filters: Author is Schmidt, J. R. [Clear All Filters]
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
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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
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2020. 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.
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2016. Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis. Molecular Simulation. 41(1-3):123-133.
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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.
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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.
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2015. Molecular bonding-based descriptors for surface adsorption and reactivity. Journal of Catalysis. 324:50–58.
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2015. A projection-free method for representing plane-wave DFT results in an atom-centered basis. Journal of Chemical Physics. 143(10)
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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.
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2015. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 48(3):548–556.
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2015. 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.
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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.
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2014. First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters. 5:2670–2674.
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2014. Mechanism of N2 Reduction to NH3 by Aqueous Solvated Electrons. The Journal of Physical Chemistry B. 118(1):195-203.
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2014. Vertical Heterostructures of Layered Metal Chalcogenides by van der Waals Epitaxy. Nano Letters. 14(6):3047–3054.
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2014. Comment on “How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?” The Journal of Physical Chemistry C. 117(6):3192-3192.
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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.
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2013. Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry A. 117(10):2053–2066.
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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.
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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.
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2013. Unraveling the Role of Metal–Support Interactions in Heterogeneous Catalysis: Oxygenate Selectivity in Fischer–Tropsch Synthesis. ACS Catalysis. 3(12):2881–2890.
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2013. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. The Journal of Chemical Physics. 137(24):244102.
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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.
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2012. Many-body effects are essential in a physically motivated CO2 force field. The Journal of Chemical Physics. 136(3):034503.
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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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