| High-performance transition metal–doped Pt3Ni octahedra for oxygen reduction reaction X Huang, Z Zhao, L Cao, Y Chen, E Zhu, Z Lin, M Li, A Yan, A Zettl, ... Science 348 (6240), 1230-1234, 2015 | 1167 | 2015 |
| A high-throughput infrastructure for density functional theory calculations A Jain, G Hautier, CJ Moore, SP Ong, CC Fischer, T Mueller, KA Persson, ... Computational Materials Science 50 (8), 2295-2310, 2011 | 663 | 2011 |
| Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory G Hautier, CC Fischer, A Jain, T Mueller, G Ceder Chemistry of Materials 22 (12), 3762-3767, 2010 | 442 | 2010 |
| Machine learning in materials science: Recent progress and emerging applications T Mueller, AG Kusne, R Ramprasad Rev. Comput. Chem. 29, 2016 | 245 | 2016 |
| Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing T Mueller, G Hautier, A Jain, G Ceder Chemistry of Materials 23 (17), 3854-3862, 2011 | 219 | 2011 |
| A density functional theory study of hydrogen adsorption in MOF-5 T Mueller, G Ceder The Journal of Physical Chemistry B 109 (38), 17974-17983, 2005 | 199 | 2005 |
| Bayesian approach to cluster expansions T Mueller, G Ceder Physical Review B 80 (2), 024103, 2009 | 91 | 2009 |
| Ab initio prediction of ordered ground-state structures in ZrO 2-Y 2 O 3 A Predith, G Ceder, C Wolverton, K Persson, T Mueller Physical Review B 77 (14), 144104, 2008 | 88 | 2008 |
| Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles T Mueller, G Ceder ACS nano 4 (10), 5647, 2010 | 79 | 2010 |
| Designing multielectron lithium-ion phosphate cathodes by mixing transition metals G Hautier, A Jain, T Mueller, C Moore, SP Ong, G Ceder Chemistry of Materials 25 (10), 2064-2074, 2013 | 78 | 2013 |
| Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles Q Jia, Z Zhao, L Cao, J Li, S Ghoshal, V Davies, E Stavitski, K Attenkofer, ... Nano letters 18 (2), 798-804, 2018 | 77 | 2018 |
| Efficient generation of generalized Monkhorst-Pack grids through the use of informatics P Wisesa, KA McGill, T Mueller Physical Review B 93 (15), 155109, 2016 | 75 | 2016 |
| Effective interactions between the NH bond orientations in lithium imide and a proposed ground-state structure T Mueller, G Ceder Physical Review B 74 (13), 134104, 2006 | 73 | 2006 |
| Low-Overpotential Electroreduction of Carbon Monoxide Using Copper Nanowires D Raciti, L Cao, KJT Livi, PF Rottmann, X Tang, C Li, Z Hicks, KH Bowen, ... ACS Catalysis 2017 (7), 4467–4472, 2017 | 70 | 2017 |
| Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires L Cao, D Raciti, C Li, KJT Livi, PF Rottmann, KJ Hemker, T Mueller, ... ACS Cataylsis 2017 (7), 8578–8587, 2017 | 68 | 2017 |
| Cluster expansion and optimization of thermal conductivity in SiGe nanowires MKY Chan, J Reed, D Donadio, T Mueller, YS Meng, G Galli, G Ceder Physical Review B 81 (17), 174303, 2010 | 48 | 2010 |
| Ensemble Effect in Bimetallic Electrocatalysts for CO2 Reduction Y Wang, L Cao, NJ Libretto, X Li, C Li, Y Wang, C He, J Lee, J Gregg, ... Journal of the American Chemical Society, 2019 | 46 | 2019 |
| Exact expressions for structure selection in cluster expansions T Mueller, G Ceder Physical Review B 82 (18), 184107, 2010 | 45 | 2010 |
| Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt–Ni Nanoparticles L Cao, T Mueller Nano Letters 16 (12), 7748-7754, 2016 | 44 | 2016 |
| Machine learning for interatomic potential models T Mueller, A Hernandez, C Wang The Journal of Chemical Physics 152 (5), 050902, 2020 | 42 | 2020 |
