| Year |
Citation |
Score |
| 2021 |
Adams JS, Chemburkar A, Priyadarshini P, Ricciardulli T, Lu Y, Maliekkal V, Sampath A, Winikoff S, Karim AM, Neurock M, Flaherty DW. Solvent molecules form surface redox mediators in situ and cocatalyze O reduction on Pd. Science (New York, N.Y.). 371: 626-632. PMID 33542136 DOI: 10.1126/science.abc1339 |
0.811 |
|
| 2020 |
Maliekkal V, Dauenhauer PJ, Neurock M. Glycosidic C–O Bond Activation in CellulosePyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-CatalyticScission Acs Catalysis. 10: 8454-8464. DOI: 10.1021/Acscatal.0C02133 |
0.402 |
|
| 2020 |
Naguib M, Tang W, Browning KL, Veith GM, Maliekkal V, Neurock M, Villa A. Catalytic Activity of Ti‐based MXenes for the Hydrogenation of Furfural Chemcatchem. 12: 5733-5742. DOI: 10.1002/Cctc.202000977 |
0.346 |
|
| 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 |
0.307 |
|
| 2019 |
Kawamata Y, Vantourout JC, Hickey DP, Bai P, Chen L, Hou Q, Qiao W, Barman K, Edwards MA, Garrido-Castro AF, deGruyter JN, Nakamura H, Knouse KW, Qin C, Clay KJ, ... ... Neurock M, et al. Electrochemically Driven, Ni-Catalyzed Aryl Amination: Scope, Mechanism, and Applications. Journal of the American Chemical Society. PMID 30905151 DOI: 10.1021/Jacs.9B01886 |
0.336 |
|
| 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 |
0.366 |
|
| 2019 |
Wu RJ, Udyavara S, Ma R, Wang Y, Chhowalla M, Birol T, Koester SJ, Neurock M, Mkhoyan KA. Visualizing the metal-
MoS2
contacts in two-dimensional field-effect transistors with atomic resolution Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.111001 |
0.311 |
|
| 2019 |
Bollini P, Chen TT, Neurock M, Bhan A. Mechanistic role of water in HSSZ-13 catalyzed methanol-to-olefins conversion Catalysis Science & Technology. 9: 4374-4383. DOI: 10.1039/C9Cy01015G |
0.301 |
|
| 2018 |
Maduskar S, Maliekkal V, Neurock M, Dauenhauer PJ. On the Yield of Levoglucosan from Cellulose Pyrolysis Acs Sustainable Chemistry & Engineering. 6: 7017-7025. DOI: 10.1021/Acssuschemeng.8B00853 |
0.304 |
|
| 2018 |
Maliekkal V, Maduskar S, Saxon DJ, Nasiri M, Reineke TM, Neurock M, Dauenhauer P. Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds Acs Catalysis. 9: 1943-1955. DOI: 10.1021/Acscatal.8B04289 |
0.361 |
|
| 2018 |
Pfennig T, Chemburkar A, Johnson RL, Ryan MJ, Rossini AJ, Neurock M, Shanks BH. Modulating Reactivity and Selectivity of 2-Pyrone-Derived Bicyclic Lactones through Choice of Catalyst and Solvent Acs Catalysis. 8: 2450-2463. DOI: 10.1021/Acscatal.7B04311 |
0.797 |
|
| 2018 |
Medina-Ramos J, Zhang W, Yoon K, Bai P, Chemburkar A, Tang W, Atifi A, Lee SS, Fister TT, Ingram BJ, Rosenthal J, Neurock M, van Duin ACT, Fenter P. Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction Chemistry of Materials. 30: 2362-2373. DOI: 10.1021/Acs.Chemmater.8B00050 |
0.76 |
|
| 2018 |
Neurock M, Tysoe WT. Effect of Coverage on Catalytic Selectivity and Activity on Metallic and Alloy Catalysts; Vinyl Acetate Monomer Synthesis Topics in Catalysis. 61: 722-735. DOI: 10.1007/S11244-018-0952-Z |
0.438 |
|
| 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 |
0.451 |
|
| 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 |
0.461 |
|
| 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 |
0.481 |
|
| 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 |
0.437 |
|
| 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 |
0.805 |
|
| 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 |
0.333 |
|
| 2017 |
Pfennig T, Carraher JM, Chemburkar A, Johnson RL, Anderson AT, Tessonnier J, Neurock M, Shanks BH. A new selective route towards benzoic acid and derivatives from biomass-derived coumalic acid Green Chemistry. 19: 4879-4888. DOI: 10.1039/C7Gc02041D |
0.76 |
|
| 2017 |
Zhou W, Soultanidis N, Xu H, Wong MS, Neurock M, Kiely CJ, Wachs IE. Nature of Catalytically Active Sites in the Supported WO3/ZrO2 Solid Acid System: A Current Perspective Acs Catalysis. 7: 2181-2198. DOI: 10.1021/Acscatal.6B03697 |
0.391 |
|
| 2017 |
Driscoll DM, Tang W, Burrows SP, Panayotov DA, Neurock M, McEntee M, Morris JR. Binding Sites, Geometry, and Energetics of Propene at Nanoparticulate Au/TiO2 The Journal of Physical Chemistry C. 121: 1683-1689. DOI: 10.1021/Acs.Jpcc.6B10997 |
0.392 |
|
| 2017 |
Huang B, Bai P, Neurock M, Davis RJ. Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions Applied Catalysis a: General. 546: 149-158. DOI: 10.1016/J.Apcata.2017.07.027 |
0.498 |
|
| 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 |
0.343 |
|
| 2016 |
Panayotov D, McEntee M, Burrows S, Driscoll D, Tang W, Neurock M, Morris J. Infrared studies of propene and propene oxide adsorption on nanoparticulate Au/TiO2 Surface Science. 652: 172-182. DOI: 10.1016/J.Susc.2016.03.033 |
0.364 |
|
| 2016 |
Hibbitts D, Neurock M. Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces Surface Science. 650: 210-220. DOI: 10.1016/J.Susc.2016.01.012 |
0.73 |
|
| 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 |
0.738 |
|
| 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 |
0.3 |
|
| 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 |
0.306 |
|
| 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 |
0.369 |
|
| 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 |
0.303 |
|
| 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 |
0.394 |
|
| 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 |
0.409 |
|
| 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 |
0.357 |
|
| 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 |
0.717 |
|
| 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 |
0.39 |
|
| 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. |
0.451 |
|
| 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 |
0.761 |
|
| 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 |
0.56 |
|
| 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 DOI: 10.1039/C3Fd00002H |
0.429 |
|
| 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 |
0.566 |
|
| 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 |
0.56 |
|
| 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 |
0.39 |
|
| 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 |
0.411 |
|
| 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 |
0.743 |
|
| 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 |
0.385 |
|
| 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 |
0.714 |
|
| 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 |
0.324 |
|
| 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 |
0.405 |
|
| 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 |
0.413 |
|
| 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 |
0.37 |
|
| 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. |
0.431 |
|
| 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 |
0.386 |
|
| 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 |
0.376 |
|
| 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 |
0.378 |
|
| 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 |
0.306 |
|
| 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 |
0.548 |
|
| 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 |
0.633 |
|
| 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 |
0.602 |
|
| 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 |
0.581 |
|
| 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 |
0.535 |
|
| 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 |
0.386 |
|
| 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 |
0.782 |
|
| 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 |
0.564 |
|
| 2011 |
Wieckowski A, Neurock M. Contrast and synergy between electrocatalysis and heterogeneous catalysis Advances in Physical Chemistry. 2011. DOI: 10.1155/2011/907129 |
0.323 |
|
| 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 |
0.406 |
|
| 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 |
0.333 |
|
| 2011 |
Allian AD, Takanabe K, Fujdala KL, Hao X, Truex TJ, Cai J, Buda C, Neurock M, Iglesia E. Correction to Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters Journal of the American Chemical Society. 134: 743-743. DOI: 10.1021/Ja210394K |
0.484 |
|
| 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 |
0.552 |
|
| 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 |
0.556 |
|
| 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. |
0.415 |
|
| 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. |
0.405 |
|
| 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. |
0.419 |
|
| 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 |
0.765 |
|
| 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 |
0.571 |
|
| 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 |
0.503 |
|
| 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 |
0.464 |
|
| 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 |
0.541 |
|
| 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 |
0.337 |
|
| 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 |
0.379 |
|
| 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 |
0.408 |
|
| 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 |
0.54 |
|
| 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 |
0.304 |
|
| 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 |
0.583 |
|
| 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 |
0.348 |
|
| 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 |
0.311 |
|
| 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 |
0.644 |
|
| 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 |
0.401 |
|
| 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 |
0.419 |
|
| 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. |
0.448 |
|
| 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. |
0.404 |
|
| 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 |
0.643 |
|
| 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 |
0.679 |
|
| 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 |
0.361 |
|
| 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 |
0.559 |
|
| 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 |
0.34 |
|
| 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 |
0.39 |
|
| 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 |
0.511 |
|
| 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. |
0.516 |
|
| 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 |
0.61 |
|
| 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 |
0.61 |
|
| 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 |
0.57 |
|
| 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 |
0.388 |
|
| 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 |
0.425 |
|
| 2007 |
Santen vRR, Neurock M. Theory of surface chemical reactivity Russian Journal of Physical Chemistry B. 1: 261-291. DOI: 10.1134/S1990793107040021 |
0.392 |
|
| 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 |
0.43 |
|
| 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 |
0.578 |
|
| 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 |
0.351 |
|
| 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 |
0.385 |
|
| 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 |
0.622 |
|
| 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 |
0.33 |
|
| 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 |
0.595 |
|
| 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 |
0.422 |
|
| 2007 |
Neurock M, Janik M, Davis RJ. Theoretical insights into the catalytic activity of nanostructured polyoxometalates Acs National Meeting Book of Abstracts. |
0.421 |
|
| 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 |
0.597 |
|
| 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 |
0.406 |
|
| 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 |
0.679 |
|
| 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 |
0.411 |
|
| 2006 |
Taylor CD, Wasileski SA, Filhol J, Neurock M. Publisher's Note: First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure [Phys. Rev. B73, 165402 (2006)] Physical Review B. 73. DOI: 10.1103/Physrevb.73.169904 |
0.348 |
|
| 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 |
0.393 |
|
| 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 |
0.354 |
|
| 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 |
0.675 |
|
| 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 |
0.804 |
|
| 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 |
0.649 |
|
| 2006 |
Vadhri VM, Janik MJ, Neurock M. A first principles analysis of the activation of propane over substituted heterpolyacids Aiche Annual Meeting, Conference Proceedings. |
0.745 |
|
| 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 |
0.786 |
|
| 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 |
0.384 |
|
| 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 |
0.403 |
|
| 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 |
0.442 |
|
| 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 |
0.652 |
|
| 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 |
0.681 |
|
| 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 |
0.328 |
|
| 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 |
0.669 |
|
| 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 |
0.413 |
|
| 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 |
0.439 |
|
| 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 |
0.355 |
|
| 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 |
0.678 |
|
| 2005 |
Janik MJ, Davis RJ, Neurock M. The Relationship Between Adsorption and Solid Acidity of Heteropolyacids Cheminform. 36. DOI: 10.1002/chin.200537218 |
0.486 |
|
| 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. DOI: 10.1103/Physrevb.69.035402 |
0.3 |
|
| 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 |
0.444 |
|
| 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 |
0.426 |
|
| 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 |
0.67 |
|
| 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 |
0.514 |
|
| 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/J.Ces.2004.08.048 |
0.44 |
|
| 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. DOI: 10.1103/Physrevb.68.075420 |
0.699 |
|
| 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 |
0.425 |
|
| 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 |
0.786 |
|
| 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 |
0.621 |
|
| 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 |
0.666 |
|
| 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 |
0.464 |
|
| 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/J.Electacta.2003.05.001 |
0.683 |
|
| 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 |
0.372 |
|
| 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 |
0.45 |
|
| 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 |
0.45 |
|
| 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 |
0.337 |
|
| 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 |
0.679 |
|
| 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 |
0.377 |
|
| 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 |
0.421 |
|
| 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 |
0.385 |
|
| 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 |
0.379 |
|
| 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 |
0.347 |
|
| 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 |
0.425 |
|
| 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 |
0.613 |
|
| 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 |
0.346 |
|
| 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 |
0.667 |
|
| 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. DOI: 10.1016/S0167-2991(01)81947-9 |
0.815 |
|
| 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 |
0.327 |
|
| 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. DOI: 10.1063/1.481119 |
0.376 |
|
| 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 |
0.373 |
|
| 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 |
0.342 |
|
| 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 |
0.34 |
|
| 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 |
0.453 |
|
| 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 |
0.433 |
|
| 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 |
0.516 |
|
| 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 |
0.606 |
|
| 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 |
0.632 |
|
| 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 |
0.462 |
|
| 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. DOI: 10.1103/Physrevb.60.6146 |
0.359 |
|
| 1999 |
Neurock M. First-principles analysis of the hydrogenation of carbon monoxide over palladium Topics in Catalysis. 9: 135-152. DOI: 10.1023/A:1019179009796 |
0.44 |
|
| 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. DOI: 10.1021/Jp991519O |
0.315 |
|
| 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. DOI: 10.1021/Jp982956Q |
0.363 |
|
| 1999 |
Pallassana V, Neurock M, Coulston G. Towards understanding the mechanism for the selective hydrogenation of maleic anhydride to tetrahydrofuran over palladium Catalysis Today. 50: 589-601. DOI: 10.1016/S0920-5861(98)00493-3 |
0.437 |
|
| 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 |
0.602 |
|
| 1999 |
Hansen EW, Neurock M. Modeling surface kinetics with first-principles-based molecular simulation Chemical Engineering Science. 54: 3411-3421. DOI: 10.1016/S0009-2509(98)00489-8 |
0.636 |
|
| 1999 |
Pallassana V, Neurock M. Theoretical density functional study of the hydrogenation of maleic acid over Pd and Re surfaces Chemical Engineering Science. 54: 3423-3431. DOI: 10.1016/S0009-2509(98)00451-5 |
0.454 |
|
| 1998 |
Andrews L, Citra A, Chertihin GV, Bare WD, Neurock M. 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 Journal of Physical Chemistry A. 102: 2561-2571. DOI: 10.1021/Jp9802836 |
0.344 |
|
| 1998 |
Neurock M, Hansen EW. First-principles-based molecular simulation of heterogeneous catalytic surface chemistry Computers & Chemical Engineering. 22: S1045-S1060. DOI: 10.1016/S0098-1354(98)00210-5 |
0.628 |
|
| 1998 |
van Daelen M, Neurock M, van Santen R. Reactivity of diatomic molecules on Cu(100) Surface Science. 417: 247-260. DOI: 10.1016/S0039-6028(98)00640-2 |
0.399 |
|
| 1997 |
Kushto GP, Souter PF, Andrews L, Neurock M. 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 The Journal of Chemical Physics. 106: 5894-5903. DOI: 10.1063/1.473254 |
0.351 |
|
| 1997 |
Citra A, Chertihin GV, Andrews L, Neurock M. 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(O2), and Higher Complexes in Solid Argon The Journal of Physical Chemistry A. 101: 3109-3118. DOI: 10.1021/Jp970019X |
0.349 |
|
| 1997 |
Souter PF, Kushto GP, Andrews L, Neurock M. Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices The Journal of Physical Chemistry A. 101: 1287-1291. DOI: 10.1021/Jp962863D |
0.318 |
|
| 1997 |
Souter PF, Kushto GP, Andrews L, Neurock M. Experimental and Theoretical Evidence for the Formation of Several Uranium Hydride Molecules Journal of the American Chemical Society. 119: 1682-1687. DOI: 10.1021/Ja9630809 |
0.363 |
|
| 1997 |
Neurock M. Reaction coordinate analyses of transition metal catalyzed CH and CS activation steps Applied Catalysis a: General. 160: 169-184. DOI: 10.1016/S0926-860X(97)00134-8 |
0.405 |
|
| 1997 |
Neurock M. Catalytic surface reaction pathways and energetics from first principles Studies in Surface Science and Catalysis. 109: 3-34. DOI: 10.1016/S0167-2991(97)80396-5 |
0.437 |
|
| 1996 |
Neurock M, Manzer LE. Theoretical insights on the mechanism of alkene epoxidation by H2O2 with titanium silicalite Chemical Communications. 1133-1134. DOI: 10.1039/Cc9960001133 |
0.322 |
|
| 1996 |
Andrews L, Chertihin GV, Citra A, Neurock M. Reactions of Laser-Ablated Iron Atoms with N2O, NO, and O2in Condensing Nitrogen. Infrared Spectra and Density Functional Calculations of Ternary Iron Nitride Oxide Molecules The Journal of Physical Chemistry. 100: 11235-11241. DOI: 10.1021/Jp960674P |
0.311 |
|
| 1996 |
Andrews L, Hassanzadeh P, Brabson GD, Citra A, Neurock M. Reactions of Nitric Oxide with Sulfur Species. Infrared Spectra and Density Functional Theory Calculations for SNO, SNO+, SSNO, and SNNO in Solid Argon The Journal of Physical Chemistry. 100: 8273-8279. DOI: 10.1021/Jp960043V |
0.319 |
|
| 1996 |
Chertihin GV, Saffel W, Yustein JT, Andrews L, Neurock M, Ricca A, Bauschlicher CW. Reactions of Laser-Ablated Iron Atoms with Oxygen Molecules in Condensing Argon. Infrared Spectra and Density Functional Calculations of Iron Oxide Product Molecules The Journal of Physical Chemistry. 100: 5261-5273. DOI: 10.1021/Jp953198W |
0.326 |
|
| 1996 |
Hassanzadeh P, Citra A, Andrews L, Neurock M. Laser-Evaporated Aluminum Atom Reactions with Halogen Molecules. Infrared Spectra of AlXn(X = F, Cl, Br, I;n= 1−3) in Solid Argon The Journal of Physical Chemistry. 100: 7317-7325. DOI: 10.1021/Jp953065A |
0.346 |
|
| 1996 |
Neurock M, Provine WD, Dixon DA, Coulston GW, Lerou JJ, van Santen RA. First principle analysis of the catalytic reaction pathways in the synthesis of vinyl acetate Chemical Engineering Science. 51: 1691-1699. DOI: 10.1016/0009-2509(96)00028-0 |
0.4 |
|
| 1995 |
VAN SANTEN RA, NEUROCK M. Concepts in Theoretical Heterogeneous Catalytic Reactivity Catalysis Reviews. 37: 557-698. DOI: 10.1080/01614949508006451 |
0.365 |
|
| 1995 |
Stark SM, Neurock M, Klein MT. Comparison of MIMD and SIMD strategies for Monte Carlo modelling of kinetically coupled reactions Computers and Chemical Engineering. 19: 719-742. DOI: 10.1016/0098-1354(94)00077-8 |
0.525 |
|
| 1994 |
Neurock M, Santen vRR, Biemolt W, Jansen AT. Atomic and Molecular Oxygen as Chemical Precursors in the Oxidation of Ammonia by Copper Journal of the American Chemical Society. 116: 6860-6872. DOI: 10.1021/Ja00094A046 |
0.427 |
|
| 1994 |
Neurock M, Santen RRv. Theory of Carbon-Sulfur Bond Activation by Small Metal Sulfide Particles Journal of the American Chemical Society. 116: 4427-4439. DOI: 10.1021/Ja00089A034 |
0.382 |
|
| 1994 |
Trauth DM, Stark SM, Petti TF, Neurock M, Yasar M, Klein MT. Representation of the Molecular Structure of Petroleum Resid through Characterization and Monte Carlo Modeling Energy & Fuels. 38: 434-439. DOI: 10.1021/Ef00045A010 |
0.471 |
|
| 1994 |
Petti TF, Trauth DM, Stark SM, Neurock M, Yasar M, Klein MT. CPU Issues in the Representation of the Molecular Structure of Petroleum Resid through Characterization, Reaction, and Monte Carlo Modeling Energy & Fuels. 38: 440-445. DOI: 10.1021/Ef00045A009 |
0.495 |
|
| 1994 |
Korre SC, Neurock M, Klein MT, Quann RJ. Hydrogenation of polynuclear aromatic hydrocarbons. 2. quantitative structure/reactivity correlations Chemical Engineering Science. 49: 4191-4210. DOI: 10.1016/S0009-2509(05)80015-6 |
0.565 |
|
| 1994 |
Neurock M, Nigam A, Trauth D, Klein MT. Molecular representation of complex hydrocarbon feedstocks through efficient characterization and stochastic algorithms Chemical Engineering Science. 49: 4153-4177. DOI: 10.1016/S0009-2509(05)80013-2 |
0.486 |
|
| 1993 |
Neurock M, Klein MT. Linear Free Energy Relationships in Kinetic Analyses: Applications of Quantum Chemistry Polycyclic Aromatic Compounds. 3: 231-246. DOI: 10.1080/10406639308009613 |
0.548 |
|
| 1993 |
Biemolt W, Jansen AT, Neurock M, Kerkhof vdG, Santen vRR. The oxidation of ammonia by copper Surface Science. 287: 183-187. DOI: 10.1016/0039-6028(93)90767-E |
0.394 |
|
| 1993 |
Stark SM, Neurock M, Klein MT. Strategies for modelling kinetic interactions in complex mixtures: Monte Carlo algorithms for MIMD parallel architectures Chemical Engineering Science. 48: 4081-4096. DOI: 10.1016/0009-2509(93)80253-M |
0.428 |
|
| 1992 |
Trauth DM, Kukes SG, Yasar M, Neurock M, Nigam A, Klein MT. Asphaltene and resid pyrolysis: Effect of reaction environment Fuel Science and Technology International. 10: 1161-1179. DOI: 10.1080/08843759208916040 |
0.505 |
|
| 1990 |
Neurock M, Libanati C, Nigam A, Klein MT. Monte carlo simulation of complex reaction systems: molecular structure and reactivity in modelling heavy oils Chemical Engineering Science. 45: 2083-2088. DOI: 10.1016/0009-2509(90)80080-X |
0.527 |
|
| Show low-probability matches. |
