| Year |
Citation |
Score |
| 2024 |
Chowdhury J, Fricke C, Bamidele O, Bello M, Yang W, Heyden A, Terejanu G. Invariant Molecular Representations for Heterogeneous Catalysis. Journal of Chemical Information and Modeling. 64: 327-339. PMID 38197612 DOI: 10.1021/acs.jcim.3c00594 |
0.31 |
|
| 2023 |
Szaro NA, Bello M, Fricke CH, Bamidele OH, Heyden A. Benchmarking the Accuracy of Density Functional Theory against the Random Phase Approximation for the Ethane Dehydrogenation Network on Pt(111). The Journal of Physical Chemistry Letters. 14: 10769-10778. PMID 38011289 DOI: 10.1021/acs.jpclett.3c02723 |
0.314 |
|
| 2023 |
Szaro NA, Ammal SC, Chen F, Heyden A. Theoretical Investigation of the Electrochemical Oxidation of H and CO Fuels on a Ruddlesden-Popper SrLaFeO Anode. Acs Applied Materials & Interfaces. PMID 37314993 DOI: 10.1021/acsami.3c03256 |
0.309 |
|
| 2022 |
Zare M, Saleheen MS, Singh N, Uline MJ, Faheem M, Heyden A. Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis. Jacs Au. 2: 2119-2134. PMID 36186571 DOI: 10.1021/jacsau.2c00389 |
0.754 |
|
| 2022 |
Lin Z, Ammal SC, Denny SR, Rykov SA, You KE, Heyden A, Chen JG. Unraveling Unique Surface Chemistry of Transition Metal Nitrides in Controlling Selective C-O Bond Scission Pathways of Glycerol. Jacs Au. 2: 367-379. PMID 35252987 DOI: 10.1021/jacsau.1c00403 |
0.327 |
|
| 2022 |
Wu X, Tennakoon A, Yappert R, Esveld M, Ferrandon MS, Hackler RA, LaPointe AM, Heyden A, Delferro M, Peters B, Sadow AD, Huang W. Size-Controlled Nanoparticles Embedded in a Mesoporous Architecture Leading to Efficient and Selective Hydrogenolysis of Polyolefins. Journal of the American Chemical Society. PMID 35195400 DOI: 10.1021/jacs.1c11694 |
0.311 |
|
| 2022 |
Greydanus B, Saleheen M, Wu H, Heyden A, Medlin JW, Schwartz DK. Probing surface-adsorbate interactions through active particle dynamics. Journal of Colloid and Interface Science. 614: 425-435. PMID 35108634 DOI: 10.1016/j.jcis.2022.01.053 |
0.761 |
|
| 2020 |
Zare M, Saleheen M, Kundu SK, Heyden A. Dependency of solvation effects on metal identity in surface reactions. Communications Chemistry. 3: 187. PMID 36703410 DOI: 10.1038/s42004-020-00428-4 |
0.76 |
|
| 2020 |
Chowdhury AJ, Yang W, Abdelfatah KE, Zare M, Heyden A, Terejanu GA. A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications. Journal of Chemical Theory and Computation. PMID 31962041 DOI: 10.1021/Acs.Jctc.9B00986 |
0.396 |
|
| 2020 |
Rajbanshi B, Saha S, Fricke C, Ammal SC, Heyden A. Oxidative dehydrogenation of propane on the oxygen adsorbed edges of boron nitride nanoribbons Catalysis Science & Technology. 10: 5181-5195. DOI: 10.1039/D0Cy01031F |
0.36 |
|
| 2020 |
Xi Y, Lauterbach J, Pagan-Torres Y, Heyden A. Deoxydehydration of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx Catalysis Science & Technology. 10: 3731-3738. DOI: 10.1039/D0Cy00434K |
0.392 |
|
| 2020 |
Xi Y, Heyden A. Highly Efficient Deoxydehydration and Hydrodeoxygenation on MoS2-Supported Transition-Metal Atoms through a C–H Activation Mechanism Acs Catalysis. 10: 11346-11355. DOI: 10.1021/Acscatal.0C02669 |
0.365 |
|
| 2020 |
Xi Y, Heyden A. Preferential Oxidation of CO in Hydrogen at Nonmetal Active Sites with High Activity and Selectivity Acs Catalysis. 10: 5362-5370. DOI: 10.1021/Acscatal.0C00743 |
0.394 |
|
| 2020 |
MacQueen B, Ruiz-Yi B, Royko M, Heyden A, Pagan-Torres YJ, Williams C, Lauterbach J. In-Situ Oxygen Isotopic Exchange Vibrational Spectroscopy of Rhenium Oxide Surface Structures on Cerium Oxide The Journal of Physical Chemistry C. 124: 7174-7181. DOI: 10.1021/Acs.Jpcc.9B11338 |
0.339 |
|
| 2020 |
Zare M, Solomon RV, Yang W, Yonge A, Heyden A. Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni(111) Catalyst Model The Journal of Physical Chemistry C. 124: 16488-16500. DOI: 10.1021/Acs.Jpcc.0C04437 |
0.395 |
|
| 2020 |
Yang W, Solomon RV, Mamun O, Bond JQ, Heyden A. Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh(1 1 1) surface: A first principles study Journal of Catalysis. 391: 98-110. DOI: 10.1016/J.Jcat.2020.08.015 |
0.361 |
|
| 2020 |
You K, Ammal SC, Lin Z, Wan W, Chen JG, Heyden A. Understanding the effect of Mo2C support on the activity of Cu for the hydrodeoxygenation of glycerol Journal of Catalysis. 388: 141-153. DOI: 10.1016/J.Jcat.2020.05.007 |
0.319 |
|
| 2020 |
Xi Y, Heyden A. Selective activation of methane C H bond in the presence of methanol Journal of Catalysis. 386: 12-18. DOI: 10.1016/J.Jcat.2020.03.036 |
0.383 |
|
| 2020 |
Yang W, Solomon RV, Lu J, Mamun O, Bond JQ, Heyden A. Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases Journal of Catalysis. 381: 547-560. DOI: 10.1016/J.Jcat.2019.11.036 |
0.368 |
|
| 2019 |
Celik G, Kennedy RM, Hackler RA, Ferrandon M, Tennakoon A, Patnaik S, LaPointe AM, Ammal SC, Heyden A, Perras FA, Pruski M, Scott SL, Poeppelmeier KR, Sadow AD, Delferro M. Upcycling Single-Use Polyethylene into High-Quality Liquid Products. Acs Central Science. 5: 1795-1803. PMID 31807681 DOI: 10.1021/Acscentsci.9B00722 |
0.43 |
|
| 2019 |
Saleheen M, Verma AM, Mamun O, Lu J, Heyden A. Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts Catalysis Science & Technology. 9: 6253-6273. DOI: 10.1039/C9Cy01763A |
0.359 |
|
| 2019 |
Xi Y, Heyden A. Direct Oxidation of Methane to Methanol Enabled by Electronic Atomic Monolayer–Metal Support Interaction Acs Catalysis. 9: 6073-6079. DOI: 10.1021/Acscatal.9B01619 |
0.421 |
|
| 2019 |
Ammal SC, Heyden A. Understanding the Nature and Activity of Supported Platinum Catalysts for the Water–Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single-Atom Cations Acs Catalysis. 9: 7721-7740. DOI: 10.1021/Acscatal.9B01560 |
0.482 |
|
| 2019 |
Matera S, Schneider WF, Heyden A, Savara A. Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis Acs Catalysis. 9: 6624-6647. DOI: 10.1021/Acscatal.9B01234 |
0.312 |
|
| 2019 |
Abdelfatah K, Yang W, Vijay Solomon R, Rajbanshi B, Chowdhury A, Zare M, Kundu SK, Yonge A, Heyden A, Terejanu G. Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning The Journal of Physical Chemistry C. 123: 29804-29810. DOI: 10.1021/Acs.Jpcc.9B10507 |
0.397 |
|
| 2019 |
Saleheen M, Zare M, Faheem M, Heyden A. Computational Investigation of Aqueous Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111) The Journal of Physical Chemistry C. 123: 19052-19065. DOI: 10.1021/Acs.Jpcc.9B04994 |
0.46 |
|
| 2019 |
MacQueen B, Barrow E, Castro GR, Pagan-Torres Y, Heyden A, Lauterbach J. Optimum Reaction Conditions for 1,4-Anhydroerythritol and Xylitol Hydrodeoxygenation over a ReOx–Pd/CeO2 Catalyst via Design of Experiments Industrial & Engineering Chemistry Research. DOI: 10.1021/Acs.Iecr.9B01463 |
0.324 |
|
| 2019 |
Mamun O, Saleheen M, Bond JQ, Heyden A. Investigation of solvent effects in the hydrodeoxygenation of levulinic acid to γ-valerolactone over Ru catalysts Journal of Catalysis. 379: 164-179. DOI: 10.1016/J.Jcat.2019.09.026 |
0.438 |
|
| 2019 |
Gao X, Heyden A, Abdelrahman OA, Bond JQ. Microkinetic analysis of acetone hydrogenation over Pt/SiO2 Journal of Catalysis. 374: 183-198. DOI: 10.1016/J.Jcat.2019.04.033 |
0.445 |
|
| 2019 |
Joseph L, Jun B, Jang M, Park CM, Muñoz-Senmache JC, Hernández-Maldonado AJ, Heyden A, Yu M, Yoon Y. Removal of contaminants of emerging concern by metal-organic framework nanoadsorbents: A review Chemical Engineering Journal. 369: 928-946. DOI: 10.1016/J.Cej.2019.03.173 |
0.312 |
|
| 2018 |
Wan W, Ammal SC, Lin Z, You KE, Heyden A, Chen JG. Controlling reaction pathways of selective C-O bond cleavage of glycerol. Nature Communications. 9: 4612. PMID 30397199 DOI: 10.1038/S41467-018-07047-7 |
0.328 |
|
| 2018 |
Walker EA, Mitchell D, Terejanu GA, Heyden A. Identifying Active Sites of the Water–Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty Acs Catalysis. 8: 3990-3998. DOI: 10.1021/Acscatal.7B03531 |
0.47 |
|
| 2018 |
Chowdhury AJ, Yang W, Walker E, Mamun O, Heyden A, Terejanu GA. Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning The Journal of Physical Chemistry C. 122: 28142-28150. DOI: 10.1021/Acs.Jpcc.8B09284 |
0.448 |
|
| 2017 |
Dolgopolova EA, Brandt AJ, Ejegbavwo O, Duke AS, Maddumapatabandi TD, Galhenage RP, Larson BW, Reid O, Ammal SC, Heyden A, Chandrashekhar M, Stavila V, Chen DA, Shustova NB. Electronic Properties of Bimetallic Metal-Organic Frameworks (MOFs): Tailoring Density of Electronic States Through MOF Modularity. Journal of the American Chemical Society. PMID 28316244 DOI: 10.1021/Jacs.7B01125 |
0.318 |
|
| 2017 |
Duke AS, Xie K, Brandt AJ, Maddumapatabandi TD, Ammal SC, Heyden A, Monnier JR, Chen DA. Understanding Active Sites in the Water–Gas Shift Reaction for Pt–Re Catalysts on Titania Acs Catalysis. 7: 2597-2606. DOI: 10.1021/Acscatal.7B00086 |
0.412 |
|
| 2017 |
Mamun O, Saleheen M, Bond JQ, Heyden A. Importance of Angelica Lactone Formation in the Hydrodeoxygenation of Levulinic Acid to γ-Valerolactone over a Ru(0001) Model Surface The Journal of Physical Chemistry C. 121: 18746-18761. DOI: 10.1021/Acs.Jpcc.7B06369 |
0.407 |
|
| 2017 |
Abdelrahman OA, Heyden A, Bond JQ. Microkinetic analysis of C3–C5 ketone hydrogenation over supported Ru catalysts Journal of Catalysis. 348: 59-74. DOI: 10.1016/J.Jcat.2017.01.022 |
0.378 |
|
| 2017 |
Ammal SC, Heyden A. Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction Chemie Ingenieur Technik. 89: 1343-1349. DOI: 10.1002/Cite.201700046 |
0.51 |
|
| 2016 |
Faheem M, Saleheen M, Lu J, Heyden A. Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases Catalysis Science & Technology. 6: 8242-8256. DOI: 10.1039/C6Cy02111E |
0.398 |
|
| 2016 |
Ammal SC, Heyden A. Water-Gas Shift Activity of Atomically Dispersed Cationic Platinum versus Metallic Platinum Clusters on Titania Supports Acs Catalysis. 7: 301-309. DOI: 10.1021/Acscatal.6B02764 |
0.477 |
|
| 2016 |
Mamun O, Walker E, Faheem M, Bond JQ, Heyden A. Theoretical Investigation of the Hydrodeoxygenation of Levulinic Acid to γ-Valerolactone over Ru(0001) Acs Catalysis. 7: 215-228. DOI: 10.1021/Acscatal.6B02548 |
0.437 |
|
| 2016 |
Lu J, Wang M, Zhang X, Heyden A, Wang F. β-O-4 Bond Cleavage Mechanism for Lignin Model Compounds over Pd Catalysts Identified by Combination of First-Principles Calculations and Experiments Acs Catalysis. 6: 5589-5598. DOI: 10.1021/Acscatal.6B00502 |
0.366 |
|
| 2016 |
Walker E, Ammal SC, Terejanu GA, Heyden A. Uncertainty Quantification Framework Applied to the Water-Gas Shift Reaction over Pt-Based Catalysts Journal of Physical Chemistry C. 120: 10328-10339. DOI: 10.1021/Acs.Jpcc.6B01348 |
0.49 |
|
| 2016 |
Behtash S, Lu J, Mamun O, Williams CT, Monnier JR, Heyden A. Solvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalyst Journal of Physical Chemistry C. 120: 2724-2736. DOI: 10.1021/Acs.Jpcc.5B10419 |
0.444 |
|
| 2016 |
Behtash S, Lu J, Walker E, Mamun O, Heyden A. Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model Journal of Catalysis. 333: 171-183. DOI: 10.1016/J.Jcat.2015.10.027 |
0.38 |
|
| 2015 |
Ammal SC, Heyden A. Reaction kinetics of the electrochemical oxidation of CO and syngas fuels on a Sr2Fe1.5Mo0.5O6-δ perovskite anode Journal of Materials Chemistry A. 3: 21618-21629. DOI: 10.1039/C5Ta05056A |
0.453 |
|
| 2015 |
Behtash S, Lu J, Williams CT, Monnier JR, Heyden A. Effect of palladium surface structure on the hydrodeoxygenation of propanoic acid: Identification of active sites Journal of Physical Chemistry C. 119: 1928-1942. DOI: 10.1021/Jp511618U |
0.449 |
|
| 2015 |
Lu J, Behtash S, Mamun O, Heyden A. Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst Acs Catalysis. 5: 2423-2435. DOI: 10.1021/Cs5016244 |
0.482 |
|
| 2015 |
Duke AS, Dolgopolova EA, Galhenage RP, Ammal SC, Heyden A, Smith MD, Chen DA, Shustova NB. Active Sites in Copper-Based Metal-Organic Frameworks: Understanding Substrate Dynamics, Redox Processes, and Valence-Band Structure Journal of Physical Chemistry C. 119: 27457-27466. DOI: 10.1021/Acs.Jpcc.5B08053 |
0.356 |
|
| 2015 |
Duke AS, Galhenage RP, Tenney SA, Ammal SC, Heyden A, Sutter P, Chen DA. In Situ Ambient Pressure X-ray Photoelectron Spectroscopy Studies of Methanol Oxidation on Pt(111) and Pt-Re Alloys Journal of Physical Chemistry C. 119: 23082-23093. DOI: 10.1021/Acs.Jpcc.5B07625 |
0.455 |
|
| 2015 |
Lugo-José YK, Behtash S, Nicholson M, Monnier JR, Heyden A, Williams CT. Unraveling the mechanism of propanoic acid hydrodeoxygenation on palladium using deuterium kinetic isotope effects Journal of Molecular Catalysis a: Chemical. 406: 85-93. DOI: 10.1016/J.Molcata.2015.05.019 |
0.345 |
|
| 2015 |
Abdelrahman OA, Luo HY, Heyden A, Román-Leshkov Y, Bond JQ. Toward rational design of stable, supported metal catalysts for aqueous-phase processing: Insights from the hydrogenation of levulinic acid Journal of Catalysis. 329: 10-21. DOI: 10.1016/J.Jcat.2015.04.026 |
0.428 |
|
| 2015 |
Lu J, Faheem M, Behtash S, Heyden A. Theoretical investigation of the decarboxylation and decarbonylation mechanism of propanoic acid over a Ru(0 0 0 1) model surface Journal of Catalysis. 324: 14-24. DOI: 10.1016/J.Jcat.2015.01.005 |
0.44 |
|
| 2015 |
Lu J, Heyden A. Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru(0 0 0 1) model surface Journal of Catalysis. 321: 39-50. DOI: 10.1016/J.Jcat.2014.11.003 |
0.345 |
|
| 2014 |
Faheem M, Heyden A. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces. Journal of Chemical Theory and Computation. 10: 3354-68. PMID 26588304 DOI: 10.1021/Ct500211W |
0.41 |
|
| 2014 |
Pezeshki S, Davis C, Heyden A, Lin H. Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites. Journal of Chemical Theory and Computation. 10: 4765-76. PMID 26584363 DOI: 10.1021/Ct500553X |
0.315 |
|
| 2014 |
Suthirakun S, Ammal SC, Muñoz-García AB, Xiao G, Chen F, zur Loye HC, Carter EA, Heyden A. Theoretical investigation of H2 oxidation on the Sr2Fe(1.5)Mo(0.5)O6 (001) perovskite surface under anodic solid oxide fuel cell conditions. Journal of the American Chemical Society. 136: 8374-86. PMID 24826843 DOI: 10.1021/Ja502629J |
0.727 |
|
| 2014 |
Lugo-José YK, Monnier JR, Heyden A, Williams CT. Hydrodeoxygenation of propanoic acid over silica-supported palladium: Effect of metal particle size Catalysis Science and Technology. 4: 3909-3916. DOI: 10.1039/C4Cy00605D |
0.362 |
|
| 2014 |
Behtash S, Lu J, Heyden A. Theoretical investigation of the hydrodeoxygenation of methyl propionate over Pd (111) model surfaces Catalysis Science and Technology. 4: 3981-3992. DOI: 10.1039/C4Cy00511B |
0.337 |
|
| 2014 |
Bugaris DE, Hodges JP, Huq A, Chance WM, Heyden A, Chen F, Loye HCZ. Investigation of the high-temperature redox chemistry of Sr 2Fe1.5Mo0.5O6-δvia in situ neutron diffraction Journal of Materials Chemistry A. 2: 4045-4054. DOI: 10.1039/C3Ta14913G |
0.334 |
|
| 2014 |
Behtash S, Lu J, Faheem M, Heyden A. Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces Green Chemistry. 16: 605-616. DOI: 10.1039/C3Gc41368C |
0.408 |
|
| 2014 |
Walker E, Ammal SC, Suthirakun S, Chen F, Terejanu GA, Heyden A. Mechanism of Sulfur Poisoning of Sr2Fe1.5Mo0.5O6-δ Perovskite Anode under Solid Oxide Fuel Cell Conditions The Journal of Physical Chemistry C. 118: 23545-23552. DOI: 10.1021/Jp507593K |
0.733 |
|
| 2014 |
Aranifard S, Ammal SC, Heyden A. On the importance of the associative carboxyl mechanism for the water-gas shift reaction at Pt/CeO2 interface sites Journal of Physical Chemistry C. 118: 6314-6323. DOI: 10.1021/Jp5000649 |
0.733 |
|
| 2014 |
Ammal SC, Heyden A. Water-gas shift catalysis at corner atoms of pt clusters in contact with a TiO2 (110) support surface Acs Catalysis. 4: 3654-3662. DOI: 10.1021/Cs5009706 |
0.52 |
|
| 2014 |
Abdelrahman OA, Heyden A, Bond JQ. Analysis of kinetics and reaction pathways in the aqueous-phase hydrogenation of levulinic acid to form γ-Valerolactone over Ru/C Acs Catalysis. 4: 1171-1181. DOI: 10.1021/Cs401177P |
0.362 |
|
| 2014 |
Suthirakun S, Xiao G, Ammal SC, Chen F, Zur Loye HC, Heyden A. Rational design of mixed ionic and electronic conducting perovskite oxides for solid oxide fuel cell anode materials: A case study for doped SrTiO 3 Journal of Power Sources. 245: 875-885. DOI: 10.1016/J.Jpowsour.2013.07.040 |
0.686 |
|
| 2014 |
Aranifard S, Ammal SC, Heyden A. On the importance of metal-oxide interface sites for the water-gas shift reaction over Pt/CeO2 catalysts Journal of Catalysis. 309: 314-324. DOI: 10.1016/J.Jcat.2013.10.012 |
0.74 |
|
| 2013 |
Xiao G, Nuansaeng S, Zhang L, Suthirakun S, Heyden A, Loye Hz, Chen F. Enhanced reducibility and conductivity of Na/K-doped SrTi0.8Nb0.2O3 Journal of Materials Chemistry A. 1: 10546. DOI: 10.1039/C3Ta11631J |
0.665 |
|
| 2013 |
Ammal SC, Heyden A. Origin of the unique activity of Pt/TiO2 catalysts for the water-gas shift reaction Journal of Catalysis. 306: 78-90. DOI: 10.1016/J.Jcat.2013.06.014 |
0.527 |
|
| 2013 |
Lu J, Behtash S, Faheem M, Heyden A. Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(1 1 1) model surfaces based on parameters obtained from first principles Journal of Catalysis. 305: 56-66. DOI: 10.1016/J.Jcat.2013.04.026 |
0.393 |
|
| 2012 |
Ammal SC, Heyden A. Combined DFT and microkinetic modeling study of hydrogen oxidation at the Ni/YSZ anode of solid oxide fuel cells Journal of Physical Chemistry Letters. 3: 2767-2772. DOI: 10.1021/Jz301132B |
0.388 |
|
| 2012 |
Faheem M, Suthirakun S, Heyden A. New implicit solvation scheme for solid surfaces Journal of Physical Chemistry C. 116: 22458-22462. DOI: 10.1021/Jp308212H |
0.753 |
|
| 2012 |
Galhenage RP, Ammal SC, Yan H, Duke AS, Tenney SA, Heyden A, Chen DA. Nucleation, growth, and adsorbate-induced changes in composition for Co-Au bimetallic clusters on TiO2 Journal of Physical Chemistry C. 116: 24616-24629. DOI: 10.1021/Jp307888P |
0.319 |
|
| 2012 |
Aranifard S, Ammal SC, Heyden A. Nature of Pt n/CeO 2 (111) surface under water-gas shift reaction conditions: A constrained ab initio thermodynamics study Journal of Physical Chemistry C. 116: 9029-9042. DOI: 10.1021/jp300515b |
0.415 |
|
| 2012 |
Suthirakun S, Ammal SC, Xiao G, Chen F, Huang K, Zur Loye HC, Heyden A. Obtaining mixed ionic/electronic conductivity in perovskite oxides in a reducing environment: A computational prediction for doped SrTiO3 Solid State Ionics. 228: 37-45. DOI: 10.1016/J.Ssi.2012.09.013 |
0.693 |
|
| 2012 |
Xiao G, Jin C, Liu Q, Heyden A, Chen F. Ni modified ceramic anodes for solid oxide fuel cells Journal of Power Sources. 201: 43-48. DOI: 10.1016/J.Jpowsour.2011.10.103 |
0.321 |
|
| 2011 |
Suthirakun S, Ammal SC, Xiao G, Chen F, Zur Loye HC, Heyden A. Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.205102 |
0.691 |
|
| 2011 |
Ammal SC, Heyden A. Correction to “Nature of Ptn/TiO2(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study” The Journal of Physical Chemistry C. 116: 1624-1624. DOI: 10.1021/Jp211501P |
0.375 |
|
| 2011 |
Ammal SC, Heyden A. Nature of Ptn/TiO2(110) interface under water-gas shift reaction conditions: A constrained ab initio thermodynamics study Journal of Physical Chemistry C. 115: 19246-19259. DOI: 10.1021/Jp2058723 |
0.5 |
|
| 2011 |
Ammal SC, Aranifard S, Heyden A. Multiscale modeling of the water-gas shift reaction at the three phase boundary of Pt/TiO 2 and Pt/CeO 2 catalysts 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings. |
0.426 |
|
| 2010 |
Ammal SC, Heyden A. Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study. The Journal of Chemical Physics. 133: 164703. PMID 21033815 DOI: 10.1063/1.3497037 |
0.426 |
|
| 2010 |
Tenney SA, Ratliff JS, Roberts CC, He W, Ammal SC, Heyden A, Chen DA. Adsorbate-induced changes in the surface composition of bimetallic clusters: Pt-Au on TiO2(110) Journal of Physical Chemistry C. 114: 21652-21663. DOI: 10.1021/Jp108939H |
0.438 |
|
| 2009 |
Ammal SC, Heyden A. Theoretical investigation of water-gas shift reaction at the three-phase boundary of TiO2 supported metal clusters Acs National Meeting Book of Abstracts. |
0.358 |
|
| 2007 |
Heyden A, Lin H, Truhlar DG. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations. The Journal of Physical Chemistry. B. 111: 2231-41. PMID 17288477 DOI: 10.1021/Jp0673617 |
0.305 |
|
| 2007 |
Hansen N, Heyden A, Bell AT, Keil FJ. A reaction mechanism for the nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5 Journal of Physical Chemistry C. 111: 2092-2101. DOI: 10.1021/Jp065574Q |
0.321 |
|
| 2007 |
Hansen N, Heyden A, Bell AT, Keil FJ. Microkinetic modeling of nitrous oxide decomposition on dinuclear oxygen bridged iron sites in Fe-ZSM-5 Journal of Catalysis. 248: 213-225. DOI: 10.1016/J.Jcat.2007.03.015 |
0.305 |
|
| 2006 |
Heyden A, Hansen N, Bell AT, Keil FJ. Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: a comprehensive DFT study. The Journal of Physical Chemistry. B. 110: 17096-114. PMID 16928005 DOI: 10.1021/Jp062814T |
0.421 |
|
| 2005 |
Heyden A, Peters B, Bell AT, Keil FJ. Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5. The Journal of Physical Chemistry. B. 109: 1857-73. PMID 16851168 DOI: 10.1021/Jp040549A |
0.445 |
|
| 2005 |
Heyden A, Bell AT, Keil FJ. Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 based on parameters obtained from first-principles calculations Journal of Catalysis. 233: 26-35. DOI: 10.1016/J.Jcat.2005.04.003 |
0.381 |
|
| 2004 |
Heyden A, Peters B, Bell AT, Keil FJ. Determination of the active center and reaction path in the dissociation of N2O in Fe-ZSM-5 Chemie-Ingenieur-Technik. 76: 1263-1264. DOI: 10.1002/Cite.200490114 |
0.301 |
|
| 2002 |
Heyden A, Düren T, Keil FJ. Study of molecular shape and non-ideality effects on mixture adsorption isotherms of small molecules in carbon nanotubes: A grand canonical Monte Carlo simulation study Chemical Engineering Science. 57: 2439-2448. DOI: 10.1016/S0009-2509(02)00131-8 |
0.311 |
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| Show low-probability matches. |