个人简介

B.S. 2001, Hope College Ph.D. 2006, University of Wisconsin-Madison Postdoctoral Associate at Yale University

研究领域

Materials/Physical

The Schmidt group applies a diverse set of computational approaches to study complex materials, often with direct applications to problems of relevance to energy / fuels. Our research spans the areas of statistical mechanics, electronic structure theory, and dynamics. We utilize both established and novel computational methodologies, including: atomistic molecular dynamics simulations, high-level electronic structure, energy decomposition analysis, QM/MM approaches, path-integral techniques, etc. Current areas of application include nano-porous materials for flue gas separation, enabling energy-efficient CO2 sequestration; and heterogeneous catalytic conversion of biomass to liquid fuel.

近期论文

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McDaniel JG, Choi E, Son CYun, Schmidt J.R, Yethiraj A. 2016. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. J. Phys. Chem. B. 120(28):7024-7036. Van Vleet MJ, Misquitta AJ, Stone AJ, Schmidt J.R. 2016. Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. J. Chem. Theory Comput. 12(8):3851-3870. Christi I, Ruiz M, Schmidt J.R., Pederson JA. 2016. Clarithromycin and Tetracycline Binding to Soil Humic Acid in the Absence and Presence of Calcium. Environmental Science Technology. Article ASAP Zhang C, Han C, Sholl DS, Schmidt J.R. 2016. Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. The Journal of Physical Chemistry Letters. 7:459-464. 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. Son CYun, McDaniel JGatten, Schmidt JR, Cui Q, Yethiraj A. 2016. First Principles United Atom Force Field for the Ionic Liquid [BMIM][BF4] : An Alternative to Charge Scaling. J. Phys. Chem B. 120(14):3560-3568. McDaniel JG, Schmidt J.R. 2016. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry. 67:467-488. Schmidt J.R, Yu K, McDaniel J. In Press. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 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. Dunnington B, Schmidt J.R. 2015. Molecular bonding-based descriptors for surface adsorption and reactivity. Journal of Catalysis. 324:50–58. 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. 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. 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. 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.