Refereed Publications and Book Chapters

Google Scholar Profile

Recent Publications    2016-2019    2011-2015    2006-2010    2001-2005    1996-2000    1989-1995    Book Chapters and Proceedings

Recent Publications

  1. N. Mehra and W. F. Schneider, “Density functional theory and microkinetics of ethylene chain growth and termination on silica grafted group 4 metal hydrides,” Catal. Sci. Technol. 2024, 4869-4881. https://doi.org/10.1039/D4CY00684D

  2. A. Goswami, S. Krishna, R. Gounder, W. F. Schneider “Kinetic Monte Carlo Analysis Reveals Non-mean-field Active Site Dynamics in Cu–Zeolite-Catalyzed NOx Reduction”, ACS Catal. 2024, 14, 8376-8388. https://doi.org/10.1021/acscatal.4c01856

  3. L.N. Wilcox, J. Rebolledo-Oyarce, A. D. Mikes, Y. Wang, W. F. Schneider, and R. Gounder, “Structure and Reactivity of Binuclear Cu Active Sites in Cu-CHA Zeolites for Stoichiometric Partial Methane Oxidation to Methanol,” ACS Catal. 2024, 14, 3647-3663. https://doi.org/10.1021/acscatal.3c06181

  4. G. Lee, C. Yan, W. F. Schneider, D. B. Go, and C. P. O’Brien, “Observation and Characterization of Vibrationally Active Surface Species Accessed with Nonthermal Nitrogen Plasmas,” ACS Appl. Mater. Interfaces 2024, 16, 4561-4569. https://doi.org/10.1021/acsami.3c14965

  5. S. Ghosh, D. Haycock, N. Mehra, S. Bera, H. Johnson, I. L. Roiban, M. Aouine, P. Vernoux, P. Thüne, W. F. Schneider, and M.N. Tsampas, “Climbing the Hydrogen Evolution Volcano with a NiTi Shape Memory Alloy,” J. Phys. Chem. Lett. 2024, 15, 933-939. https://doi.org/10.1021/acs.jpclett.3c03216

  6. C. Waitt, X. Gao, R. Gounder, A DeBellis, S. Prasad, A. Moini, and W. F. Schneider, “Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors,” J. Phys. Chem. C 2023, 127, 22740-22751. https://doi.org/10.1021/acs.jpcc.3c05421

  7. M. DeLuca, C. B. Jones, S. H. Krishna, A. Goswami, R. Saxena, S. Li, S. Prasad, A. Moini, W. F. Schneider, and R. Gounder, “Effects of zeolite framework topology on Cu(I) oxidation and Cu(II) reduction kinetics of NOx selective catalytic reduction with NH3,” Chem Catalysis 2023, 3, 100726. https://doi.org/10.1016/j.checat.2023.100726

  8. A. Goswami and W. F. Schneider, “Mean field model parameterization to recover coverage-dependent kinetics”, J. Catal. 2023, 426, 352-360. https://doi.org/10.1016/j.jcat.2023.07.013

  9. S. H. Krishna, A. Goswami, Y. Wang, C. B. Jones, D. P. Dean, J. T. Miller, W. F. Schneider, and R. Gounder, “Influence of Framework Al Density in Chabazite Zeolites on Copper Ion Mobility and Reactivity During NOx Selective Catalytic Reduction with NH3,” Nature Catal. 2023, 6, 276-285. https://doi.org/10.1038/s41929-023-00932-5

  10. J. T. Crum, J. R. Crum, C. Taylor, and W. F. Schneider, “Characterization and Analysis of Ring Topology of Zeolite Frameworks,” Meso. Micro. Mater. 2023, 351, 112466. https://doi.org/10.1016/j.micromeso.2023.112466

  11. X. Wang, Y. Wang, A. Moini, R. Gounder, E. J. Maginn, and W. F. Schneider, “Influence of N,N,N-trimethyl-1-adamantyl ammonium (TMAda+) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite,” Chem. Mater. 2022, 34, 10811-10822. https://doi.org/10.1021/acs.chemmater.2c01465

  12. P. Barboun, H. Otor, H. Ma, A. Goswami, W. F. Schneider, J. C. Hicks, “Plasma-Catalyst Reactivity Control of Surface Nitrogen Species through Plasma-Temperature programmed Hydrogenation to Ammonia.” ACS Sus. Chem. Eng. 2022, 10, 15741-15748. https:/doi.org/10.1021/acssuschemeng.2c04217

  13. Lee, S.; Nimlos, C. T,; Kipp, E. R.; Wang, Y.; Gao, X., Schneider, W. F.; Lusardi, M.; Vattipalli, V.; Prasad, S.; Moini, A.; Gounder, R. “Evolution of Framework Al Arrangements in CHA Zeolites during Crustallization in the Presence of Organic and Inorganic Structure-Directing Agents,” Crystal Growth & Design 2022, 22, 6275-6295. https://doi.org/10.1021/acs.cgd.2c00856

  14. J. Ko, and W. F. Schneider, “Computational screen of M$_2$P Metal Phosphides for Catalytic Ethane Dehydration,” Catal. Sci. Technol. 2022, /12, 5629-5639. https://doi.org/10.1039/D2CY00602B

  15. J. Ko, H. Ma, and W. F. Schneider, “Kinectic origins of high selectivity of metal phosphides for dehydrogenation,” Ind & Chem. Res. 2022, 61, 12083-12091. https://doi.org/10.1021/acs.iecr.2c02044

  16. H. Ma, R. K. Sharma, S. Welzel, M. C. M. van de Sanden, M. N. Tsampas, W. F. Schneider, “Observation and rationalization of nitrogen oxidation enabled only by coupled plasma and catalyst” Nat. Commun. 2022, 13, 402. doi:10.1038/s41467-021-27912-2

  17. A. Goswami, H. Ma, W. F. Schneider, “Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions” J. Catal. 2022, 405, 410-418. doi:10.1016/j.jcat.2021.12.005

  18. J. Easa, C. Yan, W. F. Schneider, C. P. O’Brien, “CO and C3H6 poisoning of hydrogen permeation across Pd77Ag23 alloy membranes: A comparative study with pure palladium,” Chemical Engineering Journal 2022, 430, 133080. doi:10.1063/1.2064628

  19. Y. Engelmann, K. V. Veer, Y. Gorbanev, E. C. Neyts, W. F. Schneider, A. Bogaerts, “Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions” ACS Sustainable Chem. Eng. 2021, 9, 13151-13163. doi:10.1021/acssuschemeng.1c02713

  20. C. Waitt, A. R. Miles, W. F. Schneider, “Adsorbate Free Energies from DFT-Derived Translational Energy Landscapes” J. Phys. Chem C. 2021, 125, 20331-20342. doi:10.1021/acs.jpcc.1c05917

  21. P. Nematollahi, H. Ma, W. F. Schneider, E. C. Neyts, “DFT and Microkinetic Comparison of Ru-Doped Porphyrin-like Graphene and Nanotubes toward Catalytic Formic Acid Decomposition and Formation,” J. Phys. Chem. C 2021, 125, 18673–18683. DOI: 10.1021/acs.jpcc.1c03914

  22. H. Ma, W. F. Schneider, “Plasma-catalyst modeling for materials selection: challenges and opportunities in nitrogen oxidation,” J. Phys. D: Appl. Phys. 2021, 54, 454004. doi:10.1088/1361-6463/ac1bd1

  23. P. M. Barboun, L. L. Daemen, C. Waitt, Z. Wu, W. F. Schneider, J. C. Hicks, “Inelastic Neutron Scattering Observation of Plasma-Promoted Nitrogen Reduction Intermediates on Ni/γ-Al2O3,” ACS Energy Lett. 2021, 6, 2048-2053. doi:10.1021/acsenergylett.1c00643

  24. P. M. Kester, J. T. Crum, S. Li, W. F. Schneider, R. Gounder, “Effects of Brønsted Acid Site Proximity in Chabazite Zeolites on OH Infrared Spectra and Protolytic Propane Cracking Kinetics,” J. Catal. 2021,395, 210-226. doi:10.1016/j.jcat.2020.12.038

  25. C. Paolucci, J. R. Di Iorio, W. F. Schneider, R. Gounder, “Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides,” Accts. Chem. Res. 2020, 53, 1881-1892. doi:10.1021/acs.accounts.0c00328

  26. A. Bogaerts, X. Tu, J. C. Whitehead, G. Centi, L. Lefferts, O. Guaitella, F. Azzolina-Jury, H.-H. Kim, A. B. Murphy, W. F. Schneider, T. Nozaki, J. C. Hicks, A. Rousseau, F. Thevenet, A. Khacef,and M. Carreon, “The 2020 Plasma Catalysis Roadmap,” J. Phys. D: Appl. Phys. 2020, 55, 443001. doi:10.1088/1361-6463/ab9048

  27. J. Ko, J. Muhlenkamp, Y. Bonita, N. LiBretto, J. T. Miller, J. C. Hicks, W. F. Schneider, “Experimental and computational investigation of the role of P in moderating ethane dehydrogenation performance over Ni-based catalysts,” Ind. Eng. Chem. Res. 2020, 59, 12666 - 12676. doi:10.1021/acs.iecr.0c00908 article-on-request

  28. C. B. Jones, I. Khurana, S. H. Krishna, A. J. Shih, W. N. Delgass, J. T. Miller, F. H. Ribeiro, W. F. Schneider, and R. Gounder, “Effects of Dioxygen Pressure on Rates of NOx Selective Catalytic Reduction with \ce{NH3} on Cu-CHA Zeolites, J. Catal. 2020, 389, 140-149. doi:10.1016/j.jcat.2020.05.022

  29. P. Mehta, P. Barboun, Y. Engelmann, D. Go, A. Bogaerts, W. F. Schneider, J. C. Hicks, “Plasma-Catalytic Ammonia Synthesis Beyond the Equilibrium Limit,” ACS Catal. 2020, 10, 6726 - 6734. doi:10.1021/acscatal.0c00684 article-on-request

  30. J. R. Di Iorio, S. Li, C. B. Jones, C. T. Nimlos, Y. Wang, E. Kunkes, V. Vattipalli, S. Prasad, A. Moini, W. F. Schneider, R. Gounder, “Cooperation and Competition Between Organic and Inorganic Structure Directing Agents Influences the Aluminum Arrangement in CHA Zeolites,” J. Am. Chem. Soc. 2020, 142, 10, 4807-4819. doi:10.1021/jacs.9b13817

  31. Y. Engelmann, P. Mehta, E. C. Neyts, W. F. Schneider, and A. Bogaerts, “Predicted Influence of Plasma Activation on Non-Oxidative Coupling of Methane on Transition Metal Catalysts,” ACS Sustainable Chem. Eng. 2020, 8, 6043 - 6054. doi:/10.1021/acssuschemeng.0c00906

  32. H. Ma and W. F. Schneider, “DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation,” J. Catal. 2020, 383, 322-330. doi:10.1016/j.jcat.2020.01.029

  33. A. Bajpai, K. Frey, and W. F. Schneider, “Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions,” Langmuir 2020, 36, 465-474. doi:10.1021/acs.langmuir.9b03563 article-on-request

    Publications 2016-2019    << back to top

  34. G. C. Schatz, A. B. McCoy, J.-E. Shea, C. J. Murphy, G. Scholes, V. Batista, K. Bhattacharyya, J. Bisquert, D. Crawford, T. Cuk, R. Dickson, H. Fairbrother, M. Forsyth, J. Fourkas, F. Geiger, A. Gewirth, T. Goodson III, G. R. Goward, H. Guo, G. V. Hartland, P. Jungwirth, S. Lin, G.-Yu Liu, Z.-P. Liu, B. Mennucci, T. Minton, A. S. Mullin, O. Prezhdo, W. F. Schneider, B. Schwartz, N. Snider, G. Solomon, E. Weitz, X. Yang, A. Yethiraj, F. Zaera, M. Zanni, J. Zhang, H. Zhong, T. Zwier, “The /JPC/ Periodic Table,” J. Phys. Chem. C 2019, 123, 17063-17074. doi:10.1021/acs.jpcc.9b03462

  35. S. Li, R. Gounder, A. D. Debellis, I. Müller, S. Prasad, A. Moini, and W. F. Schneider, “Influence of N,N,N-trimethyl-1-adamantyl Ammonium Structure Directing Agent on Al Substitution in SSZ-13 Zeolite,” J. Phys. Chem. C 2019, 123, 28, 17454-17458 doi:10.1021/acs.jpcc.9b05334

  36. S. Matera, W. F. Schneider, A. Heyden, and A. Savara, “Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis,” ACS Catal. 2019, 9, 6624-6647 doi: 10.1021/acscatal.9b01234

  37. H. Ma, S. Li, H. Wang, and W. F. Schneider, “Water-mediated reduction of aqueous N-nitrosodimethylamine on Pd,” Environ. Sci. Technol. 2019, 53, 7551-7563. doi:10.1021/acs.est.9b01425 article-on-request

  38. P. Barboun, P. Mehta, F. Herrera, D. Go, W. F. Schneider, and J. C. Hicks, “Distinguishing Plasma Contributions to Catalyst Performance in Plasma-Assisted Ammonia Synthesis,” ACS Sustainable Chem. Eng. 2019, 9, 8621-8630. doi:10.1021/acssuschemeng.9b00406

  39. P. Mehta, P. Barboun, D. B. Go, J. C. Hicks, and W. F. Schneider, “Catalysis enabled by plasma activation of strong chemical bonds: a review,” ACS Energy Lett. 2019, 4, 1115-1133. ACS Editor’s Choice: doi:10.1021/acsenergylett.9b00263

  40. F. Herrera; G. Brown, P. Barboun, N. Turan, P. Mehta, W. F. Schneider, J. C. Hicks, and D. Go, “The Impact of Transition Metal Catalysts on Macroscopic Dielectric Barrier Discharge (DBD) Characteristics in an Ammonia Synthesis Plasma Catalysis Reactor,” J. Phys. D: Applied Physics 2019, 52, 224002. doi:10.1088/1361-6463/ab0c58

  41. H. Ma and W. F. Schneider, “Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities,” ACS Catal. 2019, 9, 2407 - 2414. doi:10.1021/acscatal.8b04251 article-on-request

  42. A. J. Shih⁠, I. Khuranaa⁠, H. Li, J. González,⁠ A. Kumar, C. Paolucci,⁠ T. M. Lardinois, C. B. Jones, J. D. Albarracin Caballero, K. Kamasamudram, A. Yezerets, W. N. Delgass, J. T. Miller, A. Luz Villac, W. F. Schneider, R. Gounder,⁠ and F. H. Ribeiro, “Spectroscopic and Kinetic Responses of Cu-SSZ-13 to SO2 Exposure and Implications for NOx⁠ Selective Catalytic Reduction,” Appl. Catal. A 2019, 575, 122-131. doi:10.1016/j.apcata.2019.01.024

  43. H. Li, C. Paolucci, I. Khurana, L. N. Wilcox, F. Göltl, J. D. Albarracin-Caballero, A. J. Shih, F. H. Ribeiro, R. Gounder, and W. F. Schneider, “Consequences of Exchange-Site Heterogeneity and Dynamics on the UV-Visible Spectrum of Cu-Exchanged SSZ-13,” Chem. Sci. 2019, 10, 2372-2384. doi:10.1039/C8SC05056B

  44. S. Li, H. Li, R. Gounder, A. Debellis, I. B. Müller, S. Prasad, A. Moini, and W. F. Schneider, “First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite,” J. Phys. Chem. C 2018 122, 41, 23564-23573. doi:10.1021/acs.jpcc.8b07213

  45. S. Li, Y. Wang, T. Wu, and W. F. Schneider, “First-Principles Analysis of Site- and Condition-Dependent Fe Speciation in SSZ-13 and Implications for Catalyst Optimization,” ACS Catal. 2018 8, 11, 10119-10130. doi:10.1021/acscatal.8b02107

  46. C. T. Elmore, M. E. Seidler, H. O. Ford, L. C. Merrill, S. P. Upadhyay, W. F. Schneider, and J. L. Schaefer, “Ion Transport in Solvent-Free, Crosslinked, Single-Ion Conducting Polymer Electrolytes for Post-Lithium Ion Batteries,” Batteries 2018, 4, 28. doi:10.3390/batteries4020028

  47. J. G. Chen, R. M. Crooks, L. C. Seefeldt, K. L. Bren, R. M. Bullock, M. Y. Darensbourg, P. L. Holland, B. Hoffman, M. J. Janik, A. K. Jones, M. G. Kanatzidis, P. King, K. M. Lancaster, S. V. Lymar, P. Pfromm, W. F. Schneider, R. R. Schrock, “Beyond fossil fuel–driven nitrogen transformations,” Science 2018, 360, 873. doi:10.1126/science.aar6611

  48. Q. R. Sheridan, R. G. Mullen, T. Lee, E. J. Maginn, and W. F. Schneider, “Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids,” J. Phys. Chem. C 2018 122, 14213-14221. doi:10.1021/acs.jpcc.8b02095 article-on-request

  49. Q. R. Sheridan, W. F. Schneider, and E. J. Maginn. “Role of Molecular Modeling in the Development of CO2–Reactive Ionic Liquids,” Chem. Rev. 2018, 118, 5242-5260. doi:10.1021/acs.chemrev.8b00017 article-on-request

  50. P. Mehta, P. Barboun, F. A. Herrera, J. Kim, P. Rumbach, D. B. Go, J. C. Hicks, and W. F. Schneider. “Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis,” Nature Catalysis 2018, 1, 269-275. doi:10.1038/s41929-018-0045-1 readcube

  51. W. F. Schneider and H. Guo, “Machine Learning,” J. Phys. Chem. C 2018, 122, 1889. doi: 10.1021/acs.jpcc.8b00036

  52. A. Bajpai, P. Mehta, K. Frey, A. M. Lehmer, and W. F. Schneider, “Benchmark First-Principles Calculations of Adsorbate Free Energies,” ACS Catalysis 2018, 8, 1945-1954. doi:10.1021/acscatal.7b03438

  53. H. Li, C. Paolucci, and W. F. Schneider, “Zeolite Adsorption Free Energies from Ab initio Potentials of Mean Force,” J. Chem. Theory Comput. 2017, 14, 929-938. http://dx.doi.org/10.1021/acs.jctc.7b00716

  54. C. Paolucci, I. Khurana, A. A. Parekh, S. Li, A. J. Shih, H. Li, J. R. Di Iorio, J. D. Albarracin-Caballero, A. Yezerets, J. T. Miller, W. N. Delgass, F. H. Ribeiro, W. F. Schneider, and R. Gounder, “Dynamic Multinuclear Sites Formed by Mobilized Copper Ions in NOx Selective Catalytic Reduction,” Science 2017, 357(, 898-903. http://dx.doi.org/10.1126/science.aan5630

  55. Y. Cui, Z. Li, Z. Zhao, V. J. Cybulskis, K. D. Sabnis, C. W. Han, V. Ortalan, W. F. Schneider, J. Greeley, W. N. Delgass, and F. H. Ribeiro, “Participation of interfacial hydroxyl groups in the water-gas shift reaction over Au/MgO catalysts,” Catal. Sci. Technol. 2017, 7, 5257-66. http://dx.doi.org/10.1039/c7cy01020f

  56. W. F. Schneider, “Viewpoint: New Physical Insights From a Computational Catalysis Perspective,” J. Phys. Chem. C 2017, 121, 15491-15492. http://dx.doi.org/10.1021/acs.jpcc.7b06535 article-on-request

  57. S. Li, Y. Zheng, F. Gao, J. Szanyi, and W. F. Schneider, “Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13,” ACS Catalysis 2017, 5087-5096. doi:10.1021/acscatal.7b01319 article-on-request

  58. S. Draguta, O. Sharia, S. J. Yoon, M. Brennan, Y. Morozov, J. Manser, P. Kamat, W. F. Schneider, and M. Kuno, “Rationalizing the Light-Induced Phase Separation of Mixed Halide Organic-Inorganic Perovskites,” Nature Comm. 2017, 8, 200. doi:10.1038/s41467-017-00284-2

  59. P. Mehta, J. Greeley, W. N. Delgass, and W. F. Schneider, “Adsorption Energy Correlations at the Metal-Support Boundary,” ACS Catalysis 2017, 7, 4707-4715. doi:10.1021/acscatal.7b00979 article-on-request

  60. A. Bajpai, K. Frey, and W. F. Schneider, “Binary Approach to Ternary Cluster Expansions: NO-O-Vacancy System on Pt(111),” J. Phys. Chem. C 2017, 121, 7344-7354. doi:10.1021/acs.jpcc.7b00914

  61. L. Nguyen, L. Liu, S. Assefa, C. Wolverton, W. F. Schneider, “Atomic-scale structural evolution of Rh (110) during catalysis,” ACS Catalysis 2017, 7, 664-674. http://dx.doi.org/10.1021/acscatal.6b02006

  62. Z.-Z. Zhao, Z. Li, Y. Cui, H. Zhu, W. F. Schneider, W. N. Delgass, F. H. Ribeiro, and J. Greeley, “Importance of metal-oxide interfaces in heterogeneous catalysis: a combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO,” J. Catal. 2017, 345, 157-169. doi:10.1016/j.jcat.2016.11.008

  63. Q. Sheridan, W. F. Schneider, and E. J. Maginn, “Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids,” J. Phys. Chem. B, 2016, 120, 12679-12686. doi:10.1021/acs.jpcb.6b10631

  64. T. Anggara, C. Paolucci, and W. F. Schneider, “Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts,” J. Phys. Chem. C, 2016, 120, 27934-27943. doi:10.1021/acs.jpcc.6b07972

  65. C. Paolucci, J. R. Di Iorio, F. H. Ribeiro, R. Gounder, and W. F. Schneider, “Catalysis Science of NOx Selective Catalytic Reduction over Cu-SSZ-13 and Cu-SAPO-34,” Adv. Catal., 2016, 59, 1-107. doi:10.1016/bs.acat.2016.10.002

  66. C. A. Stephenson, W. A. O’Brien, M. W. Penninger, W. F. Schneider, M. Gillett-Kunnath, J. Zajicek, K. M. Yu, R. Kudrawiec, R. A. Stillwell, and M. A. Wistey, “Band Structure of Germanium Carbides for Direct Bandgap Silicon Photonics,” Journal of Applied Physics, 2016, 120, 053102. doi:10.1063/1.4959255

  67. S. J. Yoon, S. Draguta, J. Manser, O. Sharia, W. F. Schneider, M. Kuno, and P. Kamat, “Tracking Iodide and Bromide Ion Movement in Mixed Halide Lead Perovskite during Photoirradiation,” ACS Energy Lett, 2016, 1. 290-296. doi:10.1021/acsenergylett.6b00158

  68. C. Paolucci, A. A. Parekh, I. Khurana, J. R. Di Iorio, H. Li, J. D. Albarracin Caballero, A. J. Shih, T. Anggara, W. N. Delgass, J. T. Miller, F. H. Ribeiro, R. Gounder, and W. F. Schneider, “Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites,” J. Am. Chem. Soc., 2016, 138, 6028-6048. doi:10.1021/jacs.6b02651

  69. C. A. Stephenson, W. A. O’Brien, M. Qi, M. Penninger, W. F. Schneider, and M. A. Wistey, “Band Anticrossing in Dilute Germanium Carbides Using Hybrid Density Functionals,” J. Electronic Materials, 2016, 45, 2121-2126. doi:10.1007/s11664-015-4300-9

  70. T. B. Lee, S. Oh, T. R. Gohndrone, O. Morales-Collazo, S. Seo, J. F. Brennecke, and W. F. Schneider, “\ce{CO2} Chemistry of Phenolate-Based Ionic Liquids,” J. Phys. Chem. B (Bruce Garrett Festschrift), 2016, 120, 1509-1517. doi:10.1021/acs.jpcb.5b06934

    Publications 2011-2015    << back to top

  71. M. W. Penninger, C. H. Kim, L. T. Thomson, and W. F. Schneider, “DFT Analysis of NO Oxidation Intermediates on Undoped and Doped LaCoO3 Perovskite,” J. Phys. Chem. C, 2015, 119, 20488-20494. doi:10.1021/acs.jpcc.5b06351

  72. D. C. McCalman, L. Sun, Y. Zhang, J. F. Brennecke, E. J. Maginn, and W. F. Schneider, “Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride/Choline Chloride,” J. Phys. Chem. B, 2015, 119, 6018 - 6023. doi:10.1021/acs.jpcb.5b01986

  73. Ch. Zaum, K. M. Meyer-auf-der-Heide, M. Mehlhorn, S. McDonough, W. F. Schneider, and K. Morgenstern, “Differences Between Thermal and Laser-Induced Diffusion,” Phys. Rev. Lett., 2015, 114, 146104. doi:10.1103/PhysRevLett.114.146104

  74. L. M. Herder, J. M. Bray and W. F. Schneider, “Comparison of Cluster Expansion Fitting Algorithms for Interactions at Surfaces,” Surf. Sci., 2015, 640, 104-111. [doi:10.1016/j.susc.2015.02.017] (https://www.osti.gov/biblio/1244769)

  75. J. M. Bray and W. F. Schneider, “First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt,” ACS Catal., 2015, 5, 1087-1099. doi:10.1021/cs501783q

  76. J. P. Clay, J. P. Greeley, F. H. Ribeiro, W. N. Delgass, and W. F. Schneider, “DFT Comparison of Intrinsic WGS Kinetics over Pd and Pt,” J. Catal., 2014, 320, 106-117. doi:10.1016/j.jcat.2014.09.026

  77. C. Paolucci, A. A. Verma, S. A. Bates, V. F. Kispersky, J. T. Miller, R. Gounder, W. N. Delgass, F. H. Ribeiro, and W. F. Schneider, “Isolation of the Cu Redox Steps in Standard SCR on Cu-SSZ-13,” Angew. Chemie, 2014, 53, 11828-11833. doi:10.1002/ange.201407030

  78. K. Frey, D. J. Schmidt, C. Wolverton and W. F. Schneider, “Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals,” Catal. Sci. Technol, 2014, 4, 4356-4365. doi:10.1039/c4cy00763h

  79. G. Mozurkewich, L. D. Simoni, M. A. Stadtherr, and W. F. Schneider, “Performance Implications of Chemical Absorption for the Carbon-Dioxide-Cofluid Refrigeration Cycle,” Int. J. Refrig., 2014, 46, 196-206. doi:10.1016/j.ijrefrig.2014.06.014

  80. S. Seo, M. Quiroz-Guzman, M. A. DeSilva, T. B. Lee, Y. Huang, B. F. Goodrich, W. F. Schneider, and J. F. Brennecke, “Chemically Tunable Ionic Liquids with Aprotic Heterocyclic Anion (AHA) for CO2 Capture,” J. Phys. Chem. B, 2014, 118, 5740-5751. doi:10.1021/jp502279w

  81. T. R. Gohndrone, T. B. Lee, M. A. DaSilva, M. Quiroz-Guzman, W. F. Schneider, and J. F. Brennecke, “Competing Cation- and Anion-CO2 Reactions in Azolide Ionic Liquids,” ChemSusChem, 2014, 7, 1970-1975. doi:10.1002/cssc.201400009

  82. W. Chen, W. F. Schneider, and C. Wolverton, “Trends in Atomic Adsorption on Pt3M(111) Transition Metal Bimetallic Surface Overlayers,” J. Phys. Chem. C, 2014, 118, 8342-8349. doi:10.1021/jp410607k

  83. A. A. Verma, S. A. Bates, T. Anggara, C. Paolucci, A. A. Parekh, K. Kamasamudram, A. Yezerets, J. T. Miller, W. N. Delgass, W. F. Schneider, and F. H. Ribeiro, “NO oxidation: A Probe Reaction on Cu-SSZ-13,” J. Catal., 2014, 312, 179-190. doi:10.1016/j.jcat.2014.01.017

  84. S. A. Bates, A. A. Verma, C. Paolucci, A. A. Parekh, T. Anggara, A. Yezerets, W. F. Schneider, J. T. Miller, W. N. Delgass, and F. H. Ribeiro, “Identification of Active Cu Sites in Standard Selective Catalytic Reduction with Ammonia on Cu-SSZ-13,” J. Catal., 2014, 312, 87-97. doi:10.1016/j.jcat.2014.01.004

  85. J. M. Bray, I. Skavdahl, J.-S. McEwen, and W. F. Schneider, “First-principles Reaction Site Model for Coverage-Sensitive Surface Reactions: Pt(111)-O Temperature-Programmed Desorption,” Surf. Sci. Lett., 2014, 622, L1-L6. doi:10.1016/j.susc.2013.12.005

  86. M. Vogt, C. Wu, A. G. Oliver, C. J. Meyer, W. F. Schneider, and B. L. Ashfeld, “Site Specific Carboxylation of Abnormal Anionic N-Heterocyclic Dicarbenes with CO2,” Chem. Comm., 2013, 49, 11527-11529. doi:10.1039/C3CC46555A

  87. S. O. Choi, M. Penninger, C. H. Kim, W. F. Schneider, and L. T. Thompson, “Experimental and Computational Investigation of Effect of Sr on NO Oxidation and Oxygen Exchange for La1-xSrxCoO3 Perovskite Catalysts,” ACS Catal., 2013, 3, 2719-2728. doi:10.1021/cs400522r

  88. Z. Chen, C. H. Kim, L. T. Thompson, and W. F. Schneider, “LDA+U Evaluation of the Stability of Low-Index Facets of LaCoO3 perovskite,” Surf. Sci., 2013, 619, 71-76. doi:10.1016/j.susc.2013.09.12

  89. K. A. Maerzke, G. S. Goff, W. H. Runde, W. F. Schneider and E. J. Maginn, “Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations,” J. Phys. Chem. B, 2013, 117, 10852-10868. doi:10.1021/jp405473b

  90. V. Pomogaev, S. P. Tiwari, N. Rai, G. S. Goff, W. Runde, W. F. Schneider and E. J. Maginn, “Development and Application of Effective Pairwise Potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) Ions with Water,” Phys. Chem. Chem. Phys., 2013, 15, 15954-15963. doi:10.1039/C3CP52444B

  91. J. M. Bray and W. F. Schneider, “Coverage-dependent adsorption at a low symmetry surface: DFT and statistical analysis of oxygen chemistry on kinked Pt(321),” Topics Catal., 2014, 57 89-105. doi:10.1007/s11244-013-0165-4

  92. M. Vogt, J. E. Bennett, Y. Huang, C. Wu, W. F. Schneider, J. F. Brennecke, and B. L. Ashfeld, “Solid State Covalent Capture of CO2 Using N-Heterocyclic Carbenes,” Chem.-Euro. J., 2013, 19, 11134-11138. doi:10.1002/chem.201302013

  93. Z. Xu, N. D. McNamara, G. T. Neumann, W. F. Schneider, and J. C. Hicks, “Catalytic Hydrogenation of CO2 to Formic Acid with Silica-Tethered Iridium Catalysts,” ChemCatChem, 2013, 5, 1769-1771. doi:10.1002/cctc.201200839

  94. D. Shuai, D. C. McCalman, J. K. Choe, J. R. Shapley, W. F. Schneider, and C. J. Werth, “Structure sensitivity study of waterborne contaminant hydrogenation using shape- and size- controlled Pd nanoparticles,” ACS Catalysis, 2013, 3, 453-463. doi:10.1021/cs300616d

  95. J.-S. McEwen, J. M. Bray, C. Wu, and W. F. Schneider, “How Low Can You Go: Minimum Energy Pathways for O2 Dissociation on Pt(111),” Phys. Chem. Chem. Phys., 2012, 14, 16677-16685. doi:10.1039/C2CP42225E

  96. C. Wu, T. P. Sentfle, and W. F. Schneider, “First-Principles-Guided Design of Ionic Liquids for CO2 Capture,” Phys. Chem. Chem. Phys., 2012, 14, 13163-13170. doi:10.1016/10.1039/c2cp41769c

  97. W. F. Schneider, “Configurational Control in Catalysis: Perspective on Hess et al., One-Dimensional Confinement in Heterogeneous Catalysis: Trapped Oxygen on RuO2(110) Model Catalysts,” Surf. Sci., 2012, 606, 1351-1352. doi:10.1016/j.susc.2012.05.012

  98. P. Deshlahra, J. Conway, E. E. Wolf, and W. F. Schneider, “Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111),” Langmuir, 2012, 28 8408-8417. doi:10.1002/la300975s

  99. W. Chen, P. Dalach, W. F. Schneider, and C. Wolverton, “Interplay Between Subsurface Ordering, Surface Segregation, and Adsorption on Pt-Ti(111) Near-Surface Alloys,” Langmuir, 2012, 28 4683-4693. doi:10.1021/la204843q

  100. D. C. McCalman, K. H. Kelley, C. J. Werth, J. R. Shapley, and W. F. Schneider, “Aqueous N2 Reduction with H2 over Pd-Based Catalysts: Mechanistic Insights from Experiment and Simulation,” Topics Catal., 2012, 55 300-312. doi:10.1007/s11244-012-9795-1

  101. H. Wang and W. F. Schneider, “Comparative chemistries of CO and NO oxidation over RuO2(110): Insights from first principles thermodynamics and kinetics,” Mol. Sim., 2012, 38 615-630. doi:10.1080/08927022.2012.671521

  102. B. P. Chaplin, M. Reinhard, W. F. Schneider, C. Schuth, J. R. Shapley, T. J. Strathmann, and C. J. Werth, “Critical Review of Pd-Based Catalysts for Treatment of Priority Contaminants in Water,” Environ. Sci. Technol., 2012, 46 3655-3670. doi:10.1021/es204087q

  103. J.-S. McEwen, T. Anggara, W. F. Schneider, V. F. Kispersky, J. T. Miller, W. N. Delgass, and F. H. Ribeiro, “Integrated operando X-ray absorption and DFT characterization of Cu-SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3,” Catal. Today, 2012, 184, 129-144. doi:10.1016/j.cattod.2011.11.037

  104. D. J. Schmidt, W. Chen, C. Wolverton, and W. F. Schneider, “Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111),” J. Chem. Theory Comp., 2012, 8 264-273. doi:10.1002/ct200659c

  105. C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, “Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt(111),” J. Catal., 2012, 286, 88-94. doi:10.1016/j.cat.2011.10.020

  106. P. Deshlahra, W. F. Schneider, G. H. Bernstein, and E. E. Wolf, “Direct Control of Electron Transfer to the Surface-CO Bond on a Pt/TiO2 Catalytic Diode,” J. Am. Chem. Soc., 2011, 133, 16459-16467. doi:10.1021/ja2020789

  107. W. Chen, D. Schmidt, W. F. Schneider and C. Wolverton, “Ordering and oxygen adsorption in Au-Pt/Pt(111) surface alloys,” J. Phys. Chem. C, 2011, 115, 17915-17924.doi:10.1021/jp205995j

  108. J. M. Bray and W. F. Schneider, “Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface,” Langmuir, 2011, 27 8177-8186. doi:10.1002/la201208

  109. V. A. Ranea, T. J. Strathmann, J. R. Shapley, and W. F. Schneider, “DFT Comparison of N-Nitrosodimethylamine (NDMA) Decomposition Pathways Over Ni and Pd,” ChemCatChem, 2011, 3, 898-903. doi:10.1002/cctc.201000398

  110. W. Chen, D. Schmidt, W. F. Schneider, and C. Wolverton, “First-Principles Cluster Expansion Study of Missing-Row Reconstructions of fcc(110) Surfaces,” Phys. Rev. B, 2011, 83, 075415. doi:10.1103/PhysRevB.83.075415

  111. H. Wang and W. F. Schneider, “Adsorption and Reactions of NOx on RuO2(110),” Catal. Today, 2011, 165, 49-55. doi:10.1016/j.cattod.2010.11.046

    Publications 2006-2010    << back to top

  112. B. E. Gurkan, B. F. Goodrich, E. M. Mindrup, L. E. Ficke, M. Massel, S. Seo, T. P. Senftle, H. Wu, M. F. Glaser, J. K. Shah, J. F. Brennecke, E. J. Maginn, and W. F. Schneider, “Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture,” J. Phys. Chem. Lett., 2010, 1, 3494-3499. doi:10.1021/jz101533k. Science Editors’ Choice article 17 December 2010

  113. R. B. Getman and W. F. Schneider, “DFT-Based Coverage-Dependent Model of Pt-Catalyzed NO Oxidation,” ChemCatChem, 2010, 2, 1450-1460. doi:10.1002/cctc.201000146.

  114. H. Wang and W. F. Schneider, “Nature and role of surface carbonates and bicarbonates in CO oxidation over RuO2,” Phys. Chem. Chem. Phys., 2010, 12, 6367-6374. doi:10.1039/c001683g.

  115. E. M. Mindrup and W. F. Schneider, “Computational Comparison of Substituted Amine Reactions with CO2,” ChemSusChem, 2010, 3, 931-938. doi:10.1002/cssc.201000060

  116. B. E. Gurkan, J. C. de al Fuente, E. M. Mindrup, L. E. Ficke, B. F. Goodrich, E. A. Price, W. F. Schneider, and J. F. Brennecke, “Equimolar CO2 Absorption by Anion-Functionalized Ionic Liquids,” J. Am. Chem. Soc., 2010, 132, 2116-2117. doi:10.1021/ja909305t.

  117. D. Shuai, B. P. Chaplin, J. R. Shapley, N. P. Menendez, D. C. McCalman, W. F. Schneider, C. J. Werth, “Azo Dye Enhancement of Oxyanion and Diatrizoate Reduction Kinetics on Pd-Based Catalysts,” Environ. Sci. Technol., 2010, 44, 1773-1779. doi:10.1021/es9029842

  118. H. Fox, K. E. Newman, W. F. Schneider, and S. A. Corcelli, “Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding (SCC-DFTB),” J. Chem. Theory Comp., 2010, 6, 499-507. doi:10.1021/ct900665a

  119. L. Xiao and W. F. Schneider, “Influence of α-Alumina Supports on Oxygen Binding to Pd, Ag, Pt, and Au,” Chem. Phys. Lett., 2010, 484, 231-236. doi:10.1016/j.cplett.2009.11.019

  120. H. Wang and W. F. Schneider, “Molecular Origins of Surface Poisoning during CO Oxidation over RuO2(110),” Surf. Sci., 2009, 603, L91-L94. doi:10.1016/j.susc.2009.06.013

  121. H. Wang, D. Schmidt, and W. F. Schneider, “Intermediates and Spectators in O2 Dissociation at the RuO2(110) Surface,” J. Phys. Chem. C, 2009, 113, 15266-15273. doi:10.1021/jp903304f

  122. P. Deshlahra, E. E. Wolf, and W. F. Schneider, “A Periodic DFT Study of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields,” J. Phys. Chem. A, 2009, 113, 4125-4133. doi:10.1021/jp810518x

  123. A. A. Phatak, W. N. Delgass, F. H. Ribeiro, and W. F. Schneider, “DFT Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd and Pt,” J. Phys. Chem. C, 2009, 113, 7269-7276. doi:10.1021/jp810216b

  124. R. B. Getman, W. F. Schneider, A. D. Smeltz, W. N. Delgass, and F. H. Ribeiro, “Oxygen-coverage effects on molecular dissociations at a Pt metal surface,” Phys. Rev. Lett., 2009, 102, 076101. doi:10.1103/PhysRevLett.102.076101

  125. V. A. Ranea, W. F. Schneider, and I. Carmichael, “A DFT Investigation of Intermediate Steps in the Hydrolysis of α-Al2O3(0001),” J. Phys. Chem. C, 2009,112, 2149-2158. doi:10.1021/jp8069892

  126. L. Xiao and W. F. Schneider, “Surface Environmental Effects on Metal Atom Adsorption on α-Alumina,” Surf. Sci., 2008, 602, 3445-3453. doi:10.1016/j.susc.2008.08.017

  127. Y. Xu, R. B. Getman, W. A. Shelton, and W. F. Schneider, “A First-Principles Investigation of the Effect of Pt Cluster Size on CO and NO Oxidation Intermediates and Energetics,” Phys. Chem. Chem. Phys., 2008, 10, 6009-6018. doi:10.1039/b805179h

  128. R. B. Getman, Y. Xu, and W. F. Schneider, “Thermodynamics of Environment Dependent Oxygen Adsorption on Pt(111),” J. Phys. Chem. C (Centennial Feature Article), 2008, 112, 9559-9572. doi:10.1021/jp800905a

  129. T. Yamanka, M. Kawasaki, M. D. Hurley, T. J. Wallington, L. Xiao, and W. F. Schneider, “Experimental and Computational Investigation of Gas Phase Reaction of Chlorine with n-Propanol: Observation of Chloropropanol Conformational Isomerization at Room Temperature,” J. Phys. Chem. A, 2008, 112, 2773-2781. doi:10.1021/jp711882c

  130. A. D. Smeltz, R. B. Getman, W. F. Schneider, and F. H. Ribeiro, “Coupled Theoretical and Experimental Analysis of Surface Coverage Effects in Pt-Catalyzed NO and O2 Reaction to NO2 on Pt(111),” Catal. Today, 2008, 136, 84-92. doi:10.1016/j.cattod.2007.12.139

  131. V. A. Ranea, W. F. Schneider, and I. Carmichael, “DFT Characterization of Coverage Dependent Molecular Water Adsorption Modes on α-Al2O3(0001),” Surf. Sci. 2008, 602, 268-275. doi:10.1016/j.susc.2007.10.029

  132. T. Yamanaka, M. Kawasaki, M.D. Hurley, T.J. Wallington, W. F. Schneider, and J. Bruce, “Kinetics and Mechanism of the Gas Phase Reaction of Chlorine Atoms with i-Propanol,” Phys. Chem. Chem. Phys., 2007, 9, 4211 - 4217. doi:10.1039/b702933k

  133. J. P. Larentzos, W. F. Schneider, and E. J. Maginn, “A tranferable force field for water adsorption in cation exchanged titanosilicates,” Ind. Eng. Chem. Res., 2007, 46, 5754-5765. doi:10.1021/ie070276g

  134. H. Wang and W. F. Schneider, “The Effects of Coverage on the Structures, Energetics, and Electronics of Oxygen Adsorption on RuO2(110) ,” J. Chem. Phys., 2007, 127, 064706. doi:10.1063/1.2752501

  135. R. B. Getman and W. F. Schneider, “DFT-Based Characterization of the Multiple Adsorption Modes of Nitrogen Oxides on Pt(111),”J. Phys. Chem. C , 2007, 111, 389-397. doi:10.1021/jp064841p

  136. Y. Xu, W. A. Shelton, and W. F. Schneider, “Thermodynamic equilibrium compositions, structures, and reaction energies of PtxOy (x = 1–3) clusters predicted from first principles,” J. Phys. Chem. B, 2006, 110, 16591-16599. doi: 10.1021/jp0614446

  137. P. J. Schmitz, R. J. Kudla, A. R. Drews, A. E. Chen, C. K. Lowe-Ma, R. W. McCabe, W. F. Schneider, and C. T. Goralski, Jr., “NO Oxidation over Supported Pt: Impact of Precursor, Support, Loading, and Processing Conditions Evaluated via High Throughput Experimentation,” Appl. Catal. B, 2006, 67, 246-256. doi:10.1016/j.apcatb.2006.05.012

  138. Y. Xu, W. A. Shelton, and W. F. Schneider, “Effect of Particle Size on the Oxidizability of Platinum Clusters,” J. Phys. Chem. A, 2006, 110, 5839-5846. doi: 10.1021/jp0547111

    Publications 2001-2005    << back to top

  139. X. Chen, J. Schwank, J. Li, W. F. Schneider, C. T. Goralski, Jr., and P. J. Schmitz, “Thermal Decomposition of Dispersed and Bulk-like NOx Species in Model NOx Trap Materials,” Appl. Catal. B, 2005, 61, 189-200. doi:10.1016/j.apcatb.2005.05.002

  140. X. Chen, J. Schwank, J. Li, W. F. Schneider, C. T. Goralski, Jr., and P. J. Schmitz, “A thermogravimetric determination of dispersed and bulk-like barium species supported on α-alumina,” J. Mat. Chem., 2005, 15, 366-368. doi: 10.1039/b416144k

  141. S. Ovesson, B. I. Lundqvist, W. F. Schneider, and A. Bogicevic, “NO oxidation properties of Pt(111) revealed by ab initio kinetic simulations,” Phys. Rev. B, 2005, 71, 115406. doi:10.1103/PhysRevB.71.115406

  142. X. Lin, W. F. Schneider, and B. L. Trout, “Chemistry of Sulfur Oxides on Transition Metals ( III): Oxidation of SO2 and Self-Diffusion of O, SO2, and SO3 on Pt(111),” J. Phys. Chem. B, 2004, 108, 13329–13340. doi: 10.1021/jp048507+

  143. D. Sun, J. B. Adams, D. Sengupta, and W. F. Schneider, “The Molecular Origins of Selectivity in the Thermal Reduction of NOx by NH3,” J. Phys. Chem. A, 2004, 108, 9365–9374. doi: 10.1021/jp049079a

  144. W. F. Schneider, “Qualitative Differences in the Adsorption Chemistry of Acidic (CO2, SOx) and Amphiphilic (NOx) Species on the Alkaline Earth Oxides,” J. Phys. Chem. B, 2004, 108, 273–282. doi: 10.1021/jp036323+

  145. X. Lin, W. F. Schneider, K. C. Hass, and B. L. Trout, “Chemistry of Sulfur Oxides on Transition Metals (II): Thermodynamics of Sulfur Oxides on Pt(111),” J. Phys. Chem. B, 2004, 108, 250–264. doi: 10.1021/jp035306h

  146. M. Miletic, J. L. Gland, K. C. Hass, and W. F. Schneider, “Characterization of Adsorption Trends of NO2, Nitrite, and Nitrate Adsorption on MgO Terraces,” Surf. Sci., 2003, 546, 75–86. doi: 10.1016/j.susc.2003.09.040

  147. M. D. Hurley, W. F. Schneider, T. J. Wallington, D. J. Mann, J. D. DeSain, and C. A. Taatjes, “Kinetics of Elementary Reactions in the Chain Chlorination of Cyclopropane,” J. Phys. Chem. A, 2003, 107, 2003–2010. doi: 10.1021/jp022121m

  148. M. P. Sulbaek Andersen, M. D. Hurley, J. C. Ball, W. F. Schneider, T. J. Wallington, and O. J. Nielsen, “CF3CHONOCF3: Synthesis, IR Spectrum, and New OH Radical Source for Kinetic and Mechanistic Studies,” Int. J. Chem. Kinet., 2003, 35, 159–165. doi: 10.1002/kin.10116

  149. M. Miletic, J. L. Gland, K. C. Hass, and W. F. Schneider, “First-Principles Characterization of NOx Adsorption on MgO,” J. Phys. Chem. B, 2003, 107, 157–163. doi: 10.1021/jp025996+

  150. X. Lin, W. F. Schneider, K. C. Hass, and B. L. Trout, “Chemistry of Sulfur Oxides on Transition Metals (I): Configurations, Energetics, Orbital Analyses and Surface Coverage Effects of SO2 on Pt(111),” J. Phys. Chem. B, 2002, 106, 12575–12583. doi: 10.1021/jp026128f

  151. W. F. Schneider, K. C. Hass, M. Miletic, and J. L. Gland, “Dramatic Cooperative Effects in Adsorption of NOx On MgO(001),” J. Phys. Chem. B, 2002, 106, 7405–7413. doi: 10.1021/jp0257496

  152. C. Arsene, I. Barnes, K. H. Becker, W. F. Schneider, T. J. Wallington, N. Mihalopoulos, and I. V. Patroescu-Klotz, “Formation of Methane Sulfinic Acid in the Gas Phase OH-Radical Initiated Oxidation of Dimethyl Sulfoxide,” Environ. Sci. Technol., 2002, 36, 5155–5163. doi: 10.1021/es020035u

  153. C. T. Goralski, Jr. and W. F. Schneider, “Analysis of the Thermodynamic Feasibility of NOx Decomposition Catalysis to Meet Next Generation Vehicle NOx Emissions Standards,” Appl. Catal. B, 2002, 37, 263–267. doi:10.1016/S0926-3373(01)00317-4

  154. G. Mozurkewich, M. L. Greenfield, W. F. Schneider, D. C. Zietlow, and J. J. Meyer, “Simulated Performance and Cofluid Dependence of a CO2-Cofluid Refrigeration Cycle with Wet Compression,” Int. J. Refrig., 2002, 25, 1123–1136. doi:10.1016/S0140-7007(02)00004-X

  155. X. Lin, N. J. Ramer, A. M. Rappe, K. C. Hass, W. F. Schneider, and B. L. Trout, “Effect of Particle Size on the Adsorption of O and S Atoms on Pt: a Density Functional Theory Study,” J. Phys. Chem. B, 2001, 105, 7739–7747. doi: 10.1021/jp011133p

  156. W. F. Schneider, J. Li, and K. C. Hass, “Combined Computational and Experimental Investigation of SOx Adsorption on MgO,” J. Phys. Chem. B, 2001, 105, 6972–6979. doi: 10.1021/jp010747r

  157. D. Sengupta, J. B. Adams, W. F. Schneider, and K. C. Hass, “Theoretical Analysis of N2O to N2 Conversion During the Catalytic Decomposition of NO by Cu-Zeolites,” Catal. Lett., 2001, 74, 193–199. doi: 10.1023/A:1016641319587

    Publications 1996-2000    << back to top

  158. B. R. Goodman, K. C. Hass, W. F. Schneider, and J. B. Adams, “Statistical Analysis of Al Distributions and Metal Ion Pairing Probabilities in Zeolites,” Catal. Lett., 2000, 68, 85-93. doi: 10.1023/A:1019066916541

  159. K. C. Hass, W. F. Schneider, A. Curioni, and W. Andreoni, “First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3(0001),” J. Phys. Chem. B 2000, 104, 5527-5540. doi: 10.1021/jp000040p

  160. G. Mozurkewich, R. D. Roberts, M. L. Greenfield, W. F. Schneider, J. J. Meyer, D. C. Zietlow, and L. I. Stiel, “Cycle-model Assessment of Working Fluids for a Low-Pressure CO2 Climate Control System,” Society of Automotive Engineers Technical Paper, 2000, doi:10.4271/2000-01-0578.

  161. T. J. Wallington, W. F. Schneider, W. Nelsen, I. Barnes, K. H. Becker, J. Sehested, O. J. Nielsen, “Stability and IR Spectra of Mono-, Di-, and Trichloromethanol,” Chem. Phys. Lett., 2000, 322, 97-102. doi:10.1016/S0009-2614(00)00384-5

  162. B. R. Goodman, K. C. Hass, W. F. Schneider, and J. B. Adams, “Cluster Model Studies of Oxygen-Bridged Cu Pairs in Cu-ZSM-5 Catalysts,” J. Phys. Chem. B, 1999, 103, 10452-10460. doi:10.1016/10.1021/jp9922110

  163. D. Sengupta, W. F. Schneider, K. C. Hass, and J. B. Adams, “CO Oxidation Catalyzed by Cu-Exchanged Zeolites: A Density Functional Theory Study,” Catal. Lett., 1999, 61, 179-186. doi: 10.1023/A:1019053729010

  164. K. Bolton, S. B. M. Bosio, W. L. Hase, W. F. Schneider, and K. C. Hass, “Comparison of Explicit and United Atom Models for Alkane Chains Physisorbed on α-Al2O3 (0001),” J. Phys. Chem. B 1999, 103, 3885-3895. doi:10.1021/jp9840026

  165. K. C. Hass and W. F. Schneider, “Density Functional Studies of Adsorbates in Cu-Exchanged Zeolites: Model Comparisons and SOx Binding,” Phys. Chem. Chem. Phys., 1999, 1, 639-648. doi:10.1039/a807235c

  166. M. L. Greenfield, G. Mozurkewich, W. F. Schneider, G. D. Bramos, and D. C. Zietlow, “Thermodynamic and Cycle Models for a Low-Pressure CO2 Refrigeration Cycle,” Society of Automotive Engineers Technical Paper, 1999, 01-0869. doi:10.4271/1999-01-0869.

  167. J. Sehested, L. K. Christensen, O. J. Nielsen, M. Bilde, T. J. Wallington, W. F. Schneider, J. J. Orlando, and G. S. Tyndall, “Atmospheric Chemistry of Acetone: Kinetic Study of the CH3C(O)CH2O2 + NO/NO2 Reactions and Decomposition of CH3C(O)CH2O2NO2,” Int. J. Chem. Kinet. 1998, 30, 475-487. doi:10.1002/(SICI)1097-4601.

  168. W. F. Schneider, K. C. Hass, R. Ramprasad, and J. B. Adams, “Density Functional Theory Study of Transformations of Nitrogen Oxides Catalyzed by Cu-Exchanged Zeolites,” J. Phys. Chem. B 1998, 102, 3692-3705. doi:10.1021/jp9734383

  169. K. C. Hass, W. F. Schneider, A. Curioni, and W. Andreoni, “Surface Chemistry of Water on Alumina: Reaction Dynamics from First Principles,” Science, 1998, 282, 265-268. doi: 10.1126/science.282.5387.265

  170. B. R. Goodman, W. F. Schneider, K. C. Hass, and J. B. Adams, “Theoretical Analysis of Oxygen Bridged Cu Pairs in Cu-Exchanged Zeolites,” Catal. Lett., 1998, 56, 183-188. doi: 10.1023/A:1019029700959

  171. W. F. Schneider, T. J. Wallington, J. R. Barker, and E. A. Stahlberg, “CF3CFHO• Radical: Decomposition vs. Reaction with O2,” Ber. Bunsenges. Phys. Chem. 1998, 102, 1850-1856. doi:10.1002/bbpc.19981021215

  172. J. Platz, O. J. Nielsen, J. Sehested, T. J. Wallington, J. C. Ball, M. D. Hurley, A. M. Straccia, W. F. Schneider, and J. Sehested, “Atmospheric Chemistry of the Phenoxy Radical, C6H5O(•): UV Spectrum and Kinetics of Its Reaction with NO, NO2, and O2,” J. Phys. Chem. A, 1998, 101, 7964-7974. doi: 10.1021/jp982221l

  173. R. Ramprasad, W. F. Schneider, K. C. Hass, and J. B. Adams, “A Theoretical Study of CO and NO Vibrational Frequencies in Cu-Water Clusters and Implications for Cu-exchanged Zeolites,” J. Phys. Chem. B, 1997, 101, 1940–1949. doi: 10.1021/jp961472w

  174. K. C. Hass, W. F. Schneider, C. M. Estévez, and R. D. Bach, “Density Functional Theory Description of Excited-State Intramolecular Proton Transfer,” Chem. Phys. Lett., 1996, 263, 414–422. doi: 10.1016/S0009-2614(96)01235-3

  175. R. Ramprasad, K. C. Hass, W. F. Schneider, and J. B. Adams, “Cu-dinitrosyl Species in Zeolites: A Density Functional Molecular Cluster Study,” J. Phys. Chem. B 1997, 101, 6903–6913. doi: 10.1021/jp962706e

  176. P. de Sainte Claire, K. C. Hass, W. F. Schneider, and W. L. Hase, “Simulations of Hydrocarbon Adsorption and Penetration on an Aluminum Oxide Surface,” J. Chem. Phys. 1997, 106, 7331–7342. doi: 10.1063/1.473694

  177. C. M. Estévez, R. D. Bach, K. C. Hass, and W. F. Schneider, “Novel Structural Modifications Associated with the Highly Efficient Internal Conversion of 2-(2´-hydroxyphenyl)benzotriazole Ultraviolet Stabilizers, ” J. Am. Chem. Soc. 1997, 119, 5445–5446. doi: 10.1021/ja964056y

  178. W. F. Schneider, K. C. Hass, R. Ramprasad, and J. B. Adams, “First-Principles Analysis of Elementary Steps in the Catalytic Decomposition of NO by Cu-Exchanged Zeolites,” J. Phys. Chem. B 1997, 101, 4353–4357.doi: 10.1021/jp970213j

  179. T. J. Wallington, W. F. Schneider, J. Sehested, M. Bilde, J. Platz, O. J. Nielsen, and M. J. Molina, “Atmospheric Chemistry of HFE-7100 (C4F9OCH3): Kinetics of Its Reaction with OH Radicals, UV Spectra and Kinetic Data for C4F9OCH2• and C4F9OCH2O2• Radicals, and the Atmospheric Fate of C4F9OCH2O• Radicals,” J. Phys. Chem. A 1997, 101, 8264-8274. doi: 10.1021/jp971353w

  180. T. J. Wallington, M. D. Hurley, and W. F. Schneider, “Atmospheric Chemistry of CH3Cl: Mechanistic Study of the Reaction of CH2ClO2 Radicals with HO2,” Chem. Phys. Lett., 1996, 251, 164-173. doi: 10.1016/0009-2614(96)00080-2

  181. W. F. Schneider, K. C. Hass, R. Ramprasad, and J. B. Adams, “Cluster Models of Cu Binding and CO and NO Adsorption in Cu-Exchanged Zeolites,” J. Phys. Chem., 1996, 100, 6032-6046. doi: 10.1021/jp9521924

  182. W. F. Schneider, T. J. Wallington, and R. E. Huie, “Energetics and Mechanism of Decomposition of CF3OH,” J. Phys. Chem., 1996, 100, 6097-6103. doi: 10.1021/jp952703m

  183. K. C. Hass and W. F. Schneider, “Reliability of Small Cluster Models for Cu-Exchanged Zeolites,” J. Phys. Chem., 1996, 100, 9292¬-9301.doi: 10.1021/jp952702u

  184. G. Rossi and W. F. Schneider, “Accounting for Electron-Electron and Electron-Lattice Effects in Conjugated Chains and Rings,” J. Chem. Phys., 1996, 104, 9511-9527. doi: 10.1063/1.471694

  185. V. Catoire, R. Lescleaux, T. J. Wallington, and W. F. Schneider, “Kinetics and Mechanism of the Self-Reactions of CCl3O2 and CHCl2O2 and of their Reactions with HO2,” J. Phys. Chem., 1996, 100, 14356-14371. doi:10.1021/jp960572z

  186. T. J. Wallington, J. C. Ball, A. M. Straccia, M. D. Hurley, E. W. Kaiser, M. Dill, W. F. Schneider, and M. Bilde, “Kinetics and Mechanism of the Reaction of Cl Atoms with CH2CO (Ketene),” Inter. J. Chem. Kinet., 1996, 28, 627-635.doi: 10.1002/(SICI)1097-4601(1996)28:8<627::AID-KIN8>3.0.CO;2-X

  187. K. C. Hass and W. F. Schneider, “Density Functional Theory Studies of Cu-Zeolite de-NOx Catalysts,” J. Comput. Aided Mat. Design, 1996, 3, 210-212. doi: 10.1007/BF01185655

    Publications 1989-1995    << back to top

  188. W. F. Schneider, B. I. Nance, and T. J. Wallington, “ Bond Strength Trends in Halogenated Methanols: Evidence for Negative Hyperconjugation?,” J. Am. Chem. Soc., 1995, 117, 478-485. doi: 10.1021/ja00106a055

  189. W. F. Schneider, M. M. Maricq, and J. S. Francisco, “The Vibrational Spectrum of FC(O)O Radical: A Challenging Case for Single-Reference Electron Correlation Methods,” J. Chem. Phys., 1995, 103, 6601-6607. doi: 10.1063/1.470389

  190. W. F. Schneider, T. J. Wallington, K. Minschwaner, and E. A. Stahlberg, “Atmospheric Chemistry of CF3OH: Is Photolysis Important?,” Environ. Sci. Technol., 1995, 28, 247-250. doi: 10.1021/es00001a031

  191. T. J. Wallington, W. F. Schneider, J. J. Szente, M. M. Maricq, O. J. Nielsen, and J. Sehested, “Atmospheric Chemistry of FNO and FNO2: Reactions of FNO with O3, O(3P), HO2, and HCl and the Reaction of FNO2 with O3,” J. Phys. Chem., 1995, 99, 984-989. doi: 10.1021/j100003a022

  192. T. J. Wallington, W. F. Schneider, J. Sehested, and O. J. Nielsen, “Hydrofluorocarbons and Stratospheric Ozone,” J. Chem. Soc., Faraday Discussions, 1995, 100, 55-64. doi:10.1039/FD9950000055

  193. T. J. Wallington, W. F. Schneider, T. E. Møgelberg, O. J. Nielsen, and J. Sehested, “Atmospheric Chemistry of FCOx Radicals: Kinetic and Mechanistic Study of FC(O)2 + NO2 Reaction,” Inter. J. Chem. Kinet., 1995, 27, 391-402. doi: 10.1002/kin.550270410

  194. W. F. Schneider and T. J. Wallington, “Comment on Ab Initio Study of the Abstraction Reactions of CF3O,” J. Phys. Chem., 1995, 99, 4353. doi: 10.1021/j100012a069

  195. T. J. Wallington, M. D. Hurley, W. F. Schneider, J. Sehested, and O. J. Nielsen, “Mechanistic Study of the Gas Phase Reaction of CH2FO2 Radicals with HO2,” Chem. Phys. Lett., 1994, 218, 34-42. doi: 10.1016/0009-2614(93)E1466-T

  196. W. F. Schneider, “Implementation Strategies for the Ford Waste Minimization Program,” Society of Automotive Engineers Technical Paper, 1994, 940543. doi: 10.4271/940543

  197. T. J. Wallington and W. F. Schneider, “The Stratospheric Fate of CF3OH,” Environ. Sci. Technol., 1994, 28, 1198-2000. doi: 10.1021/es00055a036

  198. W. F. Schneider, T. J. Wallington, M. D. Hurley, J. Sehested, and O. J. Nielsen, “Reply to Comment on the Thermochemistry of CF3O Radical and CF3OH,” J. Phys. Chem., 1994, 98, 2217-2218. doi: 10.1021/j100059a043

  199. T. J. Wallington, W. F. Schneider, D. R. Worsnop, O. J. Nielsen, J. Sehested, W. Debruyn, and J. A. Shorter, “Atmospheric Chemistry and Environmental Impact of CFC Replacements: HFCs and HCFCs,” Environ. Sci. Technol., 1994, 28, 320A-326A. doi: 10.1021/es00056a714

  200. W. F. Schneider and T. J. Wallington, “The Thermochemistry of COF2 and Related Compounds,” J. Phys. Chem., 1994, 98, 7448-7451. doi: 10.1021/j100082a009

  201. T. E. Møgelberg, O. J. Nielsen, J. Sehested, T. J. Wallington, M. D. Hurley, and W. F. Schneider, “Atmospheric Chemistry of HFC-134a: Kinetic and Mechanistic Study of the CF3CFHO2 + NO2 Reaction,” Chem. Phys. Lett., 1994, 225, 375-380. doi: 10.1016/0009-2614(94)87097-7

  202. T. J. Wallington, W. F. Schneider, O. J. Nielsen, and J. Sehested, “Comment on the Atmospheric Chemistry of FNO,” J. Phys. Chem., 1994, 98, 10373. doi: 10.1021/j100091a062

  203. G. S. Tyndall, T. J. Wallington, M. D. Hurley, and W. F. Schneider, “Rate Coefficient for the Reaction of CH2OH Radicals with Cl2 and Infrared Spectra of Chloromethanol and Dichloromethanol,” J. Phys. Chem. 1993, 97, 1576-1582. doi: 10.1021/j100110a019

  204. T. J. Wallington, M. D. Hurley, W. F. Schneider, J. Sehested, and O. J. Nielsen, “Atmospheric Chemistry of CF3O Radicals: Reaction with H2O,” J. Phys. Chem. 1993, 97, 7606-7611. doi:10.1021/j100131a033

  205. T. J. Wallington, M. D. Hurley, and W. F. Schneider, “Kinetic Study of the Reaction CF3O + O3 → CF3O2 +O2,” Chem. Phys. Lett., 1993, 213, 442-448. doi:10.1016/0009-2614(93)89140-D

  206. W. F. Schneider and T. J. Wallington, “Ab initio Investigation of the Heats of Formation of Several Trifluoromethyl Compounds,” J. Phys. Chem., 1993, 97, 12783-12788. doi:10.1021/j100151a025

  207. R. A. Potts, D. L. Gaj, W. F. Schneider, N. S. Dean, J. W. Kampf, and J. P. Oliver, “Alcoholysis of Nitriles in Gold( III) Complexes: The Structure of EtC(OEt)NH2]+[AuCl4]–,” Polyhedron 1991, 10, 1631–1637. doi:10.1016/S0277-5387(00)83774-2

  208. W. F. Schneider, C. K. Narula, H. Nöth, and B. E. Bursten, “Structure and Bonding Trends in Two and Three Coordinate Boron Cations,” Inorg. Chem. 1991, 30, 3919–3927. doi:10.1021/ic00020a027

  209. B. E. Bursten and W. F. Schneider, “The Electronic Structure of Asymmetric Metal Metal Bonds: The d2-d6 Complexes X4Mo=Mo(PH3)4 (X = OH, Cl),” Inorg. Chem. 1989, 28, 3292–3296. doi:10.1021/ic00316a009

    Book Chapters and Proceedings    << back to top

  1. S. Li and W. F. Schneider, “Supercell Models of Brønsted and Lewis Sites in Zeolites,” in Handbook of Materials Modeling, W. Andreoni, and S. Yip, eds., Springer, Cham, 2018.

  2. D. C. McCalman and W. F. Schneider, “First-principles Approaches to Understanding Heterogeneous Catalysis,” in Heterogeneous Catalysis at Nanoscale for Energy Applications, F. Tao, W. F. Schneider and P. V. Kamat, eds., Wiley, 2015.

  3. J. M. Bray and W. F. Schneider, “First-principles Thermodynamic Models in Heterogeneous Catalysis,” in Computational Catalysis, A. Asthagiri and M. Janik, eds., RSC Publishing, 2013.

  4. E. Mindrup and W. F. Schneider, “Chemically Complexing Ionic Liquids for Post-Combustion CO2 Capture,” Clearwater Clean Coal Conference, Clearwater, Florida, 2010. reprint

  5. E. Mindrup and W. F. Schneider, “Computational Comparison of Tethering Strategies for Amine Functionalized Ionic Liquids,” in ACS Symposium Series, K. Seddon, R. Rogers, and N. Plechkova, eds., American Chemical Society, Washington, D.C., 2010.

  6. Participants of the National Science Foundation Workshop on Sustainability and Chemistry, “Chemistry for a Sustainable Future,” Viewpoint Article, Env. Sci. Technol. 2007, 41, 4840-4846.

  7. Y. Xu, W. A. Shelton, Jr., and W. F. Schneider, “Theoretical Aspects of Oxide Particle Stability and Chemical Reactivity,” in Synthesis and Application of Oxide Nanoparticles and Nanostructures, M. Fernandez-Garcia and J. A. Rodriguez, eds., Wiley & Sons, New York, 2006.

  8. W. F. Schneider, “Fundamental Concepts in NOx Catalysis Simulation,” in Environmental Catalysis, V. Grassian, ed., CRC Press: Boca Raton, 2005.

  9. W. F. Schneider, K. C. Hass, M. L. Greenfield, C. Wolverton, A. Bogicevic, D. J. Mann, and E. B. Stechel, “Chemical and Materials Simulation at Ford Motor Company,” in Foundations of Molecular Modeling and Simulation, P. T. Cummings, P. R. Westmoreland, and B. Carnahan, eds., AIChE Symposium Series No. 325, Volume 97, 2001, pp. 19 - 25.

  10. K. C. Hass and W. F. Schneider, “Molecular Modeling of Paint Photostabilizers,” in Proceedings of the 7th Annual Advanced Coatings Technology Conference, Engineering Society of Detroit and Society of Automotive Engineers, Detroit, Michigan, September 28-29, 1998.

  11. T. J. Wallington, W. F. Schneider, O. J. Nielsen, J. Sehested, D. R. Worsnop, W. J. DeBruyn, and J. A. Shorter, “Atmospheric Chemistry and Environmental Impact of Hydrofluorocarbons and Hydrochlorofluorocarbons,” in Halon Replacements: Technology and Science, A. W. Miziolek and W. Tsang, eds., American Chemical Society, Washington, D.C., 1995.

  12. B. E. Bursten and W. F. Schneider, “Theoretical Studies of Multiple Metal Metal Bonded Compounds,” in Metal Metal Bonds and Clusters in Chemistry and Catalysis, J. P. Fackler, ed., Pergamon Press, New York, 1990.

  13. W. F. Schneider, R. J. Strittmatter, B. E. Bursten, and D. E. Ellis, “Relativistic DV Xα Studies of Three Coordinate Actinide Complexes,” in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, eds., Springer Verlag, New York, 1990.
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