Publications

Hermes ED, Janes AN, Schmidt JR. Mechanistic Insights into Solution-Phase Oxidative Esterification of Primary Alcohols on Pd(111) from First-Principles Microkinetic Modeling. ACS Catalysis. 2018;8:272-282.
Song B, Li K, Yin Y, Wu T, Dang LN, Caban-Acevedo M, et al.. Tuning Mixed Nickel Iron Phosphosulfide Nanosheet Electrocatalysts for Enhanced Hydrogen and Oxygen Evolution. ACS Catalysis. 2017;7:8549-8557.
McDaniel JG, Schmidt JR. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. In: Johnson MA, Martinez TJ. Annual Review of Physical Chemistry. Palo Alto: Annual Reviews; 2016. pp. 467-488.
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.
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.
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, 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.
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.
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.
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.
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.
Caban-Acevedo M, Stone ML, Schmidt JR, Thomas JG, Ding Q, Chang HC, et al.. Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide. Nature Materials. 2015;14:1245-1251.
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.
FitzGerald SA, Schloss JM, Pierce CJ, Thompson B, Rowsell JLC, Yu K, et al.. 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.
Zhang XW, Meng F, Christianson JR, Arroyo-Torres C, Lukowski MA, Liang D, et al.. Vertical Heterostructures of Layered Metal Chalcogenides by van der Waals Epitaxy. Nano Letters. 2014;14:3047-3054.
Laaser JE, Christianson JR, Oudenhoven TA, Joo Y, Gopalan P, Schmidt JR, et al.. Dye Self-Association Identified by Intermolecular Couplings between Vibrational Modes As Revealed by Infrared Spectroscopy, and Implications for Electron Injection. Journal of Physical Chemistry C. 2014;118:5854-5861.
McDaniel JG, Schmidt JR. First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A "Universal" Approach. Journal of Physical Chemistry B. 2014;118:8042-8053.
Choi E, McDaniel JG, Schmidt JR, Yethiraj A. First-Principles, Physically Motivated Force Field for the Ionic Liquid BMIM BF4. Journal of Physical Chemistry Letters. 2014;5:2670-2674.
Christianson JR, Zhu D, Hamers RJ, Schmidt JR. Mechanism of N-2 Reduction to NH3 by Aqueous Solvated Electrons. Journal of Physical Chemistry B. 2014;118:195-203.
McDaniel JG, Yu K, Schmidt JR. Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal-Organic Frameworks. Journal of Physical Chemistry C. 2013;117:17131-17142.
McDaniel JG, Schmidt JR. Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory. Journal of Physical Chemistry A. 2013;117:2053-2066.
Jenness GR, Schmidt JR. Unraveling the Role of Metal-Support Interactions in Heterogeneous Catalysis: Oxygenate Selectivity in Fischer-Tropsch Synthesis. Acs Catalysis. 2013;3:2881-2890.
Galeev TR, Dunnington BD, Schmidt JR, Boldyrev AI. Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems. Physical Chemistry Chemical Physics. 2013;15:5022-5029.
R. Jeffrey C, Zhu D, J. Robert H, Schmidt JR. Mechanism of N2 Reduction to NH3 by Aqueous Solvated Electrons. Journal of Physical Chemistry B. 2013;.
Carr JK, Buchanan LE, Schmidt JR, Zanni MT, Skinner JL. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation. Journal of Physical Chemistry B. 2013;117:13291-13300.
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.
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.
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.
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.
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, Schmidt JR. Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production. Journal of Physical Chemistry C. 2011;115:1887-1898.
Yu K, McDaniel JG, Schmidt JR. Physically Motivated, Robust, ab Initio Force Fields for CO(2) and N(2). Journal of Physical Chemistry B. 2011;115:10054-10063.
Paoprasert P, Laaser JE, Xiong W, Franking RA, Hamers RJ, Zanni MT, et al.. Bridge-Dependent Interfacial Electron Transfer from Rhenium-Bipyridine Complexes to TiO2 Nanocrystalline Thin Films. Journal of Physical Chemistry C. 2010;114:9898-9907.
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.
Zwickl J, Shenvi N, Schmidt JR, Tully JC. Transition State Barriers in Multidimensional Marcus Theory. Journal of Physical Chemistry A. 2008;112:10570-10579.
Shenvi N, Schmidt JR, Edwards ST, Tully JC. Efficient discretization of the continuum through complex contour deformation. Physical Review A. 2008;78.
Schmidt JR, Shenvi N, Tully JC. Controlling spin contamination using constrained density functional theory. Journal of Chemical Physics. 2008;129.
Schmidt JR, Parandekar PV, Tully JC. Mixed quantum-classical equilibrium: Surface hopping. Journal of Chemical Physics. 2008;129:044104/1-044104/6.
Schmidt JR, Corcelli SA. Infrared absorption line shapes in the classical limit: A comparison of the classical dipole and fluctuating frequency approximations. Journal of Chemical Physics. 2008;128:184504/1-184504/7.
Schmidt JR, Tully JC. Path-integral simulations beyond the adiabatic approximation. Journal of Chemical PhysicsJournal of Chemical Physics. 2007;127:094103/1-094103/7.
Schmidt JR, Roberts ST, Loparo JJ, Tokmakoff A, Fayer MD, Skinner JL. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?. Chemical Physics. 2007;341:143-157.
Kumar R, Schmidt JR, Skinner JL. Hydrogen bonding definitions and dynamics in liquid water. Journal of Chemical Physics. 2007;126.
Auer B, Kumar R, Schmidt JR, Skinner JL. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O. Proceedings of the National Academy of Sciences of the United States of America. 2007;104:14215-14220.
Li S, Schmidt JR, Skinner JL. Vibrational energy relaxation of azide in water. Journal of Chemical Physics. 2006;125.
Li S, Schmidt JR, Piryatinski A, Lawrence CP, Skinner JL. Vibrational Spectral Diffusion of Azide in Water. Journal of Physical Chemistry B. 2006;110:18933-18938.
Li S, Schmidt JR, Corcelli SA, Lawrence CP, Skinner JL. Approaches for the calculation of vibrational frequencies in liquids: Comparison to benchmarks for azide/water clusters. Journal of Chemical Physics. 2006;124:204110/1-204110/11.
Schmidt JR, Corcelli SA, Skinner JL. Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water. Journal of Chemical Physics. 2005;123:044513/1-044513/13.
Schmidt JR, Corcelli SA, Skinner JL. Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches. Journal of Chemical Physics. 2004;121:8887-8896.
Schmidt JR, Skinner JL. Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry B. 2004;108:6767-6771.
Schmidt JR, Sundlass N, Skinner JL. Line shapes and photon echoes within a generalized Kubo model. Chemical Physics Letters. 2003;378:559-566.
Schmidt JR, Skinner JL. Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit. Journal of Chemical Physics. 2003;119:8062-8068.