Publications

Full List at ‪Matthew Neurock‬ - ‪Google Scholar‬

2024

• "Kinetics of Redox Half-Cycles on Bi2O3 for the Selective Catalytic Combustion of Hydrogen" Jacob, M., Nguyen, H., Neurock, M. and Bhan, A., 2024. ACS Catalysis, 14(7), pp.4568-4580.

2023

• "Tailoring Ag Electron Donating Ability for Organohalide Reduction: A Bilayer Electrode Design" Abbaspourtamijani, A., Chakraborty, D., White, H.S., Neurock, M. and Qi, Y., 2023. Langmuir, 39(44), pp.15705-15715.
• "On the intrinsic reaction kinetics of polypropylene pyrolysis" Sidhu, N., Mastalski, I., Zolghadr, A., Patel, B., Uppili, S., Go, T., Maduskar, S., Wang, Z., Neurock, M. and Dauenhauer, P.J., 2023. Matter, 6(10), pp.3413-3433.
• "Theoretical Insights into the Effects of KOH Concentration and the Role of OH–in the Electrocatalytic Reduction of CO2 on Au." Gorthy, S., Verma, S., Sinha, N., Shetty, S., Nguyen, H. and Neurock, M., 2023. ACS Catalysis, 13(19), pp.12924-12940.
• "Mechanistic Insights into Electrocatalytic Carbon− Bromine Bond Cleavage in Polybrominated Phenols." McKenzie, E.C., Hosseini, S., Tanwar, M., Neurock, M., Minteer, S.D. and Jacobson, S.C., 2023. The Journal of Physical Chemistry C, 127(35), pp.17335-17344.
• "Intrinsic Millisecond Kinetics of Polyethylene Pyrolysis via Pulse-Heated Analysis of Solid Reactions." Mastalski, I., Sidhu, N., Zolghadr, A., Maduskar, S., Patel, B., Uppili, S., Go, T., Wang, Z., Neurock, M. and Dauenhauer, P.J., 2023. Chemistry of Materials, 35(9), pp.3628-3639.
• "Influence of 1-butene adsorption on the dimerization activity of single metal cations on UiO-66 nodes." Löbbert, L., Chheda, S., Zheng, J., Khetrapal, N., Schmid, J., Zhao, R., Gaggioli, C.A., Camaioni, D.M., Bermejo-Deval, R., Gutiérrez, O.Y. and Liu, Y., 2023. Journal of the American Chemical Society, 145(2), pp.1407-1422.

2022

• "Platinum graphene catalytic condenser for millisecond programmable metal surfaces." Onn, T.M., Gathmann, S.R., Guo, S., Solanki, S.P.S., Walton, A., Page, B.J., Rojas, G., Neurock, M., Grabow, L.C., Mkhoyan, K.A. and Abdelrahman, O.A., 2022. Journal of the American Chemical Society, 144(48), pp.22113-22127.
• "Oxidation by reduction: efficient and selective oxidation of alcohols by the electrocatalytic reduction of peroxydisulfate." Hosseini, S., Janusz, J.N., Tanwar, M., Pendergast, A.D., Neurock, M. and White, H.S., 2022. Journal of the American Chemical Society, 144(46), pp.21103-21115.
• "Co-operative Influence of O2 and H2O in the Degradation of Layered Black Arsenic." Tanwar, M., Udyavara, S., Yun, H., Ghosh, S., Mkhoyan, K.A. and Neurock, M., 2022. The Journal of Physical Chemistry C, 126(36), pp.15222-15228.
• "Water-gas shift reaction over supported Au nanoparticles" M. Shekhar, W. Lee, M C. Akatay, L. Maciel, W. Tang, J. T. Miller, E. A. Stach, M. Neurock, W. N. Delgass, F. H. Ribeiro, Journal of Catalysis 2022, v. 202 pp. 475-488

2021

• "Effect of Pd Coordination and Isolation on the Catalytic Reduction of O₂ to H₂O₂ over PdAu Bimetallic Nanoparticles" T. Ricciardulli, S. Gorthy, J. S. Adams, C. Thompson, A. M. Karim, M. Neurock, D. W. Flaherty, Journal of the American Chemical Society 2021 v.143 no.14 pp. 5445-5464
• "Methanol-to-olefins catalysis on HSSZ-13 and HSAPO-34 and its relationship to acid strength", Z. Shi, M. Neurock, A. Bhan, ACS Catal. 2021, 11, 3, 1222–1232
• "Reaction Kinetics and Mechanism for the Catalytic Reduction of Propionic Acid over Supported ReO_x Promoted by Pd", J. D. Kammert, A. Chemburkar, N. Miyake, M. Neurock, R. J. Davis, ACS Catal. 2021, 11, 3, 1435–1455
• "Solvent molecules form surface redox mediators in situ and cocatalyze O2 reduction on Pd", J. S. Adams, A. Chemburkar, P. Priyadarshini, T. Ricciardulli, Y. Lu, V. Maliekkal, A. Sampath, S. Winikoff, A. M. Karim, M. Neurock, D. W. Flaherty, Science 371 6529 626-632
• "Cooperative Activation of Cellulose with Natural Calcium", G. G. Facas, V. Maliekkal, C. Zhu, M. Neurock, P. J. Dauenhauer, JACS Au 2021, 1, 3, 272–281
• "First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites", P. Bai, M. Neurock, J. I. Siepmann, J. Phys. Chem. C 2021, 125, 11, 6090–6098
• "Effect of Pd Coordination and Isolation on the Catalytic Reduction of O₂ to H₂O₂ over PdAu Bimetallic Nanoparticles", T. Ricciardulli, S. Gorthy, J. S. Adams, C. Thompson, A. M. Karim, M. Neurock, D. W. Flaherty, J. Am. Chem. Soc. 2021, 143, 14, 5445–5464
• "N-Ammonium Ylide Mediators for Electrochemical C–H Oxidation", M. Saito, Y. Kawamata, M. Meanwell, R. Navratil, D. Chiodi, E. Carlson, P. Hu, L. Chen, S. Udyavara, C. Kingston, M. Tanwar, S. Tyagi, B. P. McKillican, M. G. Gichinga, M. A. Schmidt, M. D. Eastgate, M. Lamberto, C. He, T. Tang, C. A. Malapit, M. S. Sigman, S. D. Minteer, M. Neurock, P. S. Baran, J. Am. Chem. Soc. 2021, 143, 20, 7859–7867
• "“Soft” oxidative coupling of methane to ethylene: Mechanistic insights from combined experiment and theory", S. Liu, S. Udyavara, C. Zhang, M. Peter, T. L. Lohr, V. P. Dravid, M. Neurock, T. J. Marks, PNAS June 8, 2021 118 (23) e2012666118

2020

• "Glycosidic C–O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission" V Maliekkal, PJ Dauenhauer, M Neurock ACS Catalysis 10 (15), 8454-8464
• "Catalytic Activity of Ti-based MXenes for the Hydrogenation of Furfural" Michael Naguib, Wenjie Tang, Katie L Browning, Gabriel M Veith, Vineet Maliekkal, Matthew Neurock, Alberto Villa ChemCatChem 12 (22)
• "Hydrocracking phenanthrene and 1-methyl naphthalene: Development of linear free energy relationships" RN Landau, SC Korre, M Neurock, MT Klein, RJ Quann Catalytic hydroprocessing of petroleum and distillates, 421-432
• "Molecular simulation of kinetic interactions in complex mixtures" M Neurock, SM Stark, MT Klein Computer-aided design of catalysts, 55-88
• "Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO 2 to methanol" Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M Camaioni, John L Fulton, Donald G Truhlar, Matthew Neurock, Christopher J Cramer, Oliver Y Gutiérrez, Johannes A Lercher Nature communications 11 (1), 1-11
• "On the Method of Pulse‐Heated Analysis of Solid Reactions (PHASR) for Polyolefin Pyrolysis" Ali Zolghadr, Nathan Sidhu, Isaac Mastalski, Greg Facas, Saurabh Maduskar, Sundararajan Uppili, Tony Go, Matthew Neurock, Paul J Dauenhauer. ChemSusChem

2019

• "Carbonylation of Dimethyl Ether to Methyl Acetate over SSZ-13 M. Lusardi,  T. T. Chen,  M. Kale,  J. H. Kang,  M. Neurock,  and M. E. Davis ACS Catal. 10, 842(2019)
• "Visualizing the metal-MoS₂ contacts in two-dimensional field-effect transistors with atomic resolution R. J. Wu,  S. Udyavara,  R. Ma,  Y. Wang,  M. Chhowalla,  T. Birol,  S. J. Koester,  M. Neurock,  and K. A. Mkhoyan Phys. Rev. Materials 3, 111001(2019)
• "Field Effect Modulation of Electrocatalytic Hydrogen Evolution at Back-Gated Two-Dimensional MoS₂ Electrodes Y. Wang,  S. Udyavara,  M. Neurock,  and C. D. Frisbie Nano Lett. 19, 6118(2019)
• "Electrochemically Driven, Ni-Catalyzed Aryl Amination: Scope, Mechanism, and Applications Y. Kawamata, J. C. Vantourout, D. P Hickey, P. Bai, L. Chen, Q. Hou, W. Qiao, K. Barman, M. A. Edwards, A. F. Garrido-Castro, J. N. deGruyter, H. Nakamura, K. Knouse, C. Qin, K. J. Clay, D. Bao, C. Li, J. T. Starr, C. Garcia-Irizarry, N. Sach, H. S. White, M. Neurock, S. D. Minteer,  and P. S. Baran. J. Am. Chem. Soc. 141, 6392(2019)
• "Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents M. Mellmer, C. Sanpitakseree, B. Demir, K. Ma, W. A. Elliott, R. L. Johnson, T. W. Walker, B. H. Shanks, R. M. Rioux, M. Neurock,  and J. A. Dumesic. Nature Communications 10, 1132(2019)
• "Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry B. K. Peters, K. X. Rodriguez, S. H. Reisberg, S. B. Bell, D. P. Hickey, Y. Kawamata, M. Collins, J. Starr, L. Chen, S. Udyavara, K. Klunder, T. J. Gorey, S. L. Anderson, M. Neurock, S. D. Minteer,  and P. S. Baran. Science 363, 838(2019)
• "Mechanistic role of water in HSSZ-13 catalyzed methanol-to-olefins conversion" P. Bollini, T. T. Chen, M. Neurock,  and A. Bhan. Catal. Sci. Technol. 9, 4374(2019)

2018

• "Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds" V. Maliekkal, S. Maduskar, D. J. Saxon, M. Nasiri, T. M. Reineke, M. Neurock,  and P. Dauenhauer. ACS Catal. 9, 1943(2018)
• "Improving Selectivity of Toluic Acid from Biomass-Derived Coumalic Acid" T. Pfennig, A. Chemburkar, S. Cakolli, M. Neurock,  and B. H. Shanks. ACS Sustainable Chem. Eng. 6, 12855(2018)
• "Effect of Coverage on Catalytic Selectivity and Activity on Metallic and Alloy Catalysts; Vinyl Acetate Monomer Synthesis" M. Neurock,  and W. Tysoe. Top. Catal. 61, 722(2018)
• "On the Yield of Levoglucosan from Cellulose Pyrolysis" S. Maduskar, V. Maliekkal, M. Neurock,  and P. J. Dauenhauer. ACS Sustainable Chem. Eng. 6, 7017(2018)
• "Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO₂ Reduction" J. Medina-Ramos, W. Zhang, K. Yoon, P. Bai, A. Chemburkar, W. Tang, A. Atifi, S. Soo Lee, T. T. Fister, B. J. Ingram, J. Rosenthal, M. Neurock, A. C. T. van Duin, and Paul Fenter. Chem. Mater. 30, 2362(2018)
• "Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds" M. Mellmer, C. Sanpitakseree, B. Demir, P. Bai, K. Ma, M. Neurock,  and J. A. Dumesic. Nature Catalysis 1, 199(2018)
• "Modulating Reactivity and Selectivity of 2-Pyrone-Derived Bicyclic Lactones through Choice of Catalyst and Solvent" T. Pfennig, A. Chemburkar, R. L. Johnson, M. J. Ryan, A. J. Rossini, M. Neurock,  and B. H. Shanks. ACS Catal. 8, 2450(2018)

2017

• "Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions" B. Huang, P. Bai, M. Neurock, and R. J. Davis. Applied Catal. A. 546, 149(2017)
• "Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu" M. Neurock, Z. Tao, A. Chemburkar, D. D. Hibbits and E. Iglesia. Faraday Discuss. 197, 59(2017)
• "Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions" E. C. Dybeck, C. P. Plaisance, and M. Neurock. J. Chem. Theory Comput. 13, 1525(2017)
• "Nature of Catalytically Active Sites in the Supported WO₃/ZrO₂ Solid Acid System: A Current Perspective" W. Zhou, N. Soultanidis, H. Xu, M. S. Wong M. Neurock C. J. Kiely and I. E. Wachs. ACS Catal. 7, 2181(2017)
• "Binding Sites, Geometry, and Energetics of Propene at Nanoparticulate Au/TiO₂" D. M. Driscoll, W. Tang, S. P. Burrows, D. A. Panayotov M. Neurock M. McEntee and J. R. Morris. J. Phys. Chem. C 121, 1683(2017)
• "A new selective route towards benzoic acid and derivatives from biomass-derived coumalic acid" T. Pfennig, J. M. Carraher, A. Chemburkar, R. L. Johnson A. T. Anderson, J. P. Tessonnier, M. Neurock and B. H. Shanks. Green Chem. 19, 4879(2017)
• "Energetics of cellulose and cyclodextrin glycosidic bond cleavage" C. Zhu, C. Krumm, G. Facas, M. Neurock and P. J. Dauenhauer. React. Chem. Eng. 2, 201(2017)

2016

• "Infrared studies of propene and propene oxide adsorption on nanoparticulate Au/TiO₂." D. Panayotov, M. McEntee, S. Burrows, D. Driscoll, W. Tang, M. Neurock and J. Morris. Surf. Sci. 652, 172 (2016)
• "Promotional effects of chemisorbed oxygen and hydroxide in the activation of C-H and O-H bonds over transition metal surfaces." D. Hibbitts and M. Neurock. Surf. Sci. 650, 210 (2016)
• "Preferential activation of CO near hydrocarbon chains during Fischer-Tropsch synthesis on Ru." D. Hibbitts, E. Dybeck, T. Lawlor, M. Neurock and E. Iglesia. J. Catal. 337, 91 (2016)
• "Formation, Migration, and Reactivity of Au-CO Complexes on Gold Surfaces." J. Wang, M. McEntee, W. Tang, M. Neurock, A.P. Baddorf, P. Maksymovych and J.T. Yates. J. Am. Chem. Soc. 138, 1518 (2016)

2015

• "Understanding Defect-Stabilized Noncovalent Functionalization of Graphene." H. Zhou, A. Uysal, D. M. Anjos, Y. Cai, S. H. Overbury, M. Neurock, J. K. McDonough, Y. Gogotsi and P. Fenter. Adv. Mater. Interfaces 2, 1500277 (2015)
• "Aqueous proton transfer across single-layer graphene." J. L. Achtyl, R. R. Unocic, L. Xu, Y. Cai, M. Raju, W. Zhang, R. L. Sacci, I. V. Vlassiouk, P. F. Fulvio, P. Ganesh, D. J. Wesolowski, S. Dai, A. C. T. van Duin, M. Neurock and F. M. Geiger. Nat. Commun. 6, 6539 (2015)
• "Electric Field Changes on Au Nanoparticles on Semiconductor Supports - The Molecular Voltmeter and Other Methods to Observe Adsorbate-Induced Charge-Transfer Effects in Au/TiO₂ Nanocatalysts." M. McEntee, A. Stevanovic, W. Tang, M. Neurock and J. T. Yates, Jr. J. Am. Chem. Soc. 137, 1972 (2015)
• "Mechanistic Insights into the Catalytic Oxidation of Carboxylic Acids on Au/TiO₂: Partial Oxidation of Propionic and Butyric Acid to Gold Ketenylidene through Unsaturated Acids." M. McEntee, W. Tang, M. Neurock and J. T. Yates, Jr. ACS Catal. 5, 744 (2015)

2014

• "Crystallographic controlled dissolution and surface faceting in disordered face-centered cubic FePd." D.J. Horton, A.W. Zhu, J.R. Scully and M. Neurock. MRS Commun. 4, 113 (2014)
• "First-Principles Analysis of Potential-Dependent Proton Coupled Electron Transfer between Polypyridyl-Ruthenium Complexes and Oxygen-Modified Graphene Electrodes." Y. Cai and M. Neurock. J. Phys. Chem. C 118, 12097 (2014)
• "Acid strength and bifunctional catalytic behavior of alloys comprised of noble metals and oxophilic metal promoters." D.D Hibbitts, Q. Tan and M. Neurock. J. Catal. 315, 48 (2014)
• "Selective Catalytic Oxidative-Dehydrogenation of Carboxylic Acids-Acrylate and Crotonate Formation at the Au/TiO2 Interface." M. McEntee, W. Tang, M. Neurock and J.T. Yates. J. Am. Chem. Soc. 136, 5116 (2014)
• "Disentangling ensemble, electronic and coverage effects on alloy catalysts: Vinyl acetate synthesis on Au/Pd(111)." F. Calaza, M. Mahapatra, M. Neurock and W.T. Tysoe. J. Catal. 312, 37 (2014)
• "Insights into Catalytic Oxidation at the Au/TiO₂ Dual Perimeter Sites." I.X. Green, W. Tang, M. Neurock and J.T. Yates. Accounts Chem. Res. 47, 805 (2014)

2013

• "Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts." D.D. Hibbitts, B.T. Loveless, M. Neurock and E. Iglesia. Angew. Chem.-Int. Edit. 52, 12273 (2013)
• "Mechanistic Insights in the Catalytic Synthesis of Vinyl Acetate on Palladium and Gold/Palladium Alloy Surfaces." M. Neurock and W.T. Tysoe. Top. Catal. 56, 1314 (2013)
• "Direct Formation of Acetate from the Partial Oxidation of Ethylene on a Au/TiO₂ Catalyst." I.X. Green, M. McEntee, W. Tang, M. Neurock and J.T. Yates Top. Catal. 56, 1512 (2013)
• "Consequences of Metal-Oxide Interconversion for C-H Bond Activation during CH₄ Reactions on Pd Catalysts." Y.H. Chin, C. Buda, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 135, 15425 (2013)
• "Reactivity and Selectivity in the Au/Pd(111) Alloy-Catalyzed Vinyl Acetate Synthesis." F. Calaza, Z. Li, M. Garvey, M. Neurock and W.T. Tysoe. Catal. Lett. 143, 756 (2013)
• "Catalyst studies on the ring opening of tetrahydrofuran-dimethanol to 1,2,6-hexanetriol." T. Buntara, I. Melián-Cabrera, Q. Tan, J.L. Fierro, M. Neurock, J.G. de Vries and H.J. Heeres. Catal. Today 210, 106 (2013)
• "CO Chemisorption and Dissociation at High Coverages during CO Hydrogenation on Ru Catalysts." B.T Loveless, C. Buda, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 135, 6107 (2013)
• "Mechanistic Insights into Ring-Opening and Decarboxylation of 2-Pyrones in Liquid Water and Tetrahydrofuran." M. Chia, M.A. Haider, G. Pollock III, G.A. Kraus, M. Neurock and J.A. Dumesic. J. Am. Chem. Soc. 135, 5699 (2013)
• "Electrocatalysis: A direct alcohol fuel cell and surface science perspective." B. Braunchweig, D.D Hibbitts, M. Neurock and A. Wieckowski. Catal. Today 202, 197 (2013)
• "Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts." D.D. Hibbitts and M. Neurock. J. Catal. 299, 261 (2013)
• "Catalytic consequences of open and closed grafted Al(III)-calix[4]arene complexes for hydride and oxo transfer reactions." P. Nandi, W. Tang, A. Okrut,  X. Kong, S.J. Hwang, M. Neurock and A. Katz. Proc. Natl. Acad. Sci. 110, 2484 (2013)
• "Sulfur as a selective `soft' oxidant for catalytic methane conversion probed by experiment and theory." Q. Zhu, S.L. Wegener, C. Xie, O. Uche, M. Neurock and T.J. Marks. Nat. Chem. 5, 104 (2013)
• "Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon." D.M. Anjos, A.I. Kolesnikov, Z. Wu, Y. Cai, M. Neurock, G.M. Brown and S.H. Overbury. Carbon 52, 150 (2013)
• "Mechanistic insights into the partial oxidation of acetic acid by O₂ at the dual perimeter sites of a Au/TiO₂ catalyst." I.X. Green, W. Tang, M. Neurock and J.T. Yates. Faraday Discuss. 162, 247 (2013)

2012

• "A first principles analysis of the hydrogenation of C1-C4 aldehydes and ketones over Ru(0001)." N.K. Sinha and M. Neurock. J. Catal. 295, 31 (2012)
• "Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co₃O₄) Nanoparticles: The Effect of Particle Size on Activity and Selectivity." E. C. Tyo, C. Yin, M. Di Vece, Q. Qian, G. Kwon, S. Lee, B. Lee, J. E. DeBartolo, S. Seifert, R. E. Winans, R. Si, B. Ricks, S. Goergen, M. Rutter, B. Zugic, M. Flytzani-Stephanopoulos, Z. W. Wang, R. E. Palmer, M. Neurock, and S. Vajda. ACS Catal. 2, 2409 (2012)
• "Localized Partial Oxidation of Acetic Acid at the Dual Perimeter Sites of the Au/TiO₂ Catalyst-Formation of Gold Ketenylidene." I. X. Green, W. Tang, M. Neurock and J.T. Yates, Jr. J. Am. Chem. Soc. 134, 13569 (2012)
• "Inhibition at Perimeter Sites of Au/TiO₂ Oxidation Catalyst by Reactant Oxygen." I. X. Green, W. Tang, M. McEntee, M. Neurock and J. T. Yates, Jr. J. Am. Chem. Soc. 134, 12717 (2012)
• "Solvent effects in the hydrogenation of 2-butanone." B. S. Akpa, C. D'Agostino, L. F. Gladden, K. Hindle, H. Manyar, J. McGregor, R. Li, M. Neurock, N. Sinha, E. H. Stitt, D. Weber, J. A. Zeitler and D. W. Rooney. J. Catal. 289, 30 (2012)
• "Mechanistic Insights on the Hydrogenation of alpha,beta-Unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts." M. S. Ide, B. Hao, M. Neurock and R. J. Davis. ACS Catal. 2, 671 (2012)

2011

• "Structure of the Au/Pd(100) Alloy Surface." M. Garvey, J. A. Boscoboinik, L. Burkholder, J. Walker, C. Plaisance, M. Neurock and W. T. Tysoe. J. Phys. Chem. C 116, 4692 (2012)
• "Formation of C-C and C-O Bonds and Oxygen Removal in Reactions of Alkanediols, Alkanols, and Alkanals on Copper Catalysts." M.E. Sad, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 133, 20384 (2011)
• "Electric Charge of Single Au Atoms Adsorbed on TiO₂(110) and Associated Band Bending." Z. Zhang, W. Tang, M. Neurock and J.T. Yates. J. Phys. Chem. C 115, 23848 (2011)
• "Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH₄-O₂ Catalysis on Supported Pt Clusters." Y. Chin, C. Buda, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 133, 15958 (2011)
• "Selectivity of chemisorbed oxygen in C-H bond activation and CO oxidation and kinetic consequences for CH₄-O₂ catalysis on Pt and Rh clusters." Y. Chin, C. Buda, M. Neurock and E. Iglesia. J. Catal. 283, 10 (2011)
• "Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium-Rhenium Catalysts." M. Chia, Y.J. Pagan-Torres, D. Hibbitts, Q. Tan, H.N. Pham, A.K. Datye, M. Neurock, R.J. Davis and J.A. Dumesic. J. Am. Chem. Soc. 133, 12675 (2011)
• "Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO₂ Catalyst." I.X. Green, W. Tang, M. Neurock and J.T. Yates. Science 333, 736 (2011)
• "Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters." A.D. Allian, K. Takanabe, K.L. Fujdala, X. Hao, T.J. Truex, J. Cai, C. Buda, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 133, 4498 (2011)
• "Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether." R.T. Carr, M. Neurock and E. Iglesia. J. Catal. 278, 78 (2011)
• "A First-Principles Model for Hydrogen Uptake Promoted by Sulfur on Ni(111)." C.D. Taylor, M. Neurock and J.R. Scully. J. Electrochem. Soc. 158, F36 (2011)
• "Low-Temperature Catalytic H₂ Oxidation over Au Nanoparticle/TiO₂ Dual Perimeter Sites." I.X. Green, W. Tang, M. Neurock and J.T. Yates. Angew. Chem.-Int. Edit. 50, 10186 (2011)

2010

• "Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis." B.N. Zope, D.D. Hibbitts, M. Neurock and R.J. Davis. Science 330, 74 (2010)
• "Reactivity Theory of Transition-Metal Surfaces: A Bronsted-Evans-Polanyi Linear Activation Energy-Free-Energy Analysis." R.A. van Santen, M. Neurock and S.G. Shetty. Chem. Rev. 110, 2005 (2010)
• "Engineering Molecular Transformations for Sustainable Energy Conversion." M. Neurock. Ind. Eng. Chem. Res. 49, 10183 (2010)
• "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions." D.H. Mei, J.C. Du and M. Neurock. Ind. Eng. Chem. Res. 49, 10364 (2010)
• "Synthesis and Photophysical Properties of Stilbeneoctasilsesquioxanes. Emission Behavior Coupled with Theoretical Modeling Studies Suggest a 3-D Excited State Involving the Silica Core." R.M. Laine, S. Sulaiman, C. Brick, M. Roll, R. Tamaki, M.Z. Asuncion, M. Neurock, J.S. Filhol, C.Y. Lee, J. Zhang, T. Goodson, M. Ronchi, M. Pizzotti, S.C. Rand and Y. Li. J. Am. Chem. Soc. 132, 3708 (2010)
• "Pt Promotion and Spill-over Processes During Deposition and Desorption of upd-H_ad and OH_ad on Pt_xRu_1-X/Ru(0001) Surface Alloys." H.E. Hoster, M.J. Janik, M. Neurock and R.J. Behm. Physical Chemistry Chemical Physics 12, 10388 (2010)
• "Ir Spectroscopic Measurement of Diffusion Kinetics of Chemisorbed Pyridine through TiO₂ Particles." I.X. Green, C. Buda, Z. Zhang, M. Neurock and J.T. Yates. J. Phys. Chem. C 114, 16649 (2010)
• "Kinetic Parameters for the Elementary Steps in the Palladium-Catalyzed Synthesis of Vinyl Acetate." F. Calaza, D. Stacchiola, M. Neurock and W.T. Tysoe. Catalysis Letters 138, 135 (2010)
• "Coverage Effects on the Palladium-Catalyzed Synthesis of Vinyl Acetate: Comparison between Theory and Experiment." F. Calaza, D. Stacchiola, M. Neurock and W.T. Tysoe. J. Am. Chem. Soc. 132, 2202 (2010)

2009

• Modeling Electrocatalytic Reaction Systems from First Principles. S.A. Wasileski, C.D. Taylor and M. Neurock, in Device and Materials Modeling in Pem Fuel Cells, edited by S.J. Paddison and K.S. Promislow (Springer-Verlag Berlin: Berlin, 2009); Vol. 113, pp. 551
• First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis. M.J. Janik, S.A. Wasileski, C.D. Taylor, and M. Neurock, in Fuel Cell Catalysis: A Surface Science Approach, edited by M.T.M. Koper (John Wiley & Sons, Inc.: Hoboken, NJ, 2009); pp. 93
• Theory-Aided Catalyst Design. M. Neurock, in Design of Heterogeneous Catalysts: New Approaches Based on Synthesis, Characterization and Modeling, edited by U.S. Ozkan (Wiley VCH Verlag GmbH & Co: Weinheim, 2009); pp. 231
• "Direct Spectroscopic Observation of the Role of Humidity in Surface Diffusion through an Ionic Adsorbent Powder. The Behavior of Adsorbed Pyridine on Nanocrystalline Mgo." X.Y. Wang, S. Kirn, C. Buda, M. Neurock, O.B. Koper and J.T. Yates. J. Phys. Chem. C 113, 2228 (2009)
• "Controlling Transistor Threshold Voltages Using Molecular Dipoles." S. Vasudevan, N. Kapur, T. He, M. Neurock, J.M. Tour and A.W. Ghosh. J. Appl. Phys. 105, 4 (2009)
• "Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles-Based Kinetic Monte Carlo Simulations." D.H. Mei, M. Neurock and C.M. Smith. J. Catal. 268, 181 (2009)
• "Reactions of Vinyl Groups on a Model Chromia Surface: Vinyl Chloride on Stoichiometric alpha-Cr₂O₃ (10(-1)2)." M.A. McKee, Q. Ma, D.R. Mullins, M. Neurock and D.F. Cox. Surf. Sci. 603, 265 (2009)
• "Structure and Decomposition Pathways of Vinyl Acetate on Clean and Oxygen-Covered Pd(100)." Z.J. Li, F. Calaza, C. Plaisance, M. Neurock and W.T. Tysoe. J. Phys. Chem. C 113, 971 (2009)
• "Ir Spectroscopic Measurement of Diffusion Kinetics of Chemisorbed Pyridine through Nanocrystalline Mgo Particles. The Involvement of Surface Defect Sites in Slow Diffusion." S. Kim, X.Y. Wang, C. Buda, M. Neurock, O.B. Koper and J.T. Yates. J. Phys. Chem. C 113, 2219 (2009)
• "First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)." M.J. Janik, C.D. Taylor and M. Neurock. J. Electrochem. Soc. 156, B126 (2009)
• "Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates." M.J. Janik, J. Macht, E. Iglesia and M. Neurock. J. Phys. Chem. C 113, 1872 (2009)
• "Angular-Dependent Embedded Atom Method Potential for Atomistic Simulations of Metal-Covalent Systems." A.M. Dongare, M. Neurock and L.V. Zhigilei. Phys. Rev. B 80, 13 (2009)

2008

• "Modeling Electrostatic and Quantum Detection of Molecules." S. Vasudevan, K. Walczak, N. Kapur, M. Neurock and A.W. Ghosh. IEEE Sens. J. 8, 857 (2008)
• "First-Principles Investigation of the Fundamental Corrosion Properties of a Model Cu-38 Nanoparticle and the (111), (113) Surfaces." C.D. Taylor, M. Neurock and J.R. Scully. J. Electrochem. Soc. 155, C407 (2008)
• "A First Principles Comparison of the Mechanism and Site Requirements for the Electrocatalytic Oxidation of Methanol and Formic Acid over Pt." M. Neurock, M. Janik and A. Wieckowski. Faraday Discuss. 140, 363 (2008)
• "Preface to the John P. O'connell Festschrift." P.M. Mathias, R. Gani and M. Neurock. Ind. Eng. Chem. Res. 47, 4971 (2008)
• "Mechanistic Consequences of Composition in Acid Catalysis by Polyoxometalate Keggin Clusters." J. Macht, M.J. Janik, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 130, 10369 (2008)
• "Effect of Hydrocarbon Chain Length and Cyclization on the Adsorption Strength of Unsaturated Hydrocarbons on Pt/3d Bimetallic Surfaces." A.M. Goda, M. Neurock, M.A. Barteau and J.G. Chen. Surf. Sci. 602, 2513 (2008)
• "Atomic Assembly of Cu/Ta Multilayers: Surface Roughness, Grain Structure, Misfit Dislocations, and Amorphization." M.F. Francis, M.N. Neurock, X.W. Zhou, J.J. Quan, H.N.G. Wadley and E.B. Webb. J. Appl. Phys. 104, 12 (2008)
• "Monte Carlo and Density Functional Theory Analysis of the Distribution of Gold and Palladium Atoms on Au/Pd(111) Alloys." J.A. Boscoboinik, C. Plaisance, M. Neurock and W.T. Tysoe. Phys. Rev. B 77, 6 (2008)

2007

• "Influence of Oxygen on the Interfacial Stability of Cu on Co(0001) Thin Films." H.M. Wen, M. Neurock and H.N.G. Wadley. Phys. Rev. B 75, 17 (2007)
• "Theory of Surface Chemical Reactivity." R.A. van Santen and M. Neurock. Russ. J. Phys. Chem. B 1, 261 (2007)
• "A First-Principles Analysis of the Chemisorption of Hydroxide on Copper under Electrochemical Conditions: A Probe of the Electronic Interactions That Control Chemisorption at the Electrochemical Interface." C.D. Taylor, R.G. Kelly and M. Neurock. J. Electroanal. Chem. 607, 167 (2007)
• "First-Principles Prediction of Equilibrium Potentials for Water Activation by a Series of Metals." C.D. Taylor, R.G. Kelly and M. Neurock. J. Electrochem. Soc. 154, F217 (2007)
• "Ab Initio Simulations of the Electrochemical Activation of Water." C.D. Taylor, M.J. Janik, M. Neurock and R.G. Kelly. Mol. Simul. 33, 429 (2007)
• "Theoretical Analysis of the Nature of Hydrogen at the Electrochemical Interface between Water and a Ni(111) Single-Crystal Electrode." C. Taylor, R.G. Kelly and M. Neurock. J. Electrochem. Soc. 154, F55 (2007)
• "An Ab Initio Analysis of Adsorption and Diffusion of Silver Atoms on Partially Hydroxylated Alpha-Al₂O₃(0001) Surfaces." R. Meyer, J. Lockemeyer, R. YeateS, M. Lemanski, D. Reinalda and M. Neurock. Chem. Phys. Lett. 449, 155 (2007)
• "An Ab Initio Analysis of Adsorption and Diffusion of Silver Atoms on Alumina Surfaces." R. Meyer, Q.F. Ge, J. Lockemeyer, R. Yeates, M. Lemanski, D. Reinalda and M. Neurock. Surf. Sci. 601, 134 (2007)
• "Catalytic Consequences of Composition in Polyoxometalate Clusters with Keggin Structure." J. Macht, M.J. Janik, M. Neurock and E. Iglesia. Angew. Chem.-Int. Edit. 46, 7864 (2007)
• "Ab Initio Analysis of the Structural Properties of Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes." H.C. Li, C.Y. Lee, C. McCabe, A. Striolo and M. Neurock. J. Phys. Chem. A 111, 3577 (2007)
• "First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide." M.J. Janik, C.D. Taylor and M. Neurock. Top. Catal. 46, 306 (2007)
• "A First Principles Analysis of the Electro-Oxidation of Co over Pt(111)." M.J. Janik and M. Neurock. Electrochim. Acta 52, 5517 (2007)
• "Structural Requirements and Reaction Pathways in Dimethyl Ether Combustion Catalyzed by Supported Pt Clusters." A. Ishikawa, M. Neurock and E. Iglesia. J. Am. Chem. Soc. 129, 13201 (2007)

2006

• Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach. R.A. van Santen and M. Neurock (Wiley-VCH Verlag GmbH & Co: Weinheim, 2006)
• "First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure." C.D. Taylor, S.A. Wasileski, J.S. Filhol and M. Neurock. Phys. Rev. B 73, 16 (2006)
• "First-Principles Calculations of the Electrochemical Reactions of Water at an Immersed Ni(111)/H₂O Interface." C. Taylor, R.G. Kelly and M. Neurock. J. Electrochem. Soc. 153, E207 (2006)
• "Adsorption of Cyclohexadiene, Cyclohexene and Cyclohexane on Pt(111)." M. Saeys, M.F. Reyniers, M. Neurock and G.B. Marin. Surf. Sci. 600, 3121 (2006)
• "Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)." J. Rossmeisl, J.K. Norskov, C.D. Taylor, M.J. Janik and M. Neurock. J. Phys. Chem. B 110, 21833 (2006)
• "First-Principles-Based Kinetic Monte Carlo Simulation of the Selective Hydrogenation of Acetylene over Pd(111)." D. Mei, P.A. Sheth, M. Neurock and C.M. Smith. J. Catal. 242, 1 (2006)
• "A Quantum Chemical Study of Tertiary Carbenium Ions in Acid Catalyzed Hydrocarbon Conversions over Phosphotungstic Acid." M.J. Janik, R.J. Davis and M. Neurock. Catal. Today 116, 90 (2006)
• "A Density Functional Theory Study of the Alkylation of Isobutane with Butene over Phosphotungstic Acid." M.J. Janik, R.J. Davis and M. Neurock. J. Catal. 244, 65 (2006)
• "A Quantum Chemical Study of the Decomposition of Keggin-Structured Heteropolyacids." M.J. Janik, B.B. Bardin, R.J. Davis and M. Neurock. J. Phys. Chem. B 110, 4170 (2006)
• "Adsorption and Activation of Co over Flat and Stepped Co Surfaces: A First Principles Analysis." Q.F. Ge and M. Neurock. J. Phys. Chem. B 110, 15368 (2006)
• "Elucidation of the Electrochemical Activation of Water over Pd by First Principles." J.S. Filhol and M. Neurock. Angew. Chem.-Int. Edit. 45, 402 (2006)

2005

• "Location, Acid Strength, and Mobility of the Acidic Protons in Keggin 12-H₃PW₁₂O₄₀: A Combined Solid-State Nmr Spectroscopy and Dft Quantum Chemical Calculation Study." J. Yang, M.J. Janik, D. Ma, A.M. Zheng, M.J. Zhang, M. Neurock, R.J. Davis, C.H. Ye and F. Deng. J. Am. Chem. Soc. 127, 18274 (2005)
• "Theoretical Insights into the Structure and Reactivity of the Aqueous/Metal Interface." C.D. Taylor and M. Neurock. Curr. Opin. Solid State Mat. Sci. 9, 49 (2005)
• "Elucidation of the Reaction Mechanism for the Palladium-Catalyzed Synthesis of Vinyl Acetate." D. Stacchiola, F. Calaza, L. Burkholder, A.W. Schwabacher, M. Neurock and W.T. Tysoe. Angew. Chem.-Int. Edit. 44, 4572 (2005)
• "First-Principles Analysis of the Effects of Alloying Pd with Ag for the Catalytic Hydrogenation of Acetylene-Ethylene Mixtures." P.A. Sheth, M. Neurock and C.M. Smith. J. Phys. Chem. B 109, 12449 (2005)
• "First-Principles Based Kinetic Model for the Hydrogenation of Toluene." M. Saeys, M.F. Reyniers, J.W. Thybaut, M. Neurock and G.B. Marin. J. Catal. 236, 129 (2005)
• "Ab Initio Reaction Path Analysis of Benzene Hydrogenation to Cyclohexane on Pt(111)." M. Saeys, M.F. Reyniers, M. Neurock and G.B. Marin. J. Phys. Chem. B 109, 2064 (2005)
• "Screening by Kinetic Monte Carlo Simulation of Pt-Au(100) Surfaces for the Steady-State Decomposition of Nitric Oxide in Excess Dioxygen." L.D. Kieken, M. Neurock and D.H. Mei. J. Phys. Chem. B 109, 2234 (2005)
• "Anhydrous and Water-Assisted Proton Mobility in Phosphotungstic Acid." M.J. Janik, R.J. Davis and M. Neurock. J. Am. Chem. Soc. 127, 5238 (2005)
• "The Relationship between Adsorption and Solid Acidity of Heteropolyacids." M.J. Janik, R.J. Davis and M. Neurock. Catal. Today 105, 134 (2005)
• "Simulations of Tetra-Tethered Organic/Inorganic Nanocube-Polymer Assemblies." E.R. Chan, X. Zhang, C.Y. Lee, M. Neurock and S.C. Glotzer. Macromolecules 38, 6168 (2005)
• "Mechanisms of Methanol Decomposition on Platinum: A Combined Experimental and Ab Initio Approach." D. Cao, G.Q. Lu, A. Wieckowski, S.A. Wasileski and M. Neurock. J. Phys. Chem. B 109, 11622 (2005)
• "Ab Initio and Microcalorimetric Investigations of Alkene Adsorption on Phosphotungstic Acid." K.A. Campbell, M.J. Janik, R.J. Davis and M. Neurock. Langmuir 21, 4738 (2005)
• "Structure and Decomposition Pathways of Vinyl Acetate on Pd(111)." F. Calaza, D. Stacchiola, M. Neurock and W.T. Tysoe. Surf. Sci. 598, 263 (2005)

2004

• "Modified Charge Transfer-Embedded Atom Method Potential for Metal Metal Oxide Systems." X.W. Zhou, H.N.G. Wadley, J.S. Filhol and M.N. Neurock. Phys. Rev. B 69, 20 (2004)
• "Adsorption of CO₂ on Model Surfaces of Cesium Oxides Determined from First Principles." J.R. Tai, Q.F. Ge, R.J. Davis and M. Neurock. J. Phys. Chem. B 108, 16798 (2004)
• "Kinetic Models for Catalytic Reactions from First Principles: Benzene Hydrogenation." M. Saeys, J.W. Thybaut, M. Neurock and G.B. Marin. Mol. Phys. 102, 267 (2004)
• "From First Principles to Catalytic Performance: Tracking Molecular Transformations." M. Neurock, S.A. Wasileski and D. Mei. Chem. Eng. Sci. 59, 4703 (2004)
• "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Decomposition over Pt and Rh Surfaces under Lean-Burn Conditions." D.H. Mei, Q.F. Ge, M. Neurock, L. Kieken and J. Lerou. Mol. Phys. 102, 361 (2004)
• "Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials." C. McCabe, S.C. Glotzer, J. Kieffer, M. Neurock and P.T. Cummings. J. Comput. Theor. Nanosci. 1, 265 (2004)
• "A First Principles Analysis of the Location and Affinity of Protons in the Secondary Structure of Phosphotungstic Acid." M.J. Janik, R.J. Davis and M. Neurock. J. Phys. Chem. B 108, 12292 (2004)
• "Structure Dependence of No Adsorption and Dissociation on Platinum Surfaces." Q. Ge and M. Neurock. J. Am. Chem. Soc. 126, 1551 (2004)

2003

• "A First-Principles Analysis of Acetylene Hydrogenation over Pd(111)." P.A. Sheth, M. Neurock and C.M. Smith. J. Phys. Chem. B 107, 2009 (2003)
• "Density Functional Theory Analysis of Benzene (De)Hydrogenation on Pt(111): Addition and Removal of the First Two H-Atoms." M. Saeys, M.F. Reyniers, M. Neurock and G.B. Marin. J. Phys. Chem. B 107, 3844 (2003)
• "Perspectives on the First Principles Elucidation and the Design of Active Sites." M. Neurock. J. Catal. 216, 73 (2003)
• "Ethylene Hydrogenation over Bimetallic Pd/Au(111) Surfaces: Application of Quantum Chemical Results and Dynamic Monte Carlo Simulation." D.H. Mei, E.W. Hansen and M. Neurock. J. Phys. Chem. B 107, 798 (2003)
• "A Computational and Experimental Study of Anhydrous Phosphotungstic Acid and Its Interaction with Water Molecules." M.J. Janik, K.A. Campbell, B.B. Bardin, R.J. Davis and M. Neurock. Appl. Catal. A-Gen. 256, 51 (2003)
• "First-Principles Study of the Role of Solvent in the Dissociation of Water over a Pt-Ru Alloy." S.K. Desai and M. Neurock. Phys. Rev. B 68, 7 (2003)
• "A First Principles Analysis of CO Oxidation over Pt and Pt 66.7% Ru 33.3% (111) Surfaces." S. Desai and M. Neurock. Electrochim. Acta 48, 3759 (2003)

2002

• Applying Molecular and Materials Modeling. P.R. Westmoreland, P.A. Kollman, A.M. Chaka, P.T. Cummings, K. Morokuma, M. Neurock, E.B. Stechel, and P. Vashishta. (Kluwer Academic Publishers: The Netherlands, 2002)
• "Density Functional Study of the Adsorption of 1,4-Cyclohexadiene on Pt(111): Origin of the C-H Stretch Red Shift." M. Saeys, M.F. Reyniers, G.B. Marin and M. Neurock. Surf. Sci. 513, 315 (2002)
• "Density Functional Study of Benzene Adsorption on Pt(111)." M. Saeys, M.F. Reyniers, G.B. Marin and M. Neurock. J. Phys. Chem. B 106, 7489 (2002)
• "Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La₂O₃." M.S. Palmer, M. Neurock and M.M. Olken. J. Phys. Chem. B 106, 6543 (2002)
• "Periodic Density Functional Theory Study of Methane Activation over La₂O₃: Activity of O₂^-, O^-, O₂^2-, Oxygen Point Defect, and Sr²⁺-Doped Surface Sites." M.S. Palmer, M. Neurock and M.M. Olken. J. Am. Chem. Soc. 124, 8452 (2002)
• "A Density Functional Theory Analysis of the Reaction Pathways and Intermediates for Ethylene Dehydrogenation over Pd(111)." V. Pallassana, M. Neurock, V.S. Lusvardi, J.J. Lerou, D.D. Kragten and R.A. van Santen. J. Phys. Chem. B 106, 1656 (2002)
• "Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111), Re(0001), and Pdre Alloys." V. Pallassana and M. Neurock. J. Catal. 209, 289 (2002)
• "Effects of Alloying Pd and Au on the Hydrogenation of Ethylene: An Ab Initio-Based Dynamic Monte Carlo Study." M. Neurock and D.H. Mei. Top. Catal. 20, 5 (2002)
• "A First Principles Study of Carbon-Carbon Coupling over the {0001} Surfaces of Co and Ru." Q. Ge, M. Neurock, H.A. Wright and N. Srinivasan. J. Phys. Chem. B 106, 2826 (2002)
• "Correlation of Adsorption Energy with Surface Structure: Ethylene Adsorption on Pd Surfaces." Q. Ge and M. Neurock. Chem. Phys. Lett. 358, 377 (2002)
• "A Periodic Density Functional Theory Study of the Dehydrogenation of Methanol over Pt(111)." S.K. Desai, M. Neurock and K. Kourtakis. J. Phys. Chem. B 106, 2559 (2002)
• "Mechanisms for Chain Growth in Fischer-Tropsch Synthesis over Ru(0001)." I.M. Ciobica, G.J. Kramer, Q. Ge, M. Neurock and R.A. van Santen. J. Catal. 212, 136 (2002)

2001

• "Mechanisms, Models and Methods of Vapor Deposition." H.N.G. Wadley, A.X. Zhou, R.A. Johnson and M. Neurock. Prog. Mater. Sci. 46, 329 (2001)
• "A First-Principle Analysis of Ethylene Chemisorption on Copper Chloride Clusters." M. Neurock, X.Y. Zhang, M. Olken, M. Jones, D. Hickman, T. Calverley and R. Gulotty. J. Phys. Chem. B 105, 1562 (2001)
• "First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111)." E. Hansen and M. Neurock. J. Phys. Chem. B 105, 9218 (2001)
• "Co Adsorption on Pt-Ru Surface Alloys and on the Surface of Pt-Ru Bulk Alloy." Q. Ge, S. Desai, M. Neurock and K. Kourtakis. J. Phys. Chem. B 105, 9533 (2001)
• "A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(III)." S.K. Desai, V. Pallassana and M. Neurock. J. Phys. Chem. B 105, 9171 (2001)

2000

• "Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Nitric Oxide. Infrared Spectra of the Nlno Molecules in Solid Argon." S.P. Willson, L. Andrews and M. Neurock. J. Phys. Chem. A 104, 3446 (2000)
• "First Principles Analysis of Hydrogen Chemisorption on Pd-Re Alloyed Overlayers and Alloyed Surfaces." V. Pallassana, M. Neurock, L.B. Hansen and J.K. Norskov. J. Chem. Phys. 112, 5435 (2000)
• "Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic Pd-Ml/Re(0001), Pd-Ml/Ru(0001), Pd(111), and Pd-Ml/Au(111) Surfaces." V. Pallassana and M. Neurock. J. Catal. 191, 301 (2000)
• "First-Principles Periodic Density Functional Study of the Hydrogenation of Maleic Anhydride to Succinic Anhydride over Palladium(111)." V. Pallassana and M. Neurock. J. Phys. Chem. B 104, 9449 (2000)
• "A First Principles Analysis of C-H Bond Formation in Ethylene Hydrogenation." M. Neurock and R.A. van Santen. J. Phys. Chem. B 104, 11127 (2000)
• "The Importance of Transient States at Higher Coverages in Catalytic Reactions." M. Neurock, V. Pallassana and R.A. van Santen. J. Am. Chem. Soc. 122, 1150 (2000)
• "First-Principles-Based Monte Carlo Methodology Applied to O/Rh(100)." E.W. Hansen and M. Neurock. Surf. Sci. 464, 91 (2000)
• "First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd." E.W. Hansen and M. Neurock. J. Catal. 196, 241 (2000)
• "Ammonia Adsorption on Keggin-Type Heteropolyacid Catalysts Explored by Density Functional Quantum Chemistry Calculations." B.B. Bardin, R.J. Davis and M. Neurock. J. Phys. Chem. B 104, 3556 (2000)

1999

• "Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and Pd-Ml/Re(0001), Re-Ml/Pd(111) Pseudomorphic Overlayers." V. Pallassana, M. Neurock, L.B. Hansen, B. Hammer and J.K. Norskov. Phys. Rev. B 60, 6146 (1999)
• "Theoretical Density Functional Analysis of Maleic Anhydride Chemisorption on Pd(111), Re(0001), and Bimetallic Pd-Ml/Re(0001) and Pd-Ml//Mo(110) Pseudomorphic Overlayers." V. Pallassana, M. Neurock and G.W. Coulston. J. Phys. Chem. B 103, 8973 (1999)
• "Towards Understanding the Mechanism for the Selective Hydrogenation of Maleic Anhydride to Tetrahydrofuran over Palladium." V. Pallassana, M. Neurock and G. Coulston. Catal. Today 50, 589 (1999)
• "Theoretical Density Functional Study of the Hydrogenation of Maleic Acid over Pd and Re Surfaces." V. Pallassana and M. Neurock. Chem. Eng. Sci. 54, 3423 (1999)
• "Preface: Advances and Applications of Quantum Chemistry and Molecular Simulation to Heterogeneous Catalysis." M. Neurock and R.A. van Santen. Catal. Today 50, 445 (1999)
• "First-Principles Analysis of the Hydrogenation of Carbon Monoxide over Palladium." M. Neurock. Top. Catal. 9, 135 (1999)
• "A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by Palladium Acetate." D.D. Kragten, R.A. van Santen, M. Neurock and J.J. Lerou. J. Phys. Chem. A 103, 2756 (1999)
• "Modeling Surface Kinetics with First-Principles-Based Molecular Simulation." E.W. Hansen and M. Neurock. Chem. Eng. Sci. 54, 3411 (1999)
• "Predicting Lateral Surface Interactions through Density Functional Theory: Application to Oxygen on Rh(100)." E. Hansen and M. Neurock. Surf. Sci. 441, 410 (1999)

1998

• "Reactivity of Diatomic Molecules on Cu(100)." M.A. van Daelen, M. Neurock and R.A. van Santen. Surf. Sci. 417, 247 (1998)
• "First-Principles-Based Molecular Simulation of Heterogeneous Catalytic Surface Chemistry." M. Neurock and E.W. Hansen. Comput. Chem. Eng. 22, S1045 (1998)
• "Acidity of Keggin-Type Heteropolycompounds Evaluated by Catalytic Probe Reactions, Sorption Microcalorimetry, and Density Functional Quantum Chemical Calculations." B.B. Bardin, S.V. Bordawekar, M. Neurock and R.J. Davis. J. Phys. Chem. B 102, 10817 (1998)
• "Reactions of Laser-Ablated Co and Ni Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Dft Calculations of Metal Nitride Molecular Species and Complexes." L. Andrews, A. Citra, G.V. Chertihin, W.D. Bare and M. Neurock. J. Phys. Chem. A 102, 2561 (1998)

1997

• "Experimental and Theoretical Evidence for the Formation of Several Uranium Hydride Molecules." P.F. Souter, G.P. Kushto, L. Andrews and M. Neurock. J. Am. Chem. Soc. 119, 1682 (1997)
• "Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices." P.F. Souter, G.P. Kushto, L. Andrews and M. Neurock. J. Phys. Chem. A 101, 1287 (1997)
• "Reaction Coordinate Analyses of Transition Metal Catalyzed C-H and C-S Activation Steps." M. Neurock. Appl. Catal. A-Gen. 160, 169 (1997)
• Catalytic Surface Reaction Pathways and Energetics from First Principles. M. Neurock, in Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis, edited by G.F. Froment and K.C. Waught (Elsevier Science Publ B V: Amsterdam, 1997); Vol. 109, pp. 3
• "A Matrix Isolation Ft-Ir and Quasirelativistic Density Functional Theory Investigation of the Reaction Products of Laser-Ablated Uranium Atoms with No, No2 and N2o." G.P. Kushto, P.F. Souter, L. Andrews and M. Neurock. J. Chem. Phys. 106, 5894 (1997)
• "Reactions of Laser-Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides Nio, Onio, Ni2o2, and Ni2o3, Superoxide Nioo, Peroxide Ni(O-2), and Higher Complexes in Solid Argon." A. Citra, G.V. Chertihin, L. Andrews and M. Neurock. J. Phys. Chem. A 101, 3109 (1997)

1996

• "First Principle Analysis of the Catalytic Reaction Pathways in the Synthesis of Vinyl Acetate." M. Neurock, W.D. Provine, D.A. Dixon, G.W. Coulston, J.J. Lerou and R.A. vanSanten. Chem. Eng. Sci. 51, 1691 (1996)
• "Theoretical Insights on the Mechanism of Alkene Epoxidation by H2o2 with Titanium Silicalite." M. Neurock and L.E. Manzer. Chem. Commun. 1133 (1996)
• "Laser-Evaporated Aluminum Atom Reactions with Halogen Molecules. Infrared Spectra of Alx(N) (X=F, Cl, Br, I; N=1-3) in Solid Argon." P. Hassanzadeh, A. Citra, L. Andrews and M. Neurock. J. Phys. Chem. 100, 7317 (1996)
• "Reactions of Laser-Ablated Iron Atoms with Oxygen Molecules in Condensing Argon. Infrared Spectra and Density Functional Calculations of Iron Oxide Product Molecules." G.V. Chertihin, W. Saffel, J.T. Yustein, L. Andrews, M. Neurock, A. Ricca and C.W. Bauschlicher. J. Phys. Chem. 100, 5261 (1996)
• "Reactions of Laser-Ablated Iron Atoms with Nitrogen Atoms and Molecules. Matrix Infrared Spectra and Density Functional Calculations of Novel Iron Nitride Molecules." G.V. Chertihin, L. Andrews and M. Neurock. J. Phys. Chem. 100, 14609 (1996)
• "Formation, Spectroscopy, Photochemistry, and Quantum Chemistry of the (S-2)(O-2) Complex in Solid Argon." G.D. Brabson, A. Citra, L. Andrews, R.D. Davy and M. Neurock. J. Am. Chem. Soc. 118, 5469 (1996)
• "Reactions of Nitric Oxide with Sulfur Species. Infrared Spectra and Density Functional Theory Calculations for Sno, Sno+, Ssno, and Snno in Solid Argon." L. Andrews, P. Hassanzadeh, G.D. Brabson, A. Citra and M. Neurock. J. Phys. Chem. 100, 8273 (1996)
• "Reactions of Laser-Ablated Iron Atoms with N2o, No, and O-2 in Condensing Nitrogen. Infrared Spectra and Density Functional Calculations of Ternary Iron Nitride Oxide Molecules." L. Andrews, G.V. Chertihin, A. Citra and M. Neurock. J. Phys. Chem. 100, 11235 (1996)

1995

• "Concepts in Theoretical Heterogeneous Catalytic Reactivity." R.A. Vansanten and M. Neurock. Catal. Rev.-Sci. Eng. 37, 557 (1995)

1994

• "Comparison of Mimd and Simd Strategies for Monte-Carlo Modeling of Kinetically Coupled Reactions." S.M. Stark, M. Neurock and M.T. Klein. Comput. Chem. Eng. 19, 719 (1995)
• "Representation of the Molecular-Structure of Petroleum Resid through Characterization and Monte-Carlo Modeling." D.M. Trauth, S.M. Stark, T.F. Petti, M. Neurock and M.T. Klein. Energy Fuels 8, 576 (1994)
• "Cpu Issues in the Representation of the Molecular-Structure of Petroleum Resid through Characterization, Reaction, and Monte-Carlo Modeling." T.F. Petti, D.M. Trauth, S.M. Stark, M. Neurock, M. Yasar and M.T. Klein. Energy Fuels 8, 570 (1994)
• "Atomic and Molecular-Oxygen as Chemical Precursors in the Oxidation of Ammonia by Copper." M. Neurock, R.A. Vansanten, W. Biemolt and A.P.J. Jansen. J. Am. Chem. Soc. 116, 6860 (1994)
• "Theory of Carbon-Sulfur Bond Activation by Small Metal Sulfide Particles." M. Neurock and R.A. Vansanten. J. Am. Chem. Soc. 116, 4427 (1994)
• "Molecular Representation of Complex Hydrocarbon Feedstocks through Efficient Characterization and Stochastic Algorithms." M. Neurock, A. Nigam, D. Trauth and M.T. Klein. Chem. Eng. Sci. 49, 4153 (1994)
• "Hydrogenation of Polynuclear Aromatic-Hydrocarbons .2. Quantitative Structure-Reactivity Correlations." S.C. Korre, M. Neurock, M.T. Klein and R.J. Quann. Chem. Eng. Sci. 49, 4191 (1994)

1993

• "Strategies for Modeling Kinetic Interactions in Complex-Mixtures - Monte-Carlo Algorithms for Mimd Parallel Architectures." S.M. Stark, M. Neurock and M.T. Klein. Chem. Eng. Sci. 48, 4081 (1993)
• "Linear Free Energy Relationships in Kinetic Analyses: Applications of Quantum Chemistry." M. Neurock and M.T. Klein. Polycyclic Aromatic Compounds 3, 231 (1993)
• When You Cant Measure Model." M. Neurock and M.T. Klein. Chemtech 23, 26 (1993)
• "Reaction Pathway Analysis - Global Molecular and Mechanistic Perspectives." M.T. Klein, M. Neurock, L. Broadbelt and H.C. Foley. Acs Symposium Series 517, 290 (1993)
• "The Oxidation of Ammonia by Copper." W. Biemolt, A.P.J. Jansen, M. Neurock, G. Vandekerkhof and R.A. Vansanten. Surf. Sci. 287, 183 (1993)

1992

• "Asphaltene and Resid Pyrolysis: Effect of Reaction Environment." D.M. Trauth, M. Yasar, M. Neurock, A. Nigam, M.T. Klein and S.G. Kukes. Fuel Science and Technology International 10, 1161 (1992)

1990

• "Monte-Carlo Simulation of Complex-Reaction Systems - Molecular-Structure and Reactivity in Modeling Heavy Oils." M. Neurock, C. Libanati, A. Nigam and M.T. Klein. Chem. Eng. Sci. 45, 2083 (1990)