| Year |
Citation |
Score |
| 2018 |
Wang C, Tharval A, Kitchin JR. A density functional theory parameterised neural network model of zirconia Molecular Simulation. 44: 623-630. DOI: 10.1080/08927022.2017.1420185 |
0.339 |
|
| 2018 |
Gao T, Kitchin JR. Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics Catalysis Today. 312: 132-140. DOI: 10.1016/J.Cattod.2018.03.045 |
0.401 |
|
| 2018 |
Thirumalai H, Kitchin JR. Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory Topics in Catalysis. 61: 462-474. DOI: 10.1007/S11244-018-0899-0 |
0.37 |
|
| 2017 |
Saravanan K, Kitchin JR, von Lilienfeld OA, Keith JA. Alchemical Predictions for Computational Catalysis: Potential and Limitations. The Journal of Physical Chemistry Letters. PMID 28938798 DOI: 10.1021/Acs.Jpclett.7B01974 |
0.355 |
|
| 2017 |
Boes JR, Kitchin JR. Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations The Journal of Physical Chemistry C. 121: 3479-3487. DOI: 10.1021/Acs.Jpcc.6B12752 |
0.339 |
|
| 2016 |
Xu Z, Salvador PA, Kitchin JR. First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: TiO2 on (Sr,Ba)TiO3. Acs Applied Materials & Interfaces. PMID 28004912 DOI: 10.1021/Acsami.6B11791 |
0.323 |
|
| 2016 |
Deshpande S, Kitchin JR, Viswanathan V. Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction Acs Catalysis. 6: 5251-5259. DOI: 10.1021/Acscatal.6B00509 |
0.348 |
|
| 2016 |
Thirumalai H, Kitchin JR. The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111) Surface Science. 650: 196-202. DOI: 10.1016/J.Susc.2015.10.001 |
0.413 |
|
| 2016 |
Boes JR, Groenenboom MC, Keith JA, Kitchin JR. Neural network and ReaxFF comparison for Au properties International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25115 |
0.304 |
|
| 2015 |
Xu Z, Kitchin JR. Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs. Physical Chemistry Chemical Physics : Pccp. 17: 28943-9. PMID 26455918 DOI: 10.1039/C5Cp04840K |
0.339 |
|
| 2015 |
Xu Z, Joshi YV, Raman S, Kitchin JR. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method. The Journal of Chemical Physics. 142: 144701. PMID 25877590 DOI: 10.1063/1.4916823 |
0.359 |
|
| 2015 |
Xu Z, Kitchin JR. Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides. The Journal of Chemical Physics. 142: 104703. PMID 25770553 DOI: 10.1063/1.4914093 |
0.43 |
|
| 2015 |
Xu Z, Rossmeisl J, Kitchin JR. A linear response DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides Journal of Physical Chemistry C. 119: 4827-4833. DOI: 10.1021/Jp511426Q |
0.379 |
|
| 2015 |
Gumuslu G, Kondratyuk P, Boes JR, Morreale B, Miller JB, Kitchin JR, Gellman AJ. Correlation of electronic structure with catalytic activity: H2-D2 exchange across CuxPd1- x composition space Acs Catalysis. 5: 3137-3147. DOI: 10.1021/Cs501586T |
0.325 |
|
| 2015 |
Boes JR, Gumuslu G, Miller JB, Gellman AJ, Kitchin JR. Estimating bulk-composition-dependent H2 adsorption energies on CuxPd1- x alloy (111) surfaces Acs Catalysis. 5: 1020-1026. DOI: 10.1021/Cs501585K |
0.407 |
|
| 2015 |
Curnan MT, Kitchin JR. Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals Journal of Physical Chemistry C. 119: 21060-21071. DOI: 10.1021/Acs.Jpcc.5B05338 |
0.339 |
|
| 2014 |
Mehta P, Salvador PA, Kitchin JR. Identifying potential BO2 oxide polymorphs for epitaxial growth candidates. Acs Applied Materials & Interfaces. 6: 3630-9. PMID 24503034 DOI: 10.1021/Am4059149 |
0.309 |
|
| 2014 |
Xu Z, Kitchin JR. Probing the coverage dependence of site and adsorbate configurational correlations on (111) surfaces of late transition metals Journal of Physical Chemistry C. 118: 25597-25602. DOI: 10.1021/Jp508805H |
0.435 |
|
| 2014 |
Curnan MT, Kitchin JR. Effects of concentration, crystal structure, magnetism, and electronic structure method on first-principles oxygen vacancy formation energy trends in perovskites Journal of Physical Chemistry C. 118: 28776-28790. DOI: 10.1021/Jp507957N |
0.377 |
|
| 2014 |
Xu Z, Kitchin JR. Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces Catalysis Communications. 52: 60-64. DOI: 10.1016/J.Catcom.2013.10.028 |
0.451 |
|
| 2014 |
Miller SD, Pushkarev VV, Gellman AJ, Kitchin JR. Simulating temperature programmed desorption of oxygen on Pt(111) using DFT derived coverage dependent desorption barriers Topics in Catalysis. 57: 106-117. DOI: 10.1007/S11244-013-0166-3 |
0.412 |
|
| 2013 |
Calle-Vallejo F, Inoglu NG, Su HY, Martínez JI, Man IC, Koper MTM, Kitchin JR, Rossmeisl J. Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides Chemical Science. 4: 1245-1249. DOI: 10.1039/C2Sc21601A |
0.389 |
|
| 2012 |
Akhade SA, Kitchin JR. Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces. The Journal of Chemical Physics. 137: 084703. PMID 22938255 DOI: 10.1063/1.4746117 |
0.425 |
|
| 2012 |
Chao R, Munprom R, Petrova R, Gerdes K, Kitchin JR, Salvador PA. Structure and relative thermal stability of mesoporous (La, Sr) MnO 3powders prepared using evaporation-induced self-assembly methods Journal of the American Ceramic Society. 95: 2339-2346. DOI: 10.1111/J.1551-2916.2012.05236.X |
0.312 |
|
| 2012 |
Alesi WR, Kitchin JR. Evaluation of a primary amine-functionalized ion-exchange resin for CO 2 capture Industrial and Engineering Chemistry Research. 51: 6907-6915. DOI: 10.1021/Ie300452C |
0.304 |
|
| 2012 |
Landon J, Demeter E, Inoǧlu N, Keturakis C, Wachs IE, Vasić R, Frenkel AI, Kitchin JR. Spectroscopic characterization of mixed Fe-Ni oxide electrocatalysts for the oxygen evolution reaction in alkaline electrolytes Acs Catalysis. 2: 1793-1801. DOI: 10.1021/Cs3002644 |
0.323 |
|
| 2012 |
Kitchin J. Preface: Trends in Computational Catalysis Topics in Catalysis. 55: 227-228. DOI: 10.1007/S11244-012-9808-0 |
0.387 |
|
| 2011 |
Akhade SA, Kitchin JR. Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites. The Journal of Chemical Physics. 135: 104702. PMID 21932913 DOI: 10.1063/1.3631948 |
0.341 |
|
| 2011 |
Miller SD, Inoğlu N, Kitchin JR. Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces. The Journal of Chemical Physics. 134: 104709. PMID 21405186 DOI: 10.1063/1.3561287 |
0.46 |
|
| 2011 |
Inoǧlu N, Kitchin JR. Identification of sulfur-tolerant bimetallic surfaces using dft parametrized models and atomistic thermodynamics Acs Catalysis. 1: 399-407. DOI: 10.1021/Cs200039T |
0.425 |
|
| 2011 |
Man IC, Su H, Calle‐Vallejo F, Hansen HA, Martínez JI, Inoglu NG, Kitchin J, Jaramillo TF, Nørskov JK, Rossmeisl J. Cover Picture: Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces (ChemCatChem 7/2011) Chemcatchem. 3: 1085-1085. DOI: 10.1002/Cctc.201190027 |
0.33 |
|
| 2011 |
Man IC, Su HY, Calle-Vallejo F, Hansen HA, Martínez JI, Inoglu NG, Kitchin J, Jaramillo TF, Nørskov JK, Rossmeisl J. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Chemcatchem. 3: 1159-1165. DOI: 10.1002/Cctc.201000397 |
0.394 |
|
| 2010 |
Alesi WR, Gray M, Kitchin JR. CO(2) adsorption on supported molecular amidine systems on activated carbon. Chemsuschem. 3: 948-56. PMID 20730982 DOI: 10.1002/Cssc.201000056 |
0.321 |
|
| 2010 |
Inoǧlu N, Kitchin JR. Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.045414 |
0.459 |
|
| 2010 |
Inoǧlu N, Kitchin JR. New solid-state table: Estimating d-band characteristics for transition metal atoms Molecular Simulation. 36: 633-638. DOI: 10.1080/08927022.2010.481794 |
0.426 |
|
| 2009 |
Tierney HL, Baber AE, Kitchin JR, Sykes EC. Hydrogen dissociation and spillover on individual isolated palladium atoms. Physical Review Letters. 103: 246102. PMID 20366214 DOI: 10.1103/Physrevlett.103.246102 |
0.356 |
|
| 2009 |
Han JW, Kitchin JR, Sholl DS. Step decoration of chiral metal surfaces. The Journal of Chemical Physics. 130: 124710. PMID 19334875 DOI: 10.1063/1.3096964 |
0.409 |
|
| 2009 |
Kitchin JR. Correlations in coverage-dependent atomic adsorption energies on Pd(111) Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.205412 |
0.386 |
|
| 2009 |
Miller SD, Kitchin JR. Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces Molecular Simulation. 35: 920-927. DOI: 10.1080/08927020902833137 |
0.394 |
|
| 2009 |
Inolu N, Kitchin JR. Sulphur poisoning of water-gas shift catalysts: Site blocking and electronic structure modification Molecular Simulation. 35: 936-941. DOI: 10.1080/08927020902833129 |
0.445 |
|
| 2009 |
Miller SD, Kitchin JR. Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(1 1 1) surfaces through adsorbate-induced surface electronic structure effects Surface Science. 603: 794-801. DOI: 10.1016/J.Susc.2009.01.021 |
0.457 |
|
| 2009 |
Inoǧlu N, Kitchin JR. Atomistic thermodynamics study of the adsorption and the effects of water-gas shift reactants on Cu catalysts under reaction conditions Journal of Catalysis. 261: 188-194. DOI: 10.1016/J.Jcat.2008.11.020 |
0.411 |
|
| 2008 |
Kitchin JR, Reuter K, Scheffler M. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3 Pd(111) in oxygen atmospheres Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075437 |
0.408 |
|
| 2005 |
Nørskov JK, Bligaard T, Logadottir A, Kitchin JR, Chen JG, Pandelov S, Stimming U. Trends in the exchange current for hydrogen evolution Journal of the Electrochemical Society. 152: J23-J26. DOI: 10.1149/1.1856988 |
0.355 |
|
| 2005 |
Kitchin JR, Nørskov JK, Barteau MA, Chen JG. Trends in the chemical properties of early transition metal carbide surfaces: A density functional study Catalysis Today. 105: 66-73. DOI: 10.1016/J.Cattod.2005.04.008 |
0.609 |
|
| 2004 |
Kitchin JR, Nørskov JK, Barteau MA, Chen JG. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. Physical Review Letters. 93: 156801. PMID 15524919 DOI: 10.1103/Physrevlett.93.156801 |
0.589 |
|
| 2004 |
Kitchin JR, Nørskov JK, Barteau MA, Chen JG. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. The Journal of Chemical Physics. 120: 10240-6. PMID 15268048 DOI: 10.1063/1.1737365 |
0.609 |
|
| 2004 |
Kitchin JR, Nørskov JK, Barteau MA, Chen JG. Role of strain and ligand effects in the modification of the electronic and chemical Properties of bimetallic surfaces Physical Review Letters. 93: 156801-1-156801-4. DOI: 10.1103/PhysRevLett.93.156801 |
0.477 |
|
| 2004 |
Kitchin JR, Nørskov JK, Barteau MA, Chen JG. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals Journal of Chemical Physics. 120: 10240-10246. DOI: 10.1063/1.1737365 |
0.523 |
|
| 2004 |
Mhadeshwar AB, Kitchin JR, Barteau MA, Vlachos DG. The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant reaction intermediate of NH 3 decomposition on RU Catalysis Letters. 96: 13-22. DOI: 10.1023/B:Catl.0000029523.22277.E1 |
0.53 |
|
| 2004 |
Nørskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, Jónsson H. Origin of the overpotential for oxygen reduction at a fuel-cell cathode Journal of Physical Chemistry B. 108: 17886-17892. DOI: 10.1021/Jp047349J |
0.388 |
|
| 2003 |
Kitchin JR, Barteau MA, Chen JG. A comparison of gold and molybdenum nanoparticles on TiO2(1 1 0) 1 × 2 reconstructed single crystal surfaces Surface Science. 526: 323-331. DOI: 10.1016/S0039-6028(02)02679-1 |
0.493 |
|
| 2003 |
Kitchin JR, Khan NA, Barteau MA, Chen JG, Yakshinskiy B, Madey TE. Elucidation of the active surface and origin of the weak metal-hydrogen bond on Ni/Pt(1 1 1) bimetallic surfaces: A surface science and density functional theory study Surface Science. 544: 295-308. DOI: 10.1016/J.Susc.2003.09.007 |
0.573 |
|
| 2003 |
McCormick JR, Kitchin JR, Barteau MA, Chen JG. A four-point probe correlation of oxygen sensitivity to changes in surface resistivity of TiO2(0 0 1) and Pd-modified TiO2(0 0 1) Surface Science. 545: L741-L746. DOI: 10.1016/J.Susc.2003.08.041 |
0.544 |
|
| 2002 |
Song IK, Kitchin JR, Barteau MA. H3PW12O40-functionalized tip for scanning tunneling microscopy. Proceedings of the National Academy of Sciences of the United States of America. 99: 6471-5. PMID 11904387 DOI: 10.1073/Pnas.072514399 |
0.522 |
|
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