Publications

25. Electrochemical Reduction of CO2: A Common Acetyl Path to Ethylene, Ethanol or Acetate
      M Dauda, J Hendershot, M Bello, J Park, AL Orduz, N Lombardo, ...
      Journal of The Electrochemical Society 2024, 171 (3), 034501
24. Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Formaldehyde
      F Khezeli, C Plaisance
      The Journal of Physical Chemistry A 2024, 128 (9), 1576-1592
23. An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity                              definition
      SM Islam, F Khezeli, S Ringe, C Plaisance
      The Journal of Chemical Physics 2023, 159 (23)
22. Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Long Chain Aldehydes
      F Khezeli, C Plaisance
      The Journal of Physical Chemistry A, 2023
21. Role of phosphorous in transition metal phosphides for selective hydrogenolysis of hindered C–O  bonds
     C Waldt, H Montalvo-Castro, A Almithn, Á Loaiza-Orduz, C Plaisance, ...
     Journal of Catalysis 2023, 421, 403-418
20. Modifying Metastable Sr1–xBO3−δ (B = Nb, Ta, and Mo) Perovskites for Electrode Materials
       T Ofoegbuna, B Peterson, N da Silva Moura, R Nepal, O Kizilkaya, ...
       ACS applied materials & interfaces 2021, 13 (25), 29788-29797
19. Communication—Electrocatalytic Coupling of Methane at Platinum Oxide Electrodes in Superacids
      G Li, Y Fang, C Arges, C Plaisance, J Flake
      Journal of The Electrochemical Society 2020, 167 (15), 155503
18.  Adsorption of Polarized Molecules for Interfacial Band Engineering of Doped TiO2 Thin Films
      P Darapaneni, O Kizilkaya, C Plaisance, JA Dorman
       Langmuir 2020, 36 (21), 5839-5846 
17. A new computational interface for catalysis
     P Kravchenko, C Plaisance, D Hibbitts - 2019
16. Stabilizing the B-site oxidation state in ABO 3 perovskite nanoparticles
      T Ofoegbuna, P Darapaneni, S Sahu, C Plaisance, JA Dorman
      Nanoscale 2019, 11 (30), 14303-14311
15. Kinetics-based computational catalyst design strategy for the oxygen evolution reaction on transition-metal oxide surfaces 
     CP Plaisance, SD Beinlich, K Reuter
     The Journal of Physical Chemistry C 2018, 123 (13), 8287-8303
14. Lewis–Brønsted acid pairs in Ga/H-ZSM-5 to catalyze dehydrogenation of light alkanes
     MW Schreiber, CP Plaisance, M Baumgärtl, K Reuter, A Jentys, ...
     Journal of the American Chemical Society 2018, 140 (14), 4849-4859
13. Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach
     Döpking, CP Plaisance, D Strobusch, K Reuter, C Scheurer, S Matera
     The Journal of Chemical Physics 2018, 148 (3)
12. Constrained-orbital density functional theory. Computational method and applications to surface chemical processes
     CP Plaisance, RA Van Santen, K Reuter
     Journal of Chemical Theory and Computation 2017, 13 (8), 3561-3574
11. Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte                     Carlo
     M Andersen, C Plaisance, K Reuter
     J. Chem. Phys. 2017, 147, 152705
10. Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates             of  Fast Reactions
     MN Eric Christopher Dybeck, Craig Patrick Plaisance
     Journal of Chemical Theory and Computation, 2017
9.  Perspective: On the active site model in computational catalyst screening
     K Reuter, CP Plaisance, H Oberhofer, M Andersen
     The Journal of Chemical Physics 2017, 146 (4)
8.  Quantum chemistry of the oxygen evolution reaction on cobalt (ii, iii) oxide–implications for designing the optimal catalyst
     CP Plaisance, K Reuter, RA van Santen
     Faraday discussions 2016, 188, 199-226
7.  Structure sensitivity of the oxygen evolution reaction catalyzed by cobalt (II, III) oxide
     CP Plaisance, RA van Santen
     Journal of the American Chemical Society 2015, 137 (46), 14660-14672
6.  Structure of the Au/Pd (100) alloy surface
     M Garvey, JA Boscoboinik, L Burkholder, J Walker, C Plaisance, ...
     The Journal of Physical Chemistry C 2012, 116 (7), 4692-4697
5.  Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
     JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, ...
     The Journal of chemical physics 2009, 131 (1)
4.  Zeolite and metal oxide catalysts for the production of dimethyl sulfide and methanethiol
     CP Plaisance, KM Dooley
     Catalysis letters 2009, 128, 449-458
3.  Structure and decomposition pathways of vinyl acetate on clean and oxygen-covered Pd (100)
     Z Li, F Calaza, C Plaisance, M Neurock, WT Tysoe
     The Journal of Physical Chemistry C 2009, 113 (3), 971-978
2. Monte Carlo and density functional theory analysis of the distribution of gold and palladium atoms on Au/Pd(111) alloys
    JA Boscoboinik, C Plaisance, M Neurock, WT Tysoe
    Physical Review B—Condensed Matter and Materials Physics 2008, 77 (4), 045422
1.  Ketones from acid condensation using supported CeO2 catalysts: Effect of additives
    KM Dooley, AK Bhat, CP Plaisance, AD Roy
    Applied Catalysis A: General 2007, 320, 122-133