Jordan R. Schmidt - Publications

Affiliations: 
Chemistry University of Wisconsin, Madison, Madison, WI 
Area:
Computational chemistry
Website:
http://www.chem.wisc.edu/users/schmidt

61 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Muralidharan A, Schmidt JR, Yethiraj A. A Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force-Fields. The Journal of Physical Chemistry. B. PMID 32551633 DOI: 10.1021/Acs.Jpcb.0C04312  0.703
2020 Alexandrova AN, Liu Z-, Schmidt JR, Schneider WF, Solomon GC. Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry C Journal of Physical Chemistry C. 124: 13509-13510. DOI: 10.1021/Acs.Jpcc.0C04150  0.495
2020 Cui K, Schmidt JR. Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods Journal of Physical Chemistry C. 124: 10550-10560. DOI: 10.1021/Acs.Jpcc.0C01220  0.315
2019 Cui K, Yethiraj A, Schmidt JR. Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions. The Journal of Physical Chemistry. B. PMID 31589039 DOI: 10.1021/Acs.Jpcb.9B08033  0.534
2019 Li X, Schmidt JR. Modeling the Nucleation of Weak Electrolytes via Hybrid GCMC/MD Simulation. Journal of Chemical Theory and Computation. 15: 5883-5893. PMID 31588744 DOI: 10.1021/Acs.Jctc.9B00743  0.408
2019 Hermes ED, Janes AN, Schmidt JR. Micki: A python-based object-oriented microkinetic modeling code. The Journal of Chemical Physics. 151: 014112. PMID 31272177 DOI: 10.1063/1.5109116  0.314
2019 Weng T, Schmidt JR. A Flexible and Transferable Ab-initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF. The Journal of Physical Chemistry. A. PMID 30835124 DOI: 10.1021/Acs.Jpca.8B12311  0.386
2019 Han R, Tymińska N, Schmidt JR, Sholl DS. Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks The Journal of Physical Chemistry C. 123: 6655-6666. DOI: 10.1021/Acs.Jpcc.9B00304  0.459
2018 Wu T, Stone ML, Shearer MJ, Stolt MJ, Guzei IA, Hamers RJ, Lu R, Deng K, Jin S, Schmidt JR. Crystallographic Facet Dependence of the Hydrogen Evolution Reaction on CoPS: Theory and Experiments Acs Catalysis. 8: 1143-1152. DOI: 10.1021/Acscatal.7B03167  0.33
2018 Dutta A, Tymińska N, Zhu G, Collins J, Lively RP, Schmidt JR, Vasenkov S. Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8 The Journal of Physical Chemistry C. 122: 7278-7287. DOI: 10.1021/Acs.Jpcc.8B00798  0.344
2018 Han C, Zhang C, Tymińska N, Schmidt JR, Sholl DS. Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations The Journal of Physical Chemistry C. 122: 4339-4348. DOI: 10.1021/Acs.Jpcc.7B12058  0.521
2017 Van Vleet MJ, Misquitta AJ, Schmidt JR. New angles on standard force fields: towards a general approach for treating atomic-level. Journal of Chemical Theory and Computation. PMID 29266931 DOI: 10.1021/Acs.Jctc.7B00851  0.393
2016 McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 27352240 DOI: 10.1021/Acs.Jpcb.6B05328  0.679
2016 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. PMID 27337546 DOI: 10.1021/Acs.Jctc.6B00209  0.391
2016 McDaniel JG, Schmidt JR. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry. PMID 27070322 DOI: 10.1146/Annurev-Physchem-040215-112047  0.611
2016 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. The Journal of Physical Chemistry. B. PMID 26900644 DOI: 10.1021/Acs.Jpcb.5B12371  0.683
2016 Zhang C, Han C, Sholl DS, Schmidt JR. Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. The Journal of Physical Chemistry Letters. PMID 26771275 DOI: 10.1021/Acs.Jpclett.5B02683  0.505
2015 McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Conformational and Dynamic Properties of Polyethylene Oxide in an Ionic Liquid: Development and Implementation of a First Principles Force Field. The Journal of Physical Chemistry. B. PMID 26690901 DOI: 10.1021/Acs.Jpcb.5B10065  0.682
2015 Schmidt JR, Yu K, McDaniel JG. Transferable next-generation force fields from simple liquids to complex materials. Accounts of Chemical Research. 48: 548-56. PMID 25688596 DOI: 10.1021/Ar500272N  0.716
2015 Christianson JR, Schmidt JR. Structural heterogeneity and dynamics of dyes on TiO2: implications for charge transfer across organic-inorganic interfaces. Physical Chemistry Chemical Physics : Pccp. 17: 3731-40. PMID 25557767 DOI: 10.1039/C4Cp04814H  0.323
2015 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. 119: 3143-3152. DOI: 10.1021/Jp511674W  0.582
2015 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. 119: 5293-5300. DOI: 10.1021/Jp5104356  0.578
2015 Dunnington BD, Schmidt JR. Molecular bonding-based descriptors for surface adsorption and reactivity Journal of Catalysis. 324: 50-58. DOI: 10.1016/J.Jcat.2015.01.017  0.335
2014 Choi E, McDaniel JG, Schmidt JR, Yethiraj A. First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters. 5: 2670-4. PMID 26277961 DOI: 10.1021/Jz5010945  0.7
2014 Corcelli SA, Laird BB, Saven JG, Schmidt JR. Tribute to James L. Skinner. The Journal of Physical Chemistry. B. 118: 7669-70. PMID 25031097 DOI: 10.1021/Jp5035486  0.702
2014 McDaniel JG, Schmidt JR. First-principles many-body force fields from the gas phase to liquid: a "universal" approach. The Journal of Physical Chemistry. B. 118: 8042-53. PMID 24655231 DOI: 10.1021/Jp501128W  0.611
2014 Christianson JR, Zhu D, Hamers RJ, Schmidt JR. Mechanism of N2 reduction to NH3 by aqueous solvated electrons. The Journal of Physical Chemistry. B. 118: 195-203. PMID 24320049 DOI: 10.1021/Jp406535P  0.322
2014 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. 5: 2670-2674. DOI: 10.1021/jz5010945  0.64
2014 Laaser JE, Christianson JR, Oudenhoven TA, Joo Y, Gopalan P, Schmidt JR, Zanni MT. 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. 118: 5854-5861. DOI: 10.1021/Jp412402V  0.32
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. The Journal of Physical Chemistry. B. 117: 13291-300. PMID 23841646 DOI: 10.1021/Jp4037217  0.676
2013 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 : Pccp. 15: 5022-9. PMID 23443061 DOI: 10.1039/C3Cp50350J  0.303
2013 McDaniel JG, Schmidt JR. Physically-motivated force fields from symmetry-adapted perturbation theory. The Journal of Physical Chemistry. A. 117: 2053-66. PMID 23343200 DOI: 10.1021/Jp3108182  0.629
2013 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. 117: 17131-17142. DOI: 10.1021/Jp405857P  0.66
2013 Yu K, Schmidt JR. Comment on "how well do metal-organic frameworks tolerate flue gas impurities?" Journal of Physical Chemistry C. 117: 3192. DOI: 10.1021/Jp3126413  0.51
2012 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. 8: 1902-11. PMID 26593824 DOI: 10.1021/Ct300002T  0.351
2012 Yu K, McDaniel JG, Schmidt JR. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. The Journal of Chemical Physics. 137: 244102. PMID 23277923 DOI: 10.1063/1.4769879  0.672
2012 Yu K, Schmidt JR. Many-body effects are essential in a physically motivated CO2 force field. The Journal of Chemical Physics. 136: 034503. PMID 22280763 DOI: 10.1063/1.3672810  0.567
2012 Yu K, Kiesling K, Schmidt JR. Trace flue gas contaminants poison coordinatively unsaturated metal-organic frameworks: Implications for CO 2 adsorption and separation Journal of Physical Chemistry C. 116: 20480-20488. DOI: 10.1021/Jp307894E  0.54
2012 McDaniel JG, Schmidt JR. Robust, transferable, and physically motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 14031-14039. DOI: 10.1021/Jp303790R  0.614
2012 McDaniel JG, Yu K, Schmidt JR. Ab initio, physically motivated force fields for CO 2 adsorption in zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 1892-1903. DOI: 10.1021/Jp209335Y  0.697
2011 Yu K, McDaniel JG, Schmidt JR. Physically motivated, robust, ab initio force fields for CO2 and N2. The Journal of Physical Chemistry. B. 115: 10054-63. PMID 21736354 DOI: 10.1021/Jp204563N  0.712
2011 Yu K, Schmidt JR. Elucidating the crystal face- and hydration-dependent catalytic activity of hydrotalcites in biodiesel production Acs National Meeting Book of Abstracts. DOI: 10.1021/Jp105849D  0.535
2011 Yu K, McDaniel J, Schmidt JR. Understanding the adsorption capacity and selectivity of zeolitic metal-organic frameworks (ZIFs) in flue gas separation: Development and application of physically-motivated first-principles force field for the CO 2/ZIF interaction Acs National Meeting Book of Abstracts 0.653
2009 Mateljevic N, Kerwin J, Roy S, Schmidt JR, Tully JC. Accommodation of gases at rough surfaces Journal of Physical Chemistry C. 113: 2360-2367. DOI: 10.1021/Jp8077634  0.707
2008 Schmidt JR, Shenvi N, Tully JC. Controlling spin contamination using constrained density functional theory. The Journal of Chemical Physics. 129: 114110. PMID 19044953 DOI: 10.1063/1.2978168  0.53
2008 Zwickl J, Shenvi N, Schmidt JR, Tully JC. Transition state barriers in multidimensional Marcus theory. The Journal of Physical Chemistry. A. 112: 10570-9. PMID 18826200 DOI: 10.1021/Jp805065G  0.715
2008 Schmidt JR, Parandekar PV, Tully JC. Mixed quantum-classical equilibrium: Surface hopping. The Journal of Chemical Physics. 129: 044104. PMID 18681631 DOI: 10.1063/1.2955564  0.764
2008 Schmidt JR, Corcelli SA. Infrared absorption line shapes in the classical limit: a comparison of the classical dipole and fluctuating frequency approximations. The Journal of Chemical Physics. 128: 184504. PMID 18532823 DOI: 10.1063/1.2917349  0.362
2008 Shenvi N, Schmidt JR, Edwards ST, Tully JC. Efficient discretization of the continuum through complex contour deformation Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.022502  0.661
2007 Schmidt JR, Tully JC. Path-integral simulations beyond the adiabatic approximation. The Journal of Chemical Physics. 127: 094103. PMID 17824728 DOI: 10.1063/1.2757170  0.55
2007 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. 104: 14215-20. PMID 17576923 DOI: 10.1073/Pnas.0701482104  0.761
2007 Kumar R, Schmidt JR, Skinner JL. Hydrogen bonding definitions and dynamics in liquid water. The Journal of Chemical Physics. 126: 204107. PMID 17552754 DOI: 10.1063/1.2742385  0.519
2007 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. 341: 143-157. DOI: 10.1016/J.Chemphys.2007.06.043  0.577
2006 Li S, Schmidt JR, Skinner JL. Vibrational energy relaxation of azide in water. The Journal of Chemical Physics. 125: 244507. PMID 17199355 DOI: 10.1063/1.2408421  0.682
2006 Li S, Schmidt JR, Piryatinski A, Lawrence CP, Skinner JL. Vibrational spectral diffusion of azide in water. The Journal of Physical Chemistry. B. 110: 18933-8. PMID 16986886 DOI: 10.1021/Jp057568K  0.743
2006 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. The Journal of Chemical Physics. 124: 204110. PMID 16774322 DOI: 10.1063/1.2200690  0.751
2005 Schmidt JR, Corcelli SA, Skinner JL. Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water. The Journal of Chemical Physics. 123: 044513. PMID 16095375 DOI: 10.1063/1.1961472  0.566
2004 Schmidt JR, Corcelli SA, Skinner JL. Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches. The Journal of Chemical Physics. 121: 8887-96. PMID 15527353 DOI: 10.1063/1.1791632  0.558
2004 Schmidt JR, Skinner JL. Brownian motion of a rough sphere and the Stokes-Einstein law Journal of Physical Chemistry B. 108: 6767-6771. DOI: 10.1021/Jp037185R  0.53
2003 Schmidt JR, Skinner JL. Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit Journal of Chemical Physics. 119: 8062-8068. DOI: 10.1063/1.1610442  0.517
2003 Schmidt JR, Sundlass N, Skinner JL. Line shapes and photon echoes within a generalized Kubo model Chemical Physics Letters. 378: 559-566. DOI: 10.1016/S0009-2614(03)01317-4  0.53
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