Matthew Neurock, Ph.D. - Publications

Affiliations: 
1995-2014 Chemical Engineering University of Virginia, Charlottesville, VA 
 2014- Chemical Engineering and Materials Science University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
catalysis
Website:
http://www.cems.umn.edu/people/faculty/matthew-neurock

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

Year Citation  Score
2019 Wang Y, Udyavara S, Neurock M, Frisbie CD. Field Effect Modulation of Electrocatalytic Hydrogen Evolution at Back-Gated Two-Dimensional MoS Electrodes. Nano Letters. PMID 31434483 DOI: 10.1021/acs.nanolett.9b02079  0.52
2019 Mellmer MA, Sanpitakseree C, Demir B, Ma K, Elliott WA, Bai P, Johnson RL, Walker TW, Shanks BH, Rioux RM, Neurock M, Dumesic JA. Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents. Nature Communications. 10: 1132. PMID 30850608 DOI: 10.1038/s41467-019-09090-4  0.48
2019 Peters BK, Rodriguez KX, Reisberg SH, Beil SB, Hickey DP, Kawamata Y, Collins M, Starr J, Chen L, Udyavara S, Klunder K, Gorey TJ, Anderson SL, Neurock M, Minteer SD, et al. Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry. Science (New York, N.Y.). 363: 838-845. PMID 30792297 DOI: 10.1126/science.aav5606  0.52
2017 Niemantsverdriet H, van Helden P, Hensen E, Lennon D, Holt K, Hutchings G, Bowker M, Catlow R, Shozi M, Jewell L, Claeys M, Hayward J, Coville N, Fischer N, Roldan A, ... ... Neurock M, et al. Catalysis for Fuels: general discussion. Faraday Discussions. PMID 28429020 DOI: 10.1039/c7fd90010d  0.92
2017 Jewell L, Hutchings G, Bowker M, Hensen E, Claeys M, Hayward J, Fischer N, McCord S, van Steen E, Tucker C, Neurock M, Schulz H, Olsbye U, Ma D, Collier P, et al. Hydrocarbon conversion in the production of synthetic fuels: general discussion. Faraday Discussions. PMID 28426041 DOI: 10.1039/c7fd90012k  0.92
2017 Holt K, Jewell L, Niemantsverdriet H, Macheli L, Shozi M, Hutchings G, Wezendonk T, Bowker M, Catlow R, Adam S, Kooyman PJ, Hensen E, Hayward J, Coville N, Weststrate KJ, ... ... Neurock M, et al. Designing new catalysts for synthetic fuels: general discussion. Faraday Discussions. PMID 28422221 DOI: 10.1039/c7fd90011b  0.92
2017 Hutchings G, Bowker M, Catlow R, Nyathi T, Abdullah I, Claeys M, Coville N, Roldan A, van Helden P, Fischer N, van Steen E, Jewell L, Mokoloko L, Bahnemann D, Neurock M, et al. Novel photocatalysts: general discussion. Faraday Discussions. PMID 28421222 DOI: 10.1039/c7fd90013a  0.92
2017 Neurock M, Tao Z, Chemburkar A, Hibbitts DD, Iglesia E. Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu. Faraday Discussions. PMID 28332665 DOI: 10.1039/c6fd00226a  1
2017 Dybeck EC, Plaisance CP, Neurock M. Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions. Journal of Chemical Theory and Computation. PMID 28195719 DOI: 10.1021/acs.jctc.6b00859  0.6
2016 Wang J, McEntee M, Tang W, Neurock M, Baddorf AP, Maksymovych P, Yates JT. The Formation, Migration and Reactivity of Au-CO Complexes on Gold-Surfaces. Journal of the American Chemical Society. PMID 26754257 DOI: 10.1021/jacs.5b09052  1
2016 Hibbitts D, Dybeck E, Lawlor T, Neurock M, Iglesia E. Preferential activation of CO near hydrocarbon chains during Fischer-Tropsch synthesis on Ru Journal of Catalysis. 337: 91-101. DOI: 10.1016/j.jcat.2016.01.010  1
2015 Achtyl JL, Unocic RR, Xu L, Cai Y, Raju M, Zhang W, Sacci RL, Vlassiouk IV, Fulvio PF, Ganesh P, Wesolowski DJ, Dai S, van Duin AC, Neurock M, Geiger FM. Aqueous proton transfer across single-layer graphene. Nature Communications. 6: 6539. PMID 25781149 DOI: 10.1038/ncomms7539  1
2015 McEntee M, Stevanovic A, Tang W, Neurock M, Yates JT. 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. Journal of the American Chemical Society. 137: 1972-82. PMID 25610956 DOI: 10.1021/ja511982n  1
2015 McEntee M, Tang W, Neurock M, Yates JT. 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 Acs Catalysis. 5: 744-753. DOI: 10.1021/cs5014255  0.64
2015 Zhou H, Uysal A, Anjos DM, Cai Y, Overbury SH, Neurock M, McDonough JK, Gogotsi Y, Fenter P. Understanding Defect-Stabilized Noncovalent Functionalization of Graphene Advanced Materials Interfaces. 2. DOI: 10.1002/admi.201500277  1
2014 McEntee M, Tang W, Neurock M, Yates JT. Selective catalytic oxidative-dehydrogenation of carboxylic acids-acrylate and crotonate formation at the Au/TiO2 interface. Journal of the American Chemical Society. 136: 5116-20. PMID 24597473 DOI: 10.1021/ja500928h  1
2014 Green IX, Tang W, Neurock M, Yates JT. Insights into catalytic oxidation at the Au/TiO(2) dual perimeter sites. Accounts of Chemical Research. 47: 805-15. PMID 24372536 DOI: 10.1021/ar400196f  1
2014 Cai Y, Neurock M. First-principles analysis of potential-dependent proton coupled electron transfer between polypyridyl-ruthenium complexes and oxygen-modified graphene electrodes Journal of Physical Chemistry C. 118: 12097-12105. DOI: 10.1021/jp5012507  1
2014 Hibbitts D, Tan Q, Neurock M. Acid strength and bifunctional catalytic behavior of alloys comprised of noble metals and oxophilic metal promoters Journal of Catalysis. 315: 48-58. DOI: 10.1016/j.jcat.2014.03.016  1
2014 Calaza F, Mahapatra M, Neurock M, Tysoe WT. Disentangling ensemble, electronic and coverage effects on alloy catalysts: Vinyl acetate synthesis on Au/Pd(1 1 1) Journal of Catalysis. 312: 37-45. DOI: 10.1016/j.jcat.2014.01.003  1
2014 Dybeck E, Neurock M. First-principles based kinetic Monte Carlo simulation of catalytic systems over metal particles Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 1: 234-246.  0.64
2014 Hibbitts D, Lawlor T, Dybeck E, Neurock M, Iglesia E. C-C bond formation during fischer-tropsch synthesis on Ru and Co catalysts Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 2: 732.  1
2013 Hibbitts DD, Loveless BT, Neurock M, Iglesia E. Mechanistic role of water on the rate and selectivity of Fischer-Tropsch synthesis on ruthenium catalysts. Angewandte Chemie (International Ed. in English). 52: 12273-8. PMID 24123803 DOI: 10.1002/anie.201304610  1
2013 Chin YH, Buda C, Neurock M, Iglesia E. Consequences of metal-oxide interconversion for C-H bond activation during CH4 reactions on Pd catalysts. Journal of the American Chemical Society. 135: 15425-42. PMID 24083571 DOI: 10.1021/ja405004m  1
2013 Green IX, Tang W, Neurock M, Yates JT. Mechanistic insights into the partial oxidation of acetic acid by O2 at the dual perimeter sites of a Au/TiO2 catalyst. Faraday Discussions. 162: 247-65. PMID 24015587  0.32
2013 Chia M, Haider MA, Pollock G, Kraus GA, Neurock M, Dumesic JA. Mechanistic insights into ring-opening and decarboxylation of 2-pyrones in liquid water and tetrahydrofuran. Journal of the American Chemical Society. 135: 5699-708. PMID 23517240 DOI: 10.1021/ja312075r  1
2013 Loveless BT, Buda C, Neurock M, Iglesia E. CO chemisorption and dissociation at high coverages during CO hydrogenation on Ru catalysts. Journal of the American Chemical Society. 135: 6107-21. PMID 23480097 DOI: 10.1021/ja311848e  1
2013 Nandi P, Tang W, Okrut A, Kong X, Hwang SJ, Neurock M, Katz A. Catalytic consequences of open and closed grafted Al(III)-calix[4]arene complexes for hydride and oxo transfer reactions. Proceedings of the National Academy of Sciences of the United States of America. 110: 2484-9. PMID 23359705 DOI: 10.1073/pnas.1211158110  1
2013 Zhu Q, Wegener SL, Xie C, Uche O, Neurock M, Marks TJ. Sulfur as a selective 'soft' oxidant for catalytic methane conversion probed by experiment and theory. Nature Chemistry. 5: 104-9. PMID 23344430 DOI: 10.1038/nchem.1527  1
2013 Green IX, Tang W, Neurock M, Yates JT. Mechanistic insights into the partial oxidation of acetic acid by O 2 at the dual perimeter sites of a Au/TiO2 catalyst Faraday Discussions. 162: 247-265. DOI: 10.1039/c3fd00002h  1
2013 Hibbitts DD, Neurock M. Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts Journal of Catalysis. 299: 261-271. DOI: 10.1016/j.jcat.2012.11.016  1
2013 Buntara T, Melián-Cabrera I, Tan Q, Fierro JLG, Neurock M, De Vries JG, Heeres HJ. Catalyst studies on the ring opening of tetrahydrofuran-dimethanol to 1,2,6-hexanetriol Catalysis Today. 210: 106-116. DOI: 10.1016/j.cattod.2013.04.012  1
2013 Braunchweig B, Hibbitts D, Neurock M, Wieckowski A. Electrocatalysis: A direct alcohol fuel cell and surface science perspective Catalysis Today. 202: 197-209. DOI: 10.1016/j.cattod.2012.08.013  1
2013 Anjos DM, Kolesnikov AI, Wu Z, Cai Y, Neurock M, Brown GM, Overbury SH. Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon Carbon. 52: 150-157. DOI: 10.1016/j.carbon.2012.09.016  1
2013 Green IX, McEntee M, Tang W, Neurock M, Yates JT. Direct formation of acetate from the partial oxidation of ethylene on a Au/TiO2 catalyst Topics in Catalysis. 56: 1512-1524. DOI: 10.1007/s11244-013-0154-7  1
2013 Neurock M, Tysoe WT. Mechanistic insights in the catalytic synthesis of vinyl acetate on palladium and gold/palladium alloy surfaces Topics in Catalysis. 56: 1314-1332. DOI: 10.1007/s11244-013-0153-8  1
2013 Calaza F, Li Z, Garvey M, Neurock M, Tysoe WT. Reactivity and selectivity in the Au/Pd(111) alloy-catalyzed vinyl acetate synthesis Catalysis Letters. 143: 756-762. DOI: 10.1007/s10562-013-1042-2  1
2013 Hibbitts DD, Loveless BT, Neurock M, Iglesia E. Impact of water on the mechanism of Fischer-Tropsch synthesis on Ru catalysts Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 891-892.  1
2012 Green IX, Tang W, Neurock M, Yates JT. Localized partial oxidation of acetic acid at the dual perimeter sites of the Au/TiO2 catalyst-formation of gold ketenylidene. Journal of the American Chemical Society. 134: 13569-72. PMID 22871091 DOI: 10.1021/ja305911e  1
2012 Green IX, Tang W, McEntee M, Neurock M, Yates JT. Inhibition at perimeter sites of Au/TiO2 oxidation catalyst by reactant oxygen. Journal of the American Chemical Society. 134: 12717-23. PMID 22738199 DOI: 10.1021/ja304426b  1
2012 Garvey M, Boscoboinik JA, Burkholder L, Walker J, Plaisance C, Neurock M, Tysoe WT. Structure of the Au/Pd(100) alloy surface Journal of Physical Chemistry C. 116: 4692-4697. DOI: 10.1021/jp2107445  1
2012 Tyo EC, Yin C, Di Vece M, Qian Q, Kwon G, Lee S, Lee B, Debartolo JE, Seifert S, Winans RE, Si R, Ricks B, Goergen S, Rutter M, Zugic B, ... ... Neurock M, et al. Oxidative dehydrogenation of cyclohexane on cobalt oxide (Co 3O 4) nanoparticles: The effect of particle size on activity and selectivity Acs Catalysis. 2: 2409-2423. DOI: 10.1021/cs300479a  1
2012 Ide MS, Hao B, Neurock M, Davis RJ. Mechanistic insights on the hydrogenation of α,β-unsaturated ketones and aldehydes to unsaturated alcohols over metal catalysts Acs Catalysis. 2: 671-683. DOI: 10.1021/cs200567z  1
2012 Sinha NK, Neurock M. A first principles analysis of the hydrogenation of C 1C 4 aldehydes and ketones over Ru(0 0 0 1) Journal of Catalysis. 295: 31-44. DOI: 10.1016/j.jcat.2012.07.018  1
2012 Akpa BS, D'Agostino C, Gladden LF, Hindle K, Manyar H, McGregor J, Li R, Neurock M, Sinha N, Stitt EH, Weber D, Zeitler JA, Rooney DW. Solvent effects in the hydrogenation of 2-butanone Journal of Catalysis. 289: 30-41. DOI: 10.1016/j.jcat.2012.01.011  1
2012 Qian Q, Neurock M, Vajda S, Flytzani-Stephanopoulos M. Mechanistic insights into the catalytic oxidative dehydrogenation of propane over CO3O4 surfaces Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings 0.44
2012 Hibbitts DD, Tan Q, Chia M, Dumesic JA, Neurock M. Hydrogenolysis of polyols and cyclic ethers on ReOx-promoted Pt and Rh catalysts Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings 1
2012 Shekhar M, Wang J, Lee WS, Akatay MC, Tang W, Neurock M, Delgass WN, Ribeiro FH. Water-gas shift catalysis over supported gold nanoparticles Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings 0.32
2012 Dumesic J, Neurock M, Chia M, Haider MA. Mechanistic insights into ring-opening and decarboxylation of 2-pyrones in liquid water and tetrahydrofuran solvents Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings 0.48
2011 Sad ME, Neurock M, Iglesia E. Formation of C-C and C-O bonds and oxygen removal in reactions of alkanediols, alkanols, and alkanals on copper catalysts. Journal of the American Chemical Society. 133: 20384-98. PMID 22023723 DOI: 10.1021/ja207551f  1
2011 Chin YH, Buda C, Neurock M, Iglesia E. Reactivity of chemisorbed oxygen atoms and their catalytic consequences during CH4-O2 catalysis on supported Pt clusters. Journal of the American Chemical Society. 133: 15958-78. PMID 21919447 DOI: 10.1021/ja202411v  1
2011 Green IX, Tang W, Neurock M, Yates JT. Spectroscopic observation of dual catalytic sites during oxidation of CO on a Au/TiO₂ catalyst. Science (New York, N.Y.). 333: 736-9. PMID 21817048 DOI: 10.1126/science.1207272  1
2011 Chia M, Pagán-Torres YJ, Hibbitts D, Tan Q, Pham HN, Datye AK, Neurock M, Davis RJ, Dumesic JA. Selective hydrogenolysis of polyols and cyclic ethers over bifunctional surface sites on rhodium-rhenium catalysts. Journal of the American Chemical Society. 133: 12675-89. PMID 21736345 DOI: 10.1021/ja2038358  1
2011 Green IX, Tang W, Neurock M, Yates JT. Low-temperature catalytic H2 oxidation over Au nanoparticle/TiO2 dual perimeter sites. Angewandte Chemie (International Ed. in English). 50: 10186-9. PMID 21630401 DOI: 10.1002/anie.201101612  1
2011 Allian AD, Takanabe K, Fujdala KL, Hao X, Truex TJ, Cai J, Buda C, Neurock M, Iglesia E. Chemisorption of CO and mechanism of CO oxidation on supported platinum nanoclusters. Journal of the American Chemical Society. 133: 4498-517. PMID 21366255 DOI: 10.1021/ja110073u  1
2011 Wieckowski A, Neurock M. Contrast and synergy between electrocatalysis and heterogeneous catalysis Advances in Physical Chemistry. 2011. DOI: 10.1155/2011/907129  1
2011 Taylor CD, Neurock M, Scully JR. A first-principles model for hydrogen uptake promoted by sulfur on Ni(111) Journal of the Electrochemical Society. 158: F36-F44. DOI: 10.1149/1.3536470  1
2011 Zhang Z, Tang W, Neurock M, Yates JT. Electric charge of single Au atoms adsorbed on TiO2(110) and associated band bending Journal of Physical Chemistry C. 115: 23848-23853. DOI: 10.1021/jp2067809  1
2011 Chin YH, Buda C, Neurock M, Iglesia E. Selectivity of chemisorbed oxygen in C-H bond activation and CO oxidation and kinetic consequences for CH4-O2 catalysis on Pt and Rh clusters Journal of Catalysis. 283: 10-24. DOI: 10.1016/j.jcat.2011.06.011  1
2011 Carr RT, Neurock M, Iglesia E. Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether Journal of Catalysis. 278: 78-93. DOI: 10.1016/j.jcat.2010.11.017  1
2011 Neurock M, Buda C, Chin YH, Iglesia E. Theoretical insights into the partial oxidation of methane over supported metal clusters Acs National Meeting Book of Abstracts 1
2011 Qian G, Neurock M, Vajda S, Pfefferle LD, Haller GL. Particle size effects on the selective dehydrogenation of cyclohexane over Pt particles 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Li F, Neurock M. First principle insights into the electrocatalytic oxidation of ethanol over Pt and PtMo surfaces 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Carr RT, Macht J, Neurock M, Iglesia E. Consequences of composition and acid strength for catalysis on solid acids 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Neurock M. Mechanisitc insights into the catalytic transformations of renewable intermediates Acs National Meeting Book of Abstracts 1
2011 Neurock M, Buda C, Qian Q, Chin C, Iglesia E, Vajda S. Theoretical insights into catalytic oxidation of methane and light hydrocarbons Acs National Meeting Book of Abstracts 1
2011 Green IX, Tang W, Neurock M, Yates JT. Observation of the active site in the catalytic oxidation of CO on Au/TiO2 Acs National Meeting Book of Abstracts 1
2011 Vajda S, Lee S, Di Vece M, Lee B, Seifert S, Winans RE, Ferguson GA, Curtiss LA, Greeley JP, Qian Q, Neurock M, Goergen S, Si R, Stephanopoulos M, Wang X, et al. Size-and composition optimized sub-nanometer and nm size catalysts for low-temperature jet-fuel activation Acs National Meeting Book of Abstracts 1
2010 Zope BN, Hibbitts DD, Neurock M, Davis RJ. Reactivity of the gold/water interface during selective oxidation catalysis. Science (New York, N.Y.). 330: 74-8. PMID 20929807 DOI: 10.1126/science.1195055  1
2010 Hoster HE, Janik MJ, Neurock M, Behm RJ. Pt promotion and spill-over processes during deposition and desorption of upd-H(ad) and OH(ad) on Pt(x)Ru(1-x)/Ru(0001) surface alloys. Physical Chemistry Chemical Physics : Pccp. 12: 10388-97. PMID 20596565 DOI: 10.1039/c003635h  1
2010 Laine RM, Sulaiman S, Brick C, Roll M, Tamaki R, Asuncion MZ, Neurock M, Filhol JS, Lee CY, Zhang J, Goodson T, Ronchi M, Pizzotti M, Rand SC, Li Y. Synthesis and photophysical properties of stilbeneoctasilsesquioxanes. Emission behavior coupled with theoretical modeling studies suggest a 3-D excited state involving the silica core. Journal of the American Chemical Society. 132: 3708-22. PMID 20187633 DOI: 10.1021/ja9087709  1
2010 Calaza F, Stacchiola D, Neurock M, Tysoe WT. Coverage effects on the palladium-catalyzed synthesis of vinyl acetate: comparison between theory and experiment. Journal of the American Chemical Society. 132: 2202-7. PMID 20121234 DOI: 10.1021/ja907061m  1
2010 van Santen RA, Neurock M, Shetty SG. Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis. Chemical Reviews. 110: 2005-48. PMID 20041655 DOI: 10.1021/cr9001808  1
2010 Green IX, Buda C, Zhang Z, Neurock M, Yates JT. IR spectroscopic measurement of diffusion kinetics of chemisorbed pyridine through TiO2 particles Journal of Physical Chemistry C. 114: 16649-16659. DOI: 10.1021/jp1061489  1
2010 Neurock M. Engineering molecular transformations for sustainable energy conversion Industrial and Engineering Chemistry Research. 49: 10183-10199. DOI: 10.1021/ie101300c  1
2010 Mei D, Du J, Neurock M. First-principles-based kinetic Monte Carlo simulation of nitric oxide reduction over platinum nanoparticles under lean-burn conditions Industrial and Engineering Chemistry Research. 49: 10364-10373. DOI: 10.1021/ie100999e  1
2010 Calaza F, Stacchiola D, Neurock M, Tysoe WT. Kinetic parameters for the elementary steps in the palladium-catalyzed synthesis of vinyl acetate Catalysis Letters. 138: 135-142. DOI: 10.1007/s10562-010-0386-0  1
2010 Hibbitts D, Neurock M. The influence of the metal and coadsorbates on the activation of C-H and O-H bonds over transition metal surfaces 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings 0.84
2010 Neurock M. Electrocatalysis from first principles Acs National Meeting Book of Abstracts 1
2009 Janik MJ, Taylor CD, Neurock M. First-principles analysis of the initial electroreduction steps of oxygen over Pt(111) Journal of the Electrochemical Society. 156: B126-B135. DOI: 10.1149/1.3008005  1
2009 Dongare AM, Neurock M, Zhigilei LV. Angular-dependent embedded atom method potential for atomistic simulations of metal-covalent systems Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.184106  1
2009 Vasudevan S, Kapur N, He T, Neurock M, Tour JM, Ghosh AW. Controlling transistor threshold voltages using molecular dipoles Journal of Applied Physics. 105. DOI: 10.1063/1.3091290  1
2009 Wang X, Kim S, Buda C, Neurock M, Koper OB, Yates JT. Direct spectroscopic observation of the role of humidity in surface diffusion through an ionic adsorbent powder. The behavior of adsorbed pyridine on nanocrystalline MgO Journal of Physical Chemistry C. 113: 2228-2234. DOI: 10.1021/jp808342t  1
2009 Kim S, Wang X, Buda C, Neurock M, Koper OB, Yates JT. IR spectroscopic measurement of diffusion kinetics of chemisorbed pyridine through nanocrystalline MgO particles. The involvement of surface defect sites in slow diffusion Journal of Physical Chemistry C. 113: 2219-2227. DOI: 10.1021/jp808340g  1
2009 Janik MJ, Macht J, Iglesia E, Neurock M. Correlating acid properties and catalytic function: a first-principles analysis of alcohol dehydration pathways on polyoxometalates Journal of Physical Chemistry C. 113: 1872-1885. DOI: 10.1021/jp8078748  1
2009 Li Z, Calaza F, Plaisance C, Neurock M, Tysoe WT. Structure and Decomposition pathways of vinyl acetate on clean and oxygen-covered Pd(100) Journal of Physical Chemistry C. 113: 971-978. DOI: 10.1021/jp806729c  1
2009 McKee MA, Ma Q, Mullins DR, Neurock M, Cox DF. Reactions of vinyl groups on a model chromia surface: Vinyl chloride on stoichiometric α-Cr2O3(1 0 over(1, ̄) 2) Surface Science. 603: 265-272. DOI: 10.1016/j.susc.2008.11.016  1
2009 Mei D, Neurock M, Smith CM. Hydrogenation of acetylene-ethylene mixtures over Pd and Pd-Ag alloys: First-principles-based kinetic Monte Carlo simulations Journal of Catalysis. 268: 181-195. DOI: 10.1016/j.jcat.2009.09.004  1
2009 Wasileski SA, Taylor CD, Neurock M. Modeling electrocatalytic reaction systems from first principles Topics in Applied Physics. 113: 551-574. DOI: 10.1007/978-0-387-78691-9_21  1
2009 Neurock M. Theory-Aided Catalyst Design Design of Heterogeneous Catalysts: New Approaches Based On Synthesis, Characterization and Modeling. 231-258. DOI: 10.1002/9783527625321.ch10  1
2009 Chin YH, Buda C, Iglesia E, Neurock M. Active site requirements and kinetic consequences of reactive oxygen atoms during CH4 reforming and combustion on Pt clusters Conference Proceedings - 2009 Aiche Annual Meeting, 09aiche 0.92
2009 Neurock M, Iglesia E, Chin C, Buda C. Insights into the mechanisms and kinetics that control methane conversion processes Acs National Meeting Book of Abstracts 1
2008 Neurock M, Janik M, Wieckowski A. A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt. Faraday Discussions. 140: 363-78; discussion 4. PMID 19213327 DOI: 10.1039/b804591g  1
2008 Macht J, Janik MJ, Neurock M, Iglesia E. Mechanistic consequences of composition in acid catalysis by polyoxometalate keggin clusters. Journal of the American Chemical Society. 130: 10369-79. PMID 18613662 DOI: 10.1021/ja803114r  1
2008 Taylor CD, Neurock M, Scully JR. First-principles investigation of the fundamental corrosion properties of a model Cu38 nanoparticle and the (111), (113) surfaces Journal of the Electrochemical Society. 155: C407-C414. DOI: 10.1149/1.2926598  1
2008 Vasudevan S, Walczak K, Kapur N, Neurock M, Ghosh AW. Modeling electrostatic and quantum detection of molecules Ieee Sensors Journal. 8: 857-862. DOI: 10.1109/JSEN.2008.923264  1
2008 Boscoboinik JA, Plaisance C, Neurock M, Tysoe WT. Monte Carlo and density functional theory analysis of the distribution of gold and palladium atoms on AuPd (111) alloys Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.045422  1
2008 Francis MF, Neurock MN, Zhou XW, Quan JJ, Wadley HNG, Webb EB. Atomic assembly of Cu/Ta multilayers: Surface roughness, grain structure, misfit dislocations, and amorphization Journal of Applied Physics. 104. DOI: 10.1063/1.2968240  1
2008 Mathias PM, Gani R, Neurock M. Preface to the John P. O'Connell festschrift Industrial and Engineering Chemistry Research. 47: 4971-4972. DOI: 10.1021/ie800916z  1
2008 Goda AM, Neurock M, Barteau MA, Chen JG. Effect of hydrocarbon chain length and cyclization on the adsorption strength of unsaturated hydrocarbons on Pt/3d bimetallic surfaces Surface Science. 602: 2513-2523. DOI: 10.1016/j.susc.2008.05.035  1
2008 Janik MJ, Wasileski SA, Taylor CD, Neurock M. First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis Fuel Cell Catalysis: a Surface Science Approach. 93-128. DOI: 10.1002/9780470463772.ch4  1
2008 Sinha NK, Neurock M. Selective hydrogenation of the oxygenates: The influence of the nature of the solvent Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings 1
2007 Ishikawa A, Neurock M, Iglesia E. Structural requirements and reaction pathways in dimethyl ether combustion catalyzed by supported Pt clusters. Journal of the American Chemical Society. 129: 13201-12. PMID 17915866 DOI: 10.1021/ja073712z  1
2007 Macht J, Janik MJ, Neurock M, Iglesia E. Catalytic consequences of composition in polyoxometalate clusters with Keggin structure. Angewandte Chemie (International Ed. in English). 46: 7864-8. PMID 17828722 DOI: 10.1002/anie.200701292  1
2007 Li HC, Lee CY, McCabe C, Striolo A, Neurock M. Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes. The Journal of Physical Chemistry. A. 111: 3577-84. PMID 17441697 DOI: 10.1021/jp0672757  1
2007 Taylor CD, Kelly RG, Neurock M. First-principles prediction of equilibrium potentials for water activation by a series of metals Journal of the Electrochemical Society. 154: F217-F221. DOI: 10.1149/1.2783780  1
2007 Taylor C, Kelly RG, Neurock M. Theoretical analysis of the nature of hydrogen at the electrochemical interface between water and a Ni(111) single-crystal electrode Journal of the Electrochemical Society. 154: F55-F64. DOI: 10.1149/1.2431326  1
2007 Wen H, Neurock M, Wadley HNG. Influence of oxygen on the interfacial stability of Cu on Co(0001) thin films Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.085403  1
2007 Taylor CD, Janik MJ, Neurock M, Kelly RG. Ab initio simulations of the electrochemical activation of water Molecular Simulation. 33: 429-436. DOI: 10.1080/08927020601154207  1
2007 Meyer R, Ge Q, Lockemeyer J, Yeates R, Lemanski M, Reinalda D, Neurock M. An ab initio analysis of adsorption and diffusion of silver atoms on alumina surfaces Surface Science. 601: 134-145. DOI: 10.1016/j.susc.2006.09.028  1
2007 Taylor CD, Kelly RG, Neurock M. 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 Journal of Electroanalytical Chemistry. 607: 167-174. DOI: 10.1016/j.jelechem.2007.04.004  1
2007 Janik MJ, Neurock M. A first principles analysis of the electro-oxidation of CO over Pt(1 1 1) Electrochimica Acta. 52: 5517-5528. DOI: 10.1016/j.electacta.2007.01.060  1
2007 Meyer R, Lockemeyer J, Yeates R, Lemanski M, Reinalda D, Neurock M. An ab initio analysis of adsorption and diffusion of silver atoms on partially hydroxylated α-Al2O3(0 0 0 1) surfaces Chemical Physics Letters. 449: 155-159. DOI: 10.1016/j.cplett.2007.09.053  1
2007 Janik MJ, Taylor CD, Neurock M. First principles analysis of the electrocatalytic oxidation of methanol and carbon monoxide Topics in Catalysis. 46: 306-319. DOI: 10.1007/s11244-007-9004-9  1
2007 Van Santen RA, Neurock M. Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach Molecular Heterogeneous Catalysis: a Conceptual and Computational Approach. 1-474. DOI: 10.1002/9783527610846  1
2007 Neurock M, Janik M, Davis RJ. Theoretical insights into the catalytic activity of nanostructured polyoxometalates Acs National Meeting Book of Abstracts 1
2007 Neurock M. Simulating the complexity in catalysis Acs National Meeting Book of Abstracts 1
2007 Janik M, Neurock M. A first principles analysis of the mechanism for the electroreduction of oxygen over Pt 2007 Aiche Annual Meeting 1
2007 Sinha NK, Neurock M. Solvent effects in the hydrogenolysis pathways of propionic acid 2007 Aiche Annual Meeting 1
2007 Zawodzinski T, Wieckowski A, Mukerjee S, Neurock M. Integrated theoretical and experimental studies of fuel cell electrocatalysts Electrochemical Society Interface. 16: 37-41.  1
2006 Rossmeisl J, Nørskov JK, Taylor CD, Janik MJ, Neurock M. Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111). The Journal of Physical Chemistry. B. 110: 21833-9. PMID 17064147 DOI: 10.1021/jp0631735  1
2006 Ge Q, Neurock M. Adsorption and activation of CO over flat and stepped Co surfaces: a first principles analysis. The Journal of Physical Chemistry. B. 110: 15368-80. PMID 16884257 DOI: 10.1021/jp060477i  1
2006 Janik MJ, Bardin BB, Davis RJ, Neurock M. A quantum chemical study of the decomposition of Keggin-structured heteropolyacids. The Journal of Physical Chemistry. B. 110: 4170-8. PMID 16509711 DOI: 10.1021/jp0553176  1
2006 Filhol JS, Neurock M. Elucidation of the electrochemical activation of water over Pd by first principles. Angewandte Chemie (International Ed. in English). 45: 402-6. PMID 16307461 DOI: 10.1002/anie.200502540  1
2006 Taylor C, Kelly RG, Neurock M. First-principles calculations of the electrochemical reactions of water at an immersed Ni (111) H 2O interface Journal of the Electrochemical Society. 153: E207-E214. DOI: 10.1149/1.2357721  1
2006 Taylor CD, Wasileski SA, Filhol JS, Neurock M. First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.165402  1
2006 Saeys M, Reyniers MF, Neurock M, Marin GB. Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1) Surface Science. 600: 3121-3134. DOI: 10.1016/j.susc.2006.05.059  1
2006 Janik MJ, Davis RJ, Neurock M. A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid Journal of Catalysis. 244: 65-77. DOI: 10.1016/j.jcat.2006.08.013  1
2006 Mei D, Sheth PA, Neurock M, Smith CM. First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111) Journal of Catalysis. 242: 1-15. DOI: 10.1016/j.jcat.2006.05.009  1
2006 Janik MJ, Davis RJ, Neurock M. A quantum chemical study of tertiary carbenium ions in acid catalyzed hydrocarbon conversions over phosphotungstic acid Catalysis Today. 116: 90-98. DOI: 10.1016/j.cattod.2006.02.079  1
2006 Plaisance CP, Neurock M. A first principles analysis of the ensemble effects in the synthesis of vinyl acetate over Pd/Au substrates Aiche Annual Meeting, Conference Proceedings 1
2006 Mei D, Gutowski M, Neurock M, Yang Y, Disselkamp RS, Campbell CT. Development of microkinetic models for water-gas shift, methanol decomposition, and preferential oxidation of CO in the presence of H2 reactions Acs National Meeting Book of Abstracts. 232.  1
2006 Vadhri VM, Janik MJ, Neurock M. A first principles analysis of the activation of propane over substituted heterpolyacids Aiche Annual Meeting, Conference Proceedings 1
2006 Neurock M, Janik MJ, Wasileski SA. First-principles design of metal alloy catalysts for electrocatalytic methanol oxidation Aiche Annual Meeting, Conference Proceedings 1
2006 Janik MJ, Neurock M. A first-principles analysis of electrocatalytic oxidation of Co at the Dmfc anode Aiche Annual Meeting, Conference Proceedings 1
2005 Sheth PA, Neurock M, Smith CM. First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene-ethylene mixtures. The Journal of Physical Chemistry. B. 109: 12449-66. PMID 16852540 DOI: 10.1021/jp050194a  1
2005 Cao D, Lu GQ, Wieckowski A, Wasileski SA, Neurock M. Mechanisms of methanol decomposition on platinum: A combined experimental and ab initio approach. The Journal of Physical Chemistry. B. 109: 11622-33. PMID 16852427 DOI: 10.1021/jp0501188  1
2005 Kieken LD, Neurock M, Mei D. Screening by kinetic Monte Carlo simulation of Pt-Au(100) surfaces for the steady-state decomposition of nitric oxide in excess dioxygen. The Journal of Physical Chemistry. B. 109: 2234-44. PMID 16851216 DOI: 10.1021/jp048865c  1
2005 Saeys M, Reyniers MF, Neurock M, Marin GB. Ab initio reaction path analysis of benzene hydrogenation to cyclohexane on Pt(111). The Journal of Physical Chemistry. B. 109: 2064-73. PMID 16851197 DOI: 10.1021/jp049421j  1
2005 Yang J, Janik MJ, Ma D, Zheng A, Zhang M, Neurock M, Davis RJ, Ye C, Deng F. 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. Journal of the American Chemical Society. 127: 18274-80. PMID 16366582 DOI: 10.1021/ja055925z  1
2005 Campbell KA, Janik MJ, Davis RJ, Neurock M. Ab initio and microcalorimetric investigations of alkene adsorption on phosphotungstic acid. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 4738-45. PMID 16032898 DOI: 10.1021/la047395a  1
2005 Stacchiola D, Calaza F, Burkholder L, Schwabacher AW, Neurock M, Tysoe WT. Elucidation of the reaction mechanism for the palladium-catalyzed synthesis of vinyl acetate. Angewandte Chemie (International Ed. in English). 44: 4572-4. PMID 15988776 DOI: 10.1002/anie.200500782  1
2005 Janik MJ, Davis RJ, Neurock M. Anhydrous and water-assisted proton mobility in phosphotungstic acid. Journal of the American Chemical Society. 127: 5238-45. PMID 15810859 DOI: 10.1021/ja042742o  1
2005 Chan ER, Zhang X, Lee CY, Neurock M, Glotzer SC. Simulations of tetra-tethered organic/inorganic nanocube-polymer assemblies Macromolecules. 38: 6168-6180. DOI: 10.1021/ma047722l  1
2005 Calaza F, Stacchiola D, Neurock M, Tysoe WT. Structure and decomposition pathways of vinyl acetate on Pd(1 1 1) Surface Science. 598: 263-275. DOI: 10.1016/j.susc.2005.09.028  1
2005 Saeys M, Reyniers MF, Thybaut JW, Neurock M, Marin GB. First-principles based kinetic model for the hydrogenation of toluene Journal of Catalysis. 236: 129-138. DOI: 10.1016/j.jcat.2005.09.019  1
2005 Taylor CD, Neurock M. Theoretical insights into the structure and reactivity of the aqueous/metal interface Current Opinion in Solid State and Materials Science. 9: 49-65. DOI: 10.1016/j.cossms.2006.03.007  1
2005 Janik MJ, Davis RJ, Neurock M. The relationship between adsorption and solid acidity of heteropolyacids Catalysis Today. 105: 134-143. DOI: 10.1016/j.cattod.2005.04.014  1
2005 Lee CY, Neurock M. Aimd studies of atomic oxygen erosion on the poss materials Aiche Annual Meeting, Conference Proceedings. 13633-13634.  1
2005 Saeys M, Thybaut JW, Reyniers MF, Neurock M, Marin GB. First principles based kinetic modeling of industrial catalytic reactions: Hydrogenation of mono aromatic compounds Aiche Annual Meeting, Conference Proceedings. 10589-10592.  1
2005 Kapur N, Lee CY, Neurock M. Ab initio based current-voltage characteristics for stilbene substituted octasilsesquioxanes attached to Au(111) electrodes Aiche Annual Meeting, Conference Proceedings. 13906.  1
2005 Neurock M. Theoretical insights into chemistry and catalysis at the aqueous metal interface Aiche Annual Meeting, Conference Proceedings. 11527.  1
2005 Neurock M, Janik MJ, Wasileski SA, Anderson A, Mukerjee S. Insights into the overpotential for oxygen reduction on Pt and Pt skin alloys: A comparison of theory and experiment Aiche Annual Meeting, Conference Proceedings. 10621.  1
2005 Meyer R, Lockemeyer J, Reinalda D, Yeates R, Lemanski M, Neurock M. Fundamental insights into sintering of Ag/α-Al2o3 catalysts Aiche Annual Meeting, Conference Proceedings. 10105.  1
2005 Saeys M, Reyniers MF, Neurock M, Marin GB. Ab initio reaction path analysis of catalytic reactions: Benzene hydrogenation and cyclohexane dehydrogenation Aiche Annual Meeting, Conference Proceedings. 11404-11406.  1
2005 Janik MJ, Davis RJ, Neurock M. Theoretical insights into alkylation catalysis over polyoxometalates Aiche Annual Meeting, Conference Proceedings. 11557.  1
2005 Neurock M, Janik M, Davis RJ. Theoretical insights into acid catalysis over polyoxometalates Acs National Meeting Book of Abstracts. 229: FUEL-64.  1
2005 Neurock M, Wasileski S. Ab initio simulation of electrocatalysis: Direct methanol oxidation Acs National Meeting Book of Abstracts. 229: PETR-37.  1
2005 Neurock M, Janik MJ, Wasileski SA, Anderson A, Mukerjee S. Insights into the overpotential for oxygen reduction on Pt and Pt skin alloys: A comparison of theory and experiment Aiche Annual Meeting, Conference Proceedings. 10621.  1
2005 Meyer R, Lockemeyer J, Reinalda D, Yeates R, Lemanski M, Neurock M. Fundamental insights into sintering of Ag/γ-Al2O3 catalysts Aiche Annual Meeting Conference Proceedings. 2005.  1
2004 Ge Q, Neurock M. Structure dependence of NO adsorption and dissociation on platinum surfaces. Journal of the American Chemical Society. 126: 1551-9. PMID 14759214 DOI: 10.1021/ja036575o  1
2004 McCabe C, Glotzer SC, Kieffer J, Neurock M, Cummings PT. Multiscale simulation of the synthesis, assembly and properties of nanostructured organic/inorganic hybrid materials Journal of Computational and Theoretical Nanoscience. 1: 265-279. DOI: 10.1166/jctn.2004.024  1
2004 Saeys M, Thybaut JW, Neurock M, Marin GB. Kinetic models for catalytic reactions from first principles: Benzene hydrogenation Molecular Physics. 102: 267-272. DOI: 10.1080/00268970410001668516  1
2004 Mei D, Ge Q, Neurock M, Kieken L, Lerou J. First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions Molecular Physics. 102: 361-369. DOI: 10.1080/00268970410001668471  1
2004 Janik MJ, Davis RJ, Neurock M. A first principles analysis of the location and affinity of protons in the secondary structure of phosphotungstic acid Journal of Physical Chemistry B. 108: 12292-12300. DOI: 10.1021/jp049843t  1
2004 Tai J, Ge Q, Davis RJ, Neurock M. Adsorption of CO 2 on model surfaces of cesium oxides determined from first principles Journal of Physical Chemistry B. 108: 16798-16805. DOI: 10.1021/jp048933v  1
2004 Neurock M, Wasileski SA, Mei D. From first principles to catalytic performance: Tracking molecular transformations Chemical Engineering Science. 59: 4703-4714. DOI: 10.1016/jces.2004.08.048  1
2004 Zhou XW, Wadley HNG, Filhol JS, Neurock MN. Modified charge transfer-embedded atom method potential for metal/metal oxide systems Physical Review B - Condensed Matter and Materials Physics. 69: 354021-3540220.  1
2003 Saeys M, Reyniers MF, Neurock M, Marin GB. Density functional theory analysis of benzene (De)hydrogenation on Pt(111): Addition and removal of the first two H-atoms Journal of Physical Chemistry B. 107: 3844-3855. DOI: 10.1021/jp022166n  1
2003 Sheth PA, Neurock M, Smith CM. A first-principles analysis of acetylene hydrogenation over Pd(111) Journal of Physical Chemistry B. 107: 2009-2017. DOI: 10.1021/jp021342p  1
2003 Mei D, Hansen EW, Neurock M. Ethylene hydrogenation over bimetallic Pd/Au(111) surfaces: Application of quantum chemical results and dynamic Monte Carlo simulation Journal of Physical Chemistry B. 107: 798-810. DOI: 10.1021/jp0139890  1
2003 Janik MJ, Campbell KA, Bardin BB, Davis RJ, Neurock M. A computational and experimental study of anhydrous phosphotungstic acid and its interaction with water molecules Applied Catalysis a: General. 256: 51-68. DOI: 10.1016/S0926-860X(03)00388-0  1
2003 Neurock M. Perspectives on the first principles elucidation and the design of active sites Journal of Catalysis. 216: 73-88. DOI: 10.1016/S0021-9517(02)00115-X  1
2003 Desai S, Neurock M. A first principles analysis of CO oxidation over Pt and Pt 66.7%Ru33.3% (111) surfaces Electrochimica Acta. 48: 3759-3773. DOI: 10.1016/S0013-4686(03)00509-7  1
2003 Desai SK, Neurock M. First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy Physical Review B - Condensed Matter and Materials Physics. 68: 754201-754207.  1
2002 Palmer MS, Neurock M, Olken MM. Periodic density functional theory study of methane activation over La(2)O(3): activity of O(2-), O(-), O(2)(2-), oxygen point defect, and Sr(2+)-doped surface sites. Journal of the American Chemical Society. 124: 8452-61. PMID 12105927 DOI: 10.1021/ja0121235  1
2002 Neurock M, Mei D. Effects of alloying Pd and Au on the hydrogenation of ethylene: An ab initio-based dynamic Monte Carlo study Topics in Catalysis. 20: 5-23. DOI: 10.1023/A:1016339029623  1
2002 Palmer MS, Neurock M, Olken MM. Periodic density functional theory study of the dissociative adsorption of molecular oxygen over La2O3 Journal of Physical Chemistry B. 106: 6543-6547. DOI: 10.1021/jp020492x  1
2002 Saeys M, Reyniers MF, Marin GB, Neurock M. Density functional study of benzene adsorption on Pt(111) Journal of Physical Chemistry B. 106: 7489-7498. DOI: 10.1021/jp0201231  1
2002 Desai SK, Neurock M, Kourtakis K. A periodic density functional theory study of the dehydrogenation of methanol over pt(111) Journal of Physical Chemistry B. 106: 2559-2568. DOI: 10.1021/jp0132984  1
2002 Ge Q, Neurock M, Wright HA, Srinivasan N. A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru Journal of Physical Chemistry B. 106: 2826-2829. DOI: 10.1021/jp013231g  1
2002 Pallassana V, Neurock M, Lusvardi VS, Lerou JJ, Kragten DD, Van Santen RA. A density functional theory analysis of the reaction pathways and intermediates for ethylene dehydrogenation over Pd(111) Journal of Physical Chemistry B. 106: 1656-1669. DOI: 10.1021/jp012143t  1
2002 Saeys M, Reyniers MF, Marin GB, Neurock M. Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(1 1 1): Origin of the C-H stretch red shift Surface Science. 513: 315-327. DOI: 10.1016/S0039-6028(02)01775-2  1
2002 Ge Q, Neurock M. Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces Chemical Physics Letters. 358: 377-382. DOI: 10.1016/S0009-2614(02)00669-3  1
2002 Ciobîcǎ IM, Kramer GJ, Ge Q, Neurock M, Van Santen RA. Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001) Journal of Catalysis. 212: 136-144. DOI: 10.1006/jcat.2002.3742  1
2002 Pallassana V, Neurock M. Reaction paths in the hydrogenolysis of acetic acid to ethanol over Pd(111), Re(0001), and PdRe alloys Journal of Catalysis. 209: 289-305. DOI: 10.1006/jcat.2002.3585  1
2001 Ge Q, Desai S, Neurock M, Kourtakis K. CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy Journal of Physical Chemistry B. 105: 9533-9536. DOI: 10.1021/jp011144i  1
2001 Hansen E, Neurock M. First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111) Journal of Physical Chemistry B. 105: 9218-9229. DOI: 10.1021/jp0103427  1
2001 Neurock M, Zhang X, Olken M, Jones M, Hickman D, Calverley T, Gulotty R. First-principle analysis of ethylene chemisorption on copper chloride clusters Journal of Physical Chemistry B. 105: 1562-1572. DOI: 10.1021/jp003318m  1
2001 Desai SK, Pallassana V, Neurock M. A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(111) Journal of Physical Chemistry B. 105: 9171-9182. DOI: 10.1021/jp002797m  1
2001 Wadley HNG, Zhou X, Johnson RA, Neurock M. Mechanisms, models and methods of vapor deposition Progress in Materials Science. 46: 329-377. DOI: 10.1016/S0079-6425(00)00009-8  1
2001 Neurock M, Hansen E, Mei D, Venkataraman PS. From first-principles to catalytic turnovers: Ethylene hydrogenation over palladium Studies in Surface Science and Catalysis. 133: 19-40.  1
2000 Neurock M, Van Santen RA. First principles analysis of C-H bond formation in ethylene hydrogenation Journal of Physical Chemistry B. 104: 11127-11145. DOI: 10.1021/jp994082t  1
2000 Neurock M. Ammonia adsorption on Keggin-type heteropolyacid catalysts explored by density functional quantum chemistry calculations Journal of Physical Chemistry B. 104: 3556-3562. DOI: 10.1021/jp993227t  1
2000 Willson SP, Andrews L, Neurock M. Characterization of the reaction products of laser-ablated lanthanide metal atoms with nitric oxide. Infrared spectra of the NLnO molecules in solid argon Journal of Physical Chemistry A. 104: 3446-3456. DOI: 10.1021/jp992727j  1
2000 Pallassana V, Neurock M. First-principles periodic density functional study of the hydrogenation of maleic anhydride to succinic anhydride over palladium(111) Journal of Physical Chemistry B. 104: 9449-9459. DOI: 10.1021/jp0008703  1
2000 Neurock M, Pallassana V, Van Santen RA. The importance of transient states at higher coverages in catalytic reactions Journal of the American Chemical Society. 122: 1150-1153. DOI: 10.1021/ja992723s  1
2000 Neurock M, Klein MT. Chapter 4 Monte Carlo Simulation of Asphaltene Structure, Reactivity and Reaction Pathways Developments in Petroleum Science. 40: 59-102. DOI: 10.1016/S0376-7361(09)70275-4  1
2000 Hansen EW, Neurock M. First-principles-based Monte Carlo methodology applied to O/Rh(100) Surface Science. 464: 91-107. DOI: 10.1016/S0039-6028(00)00598-7  1
2000 Hansen EW, Neurock M. First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd Journal of Catalysis. 196: 241-252. DOI: 10.1006/jcat.2000.3018  1
2000 Pallassana V, Neurock M. Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces Journal of Catalysis. 191: 301-317. DOI: 10.1006/jcat.1999.2724  1
2000 Pallassana V, Neurock M, Hansen LB, Nørskov JK. First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces Journal of Chemical Physics. 112: 5435-5439.  1
1999 Hansen E, Neurock M. Predicting lateral surface interactions through density functional theory: application to oxygen on Rh(100) Surface Science. 441: 410-424. DOI: 10.1016/S0039-6028(99)00873-0  1
1999 Pallassana V, Neurock M, Hansen LB, Hammer B, Nørskov JK. Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) pseudomorphic overlayers Physical Review B - Condensed Matter and Materials Physics. 60: 6146-6154.  1
1999 Kragten DD, Van Santen RA, Neurock M, Lerou JJ. A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by Palladium Acetate Journal of Physical Chemistry A. 103: 2756-2765.  1
1999 Neurock M, Pallassana V. Modeling transition states for selective catalytic hydrogenation paths on transition metal surfaces Acs Symposium Series. 721: 226-244.  1
1999 Pallassana V, Neurock M, Coulston GW. Theoretical Density Functional Analysis of Maleic Anhydride Chemisorption on Pd(111), Re(0001), and Bimetallic PdML/Re(0001) and PdML/Mo(110) Pseudomorphic Overlayers Journal of Physical Chemistry B. 103: 8973-8983.  1
1999 Neurock M. First-principles analysis of the hydrogenation of carbon monoxide over palladium Topics in Catalysis. 9: 135-152.  1
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