The ReaxFF reactive force-field: development, applications and future directions TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ... npj Computational Materials 2 (1), 1-14, 2016 | 1773 | 2016 |
Beyond fossil fuel–driven nitrogen transformations JG Chen, RM Crooks, LC Seefeldt, KL Bren, RM Bullock, ... Science 360 (6391), eaar6611, 2018 | 1599 | 2018 |
Catalysts for nitrogen reduction to ammonia SL Foster, SIP Bakovic, RD Duda, S Maheshwari, RD Milton, SD Minteer, ... Nature Catalysis 1 (7), 490-500, 2018 | 1185 | 2018 |
Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps. X Nie, MR Esopi, MJ Janik, A Asthagiri Angewandte Chemie International Edition 52 (9), 2013 | 997 | 2013 |
Facet Dependence of CO2 Reduction Paths on Cu Electrodes W Luo, X Nie, MJ Janik, A Asthagiri Acs Catalysis 6 (1), 219-229, 2016 | 493 | 2016 |
A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt M Neurock, M Janik, A Wieckowski Faraday discussions 140, 363-378, 2009 | 481 | 2009 |
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt (111) J Rossmeisl, JK Nørskov, CD Taylor, MJ Janik, M Neurock The Journal of Physical Chemistry B 110 (43), 21833-21839, 2006 | 477 | 2006 |
Reaction mechanisms of CO2 electrochemical reduction on Cu (1 1 1) determined with density functional theory X Nie, W Luo, MJ Janik, A Asthagiri Journal of catalysis 312, 108-122, 2014 | 468 | 2014 |
Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning NJ O’Connor, ASM Jonayat, MJ Janik, TP Senftle Nature Catalysis 1 (7), 531-539, 2018 | 302 | 2018 |
Co‐adsorption of cations as the cause of the apparent pH dependence of hydrogen adsorption on a stepped platinum single‐crystal electrode X Chen, IT McCrum, KA Schwarz, MJ Janik, MTM Koper Angewandte Chemie International Edition 56 (47), 15025-15029, 2017 | 270 | 2017 |
First-principles analysis of the initial electroreduction steps of oxygen over Pt (111) MJ Janik, CD Taylor, M Neurock Journal of the Electrochemical Society 156 (1), B126, 2008 | 269 | 2008 |
Methane Activation and Oxygen Vacancy Formation over CeO2 and Zr, Pd Substituted CeO2 Surfaces AD Mayernick, MJ Janik The Journal of Physical Chemistry C 112 (38), 14955-14964, 2008 | 219 | 2008 |
Activity and Selectivity Control in CO2 Electroreduction to Multicarbon Products over CuOx Catalysts via Electrolyte Design D Gao, IT McCrum, S Deo, YW Choi, F Scholten, W Wan, JG Chen, ... Acs catalysis 8 (11), 10012-10020, 2018 | 211 | 2018 |
Existence of an electrochemically inert CO population on Cu electrodes in alkaline pH CM Gunathunge, VJ Ovalle, Y Li, MJ Janik, MM Waegele ACS Catalysis 8 (8), 7507-7516, 2018 | 196 | 2018 |
Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol X Nie, X Jiang, H Wang, W Luo, MJ Janik, Y Chen, X Guo, C Song ACS Catalysis 8 (6), 4873-4892, 2018 | 196 | 2018 |
Methane oxidation on Pd–Ceria: A DFT study of the mechanism over PdxCe1− xO2, Pd, and PdO AD Mayernick, MJ Janik Journal of Catalysis 278 (1), 16-25, 2011 | 196 | 2011 |
Periodic trends of oxygen vacancy formation and C–H bond activation over transition metal-doped CeO2 (1 1 1) surfaces MD Krcha, AD Mayernick, MJ Janik Journal of catalysis 293, 103-115, 2012 | 175 | 2012 |
Mechanistic consequences of composition in acid catalysis by polyoxometalate keggin clusters J Macht, MJ Janik, M Neurock, E Iglesia Journal of the American Chemical Society 130 (31), 10369-10379, 2008 | 175 | 2008 |
Location, acid strength, and mobility of the acidic protons in Keggin 12-H3PW12O40: A combined solid-state NMR spectroscopy and DFT quantum chemical calculation study J Yang, MJ Janik, D Ma, A Zheng, M Zhang, M Neurock, RJ Davis, C Ye, ... Journal of the American Chemical Society 127 (51), 18274-18280, 2005 | 167 | 2005 |
pH and alkali cation effects on the Pt cyclic voltammogram explained using density functional theory IT McCrum, MJ Janik The Journal of Physical Chemistry C 120 (1), 457-471, 2016 | 165 | 2016 |