| Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials MM Melander, MJ Kuisma, TEK Christensen, K Honkala The Journal of chemical physics 150 (4), 041706, 2019 | 129 | 2019 |
| CLEASE: a versatile and user-friendly implementation of cluster expansion method JH Chang, D Kleiven, M Melander, J Akola, JM Garcia-Lastra, T Vegge Journal of Physics: Condensed Matter 31 (32), 325901, 2019 | 58 | 2019 |
| Implementation of constrained DFT for computing charge transfer rates within the projector augmented wave method M Melander, EO Jónsson, JJ Mortensen, T Vegge, JM García Lastra Journal of chemical theory and computation 12 (11), 5367-5378, 2016 | 56* | 2016 |
| Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study MM Kauppinen, MM Melander, AS Bazhenov, K Honkala ACS Catalysis 8 (12), 11633-11647, 2018 | 49 | 2018 |
| Coadsorption of NRR and HER intermediates determines the performance of Ru-N4 towards electrocatalytic N2 reduction T Wu, M Melander, K Honkala ACS Catalysis 12 (4), 2505–2512, 2022 | 48 | 2022 |
| Adiabatic and nonadiabatic charge transport in li–s batteries H Park, N Kumar, M Melander, T Vegge, JM Garcia Lastra, DJ Siegel Chemistry of Materials 30 (3), 915-928, 2018 | 33 | 2018 |
| Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces K Sakaushi, T Kumeda, S Hammes-Schiffer, MM Melander, O Sugino Physical Chemistry Chemical Physics 22 (35), 19401-19442, 2020 | 31 | 2020 |
| Removing external degrees of freedom from transition-state search methods using quaternions M Melander, K Laasonen, H Jonsson Journal of chemical theory and computation 11 (3), 1055-1062, 2015 | 30 | 2015 |
| Grand Canonical Rate Theory for Electrochemical and Electrocatalytic Systems I: General Formulation and Proton-coupled Electron Transfer Reactions MM Melander Journal of The Electrochemical Society 167 (11), 116518, 2020 | 28 | 2020 |
| Fe–Ni nanoparticles: A multiscale first-principles study to predict geometry, structure, and catalytic activity J Teeriniemi, M Melander, S Lipasti, R Hatz, K Laasonen The Journal of Physical Chemistry C 121 (3), 1667-1674, 2017 | 28 | 2017 |
| Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians MM Melander Current Opinion in Electrochemistry 29, 100749, 2021 | 25 | 2021 |
| CO Oxidation on the Au15Cu15 Cluster and the Role of Vacancies in the MgO(100) Support L Ma, M Melander, T Weckman, K Laasonen, J Akola The Journal of Physical Chemistry C 120 (47), 26747-26758, 2016 | 25 | 2016 |
| CO oxidation catalyzed by neutral and anionic Cu 20 clusters: relationship between charge and activity L Ma, M Melander, K Laasonen, J Akola Physical Chemistry Chemical Physics 17 (10), 7067-7076, 2015 | 25 | 2015 |
| Adiabatic versus non-adiabatic electron transfer at 2D electrode materials DQ Liu, M Kang, D Perry, CH Chen, G West, X Xia, S Chaudhuri, ... Nature Communications 12 (1), 7110, 2021 | 20 | 2021 |
| Oxidative dehydrogenation of ethanol on gold: Combination of kinetic experiments and computation approach to unravel the reaction mechanism E Behravesh, MM Melander, J Wärnå, T Salmi, K Honkala, DY Murzin Journal of Catalysis 394, 193-205, 2021 | 19 | 2021 |
| CO dissociation on iron nanoparticles: Size and geometry effects M Melander, V Latsa, K Laasonen The Journal of Chemical Physics 139 (16), 164320, 2013 | 19 | 2013 |
| Effect of magnetic states on the reactivity of an FCC (111) iron surface M Melander, K Laasonen, H Jonsson The Journal of Physical Chemistry C 118 (29), 15863-15873, 2014 | 15 | 2014 |
| Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters MM Kauppinen, V Korpelin, AM Verma, MM Melander, K Honkala The Journal of chemical physics 151 (16), 164302, 2019 | 14 | 2019 |
| Bismuth and CO coadsorption on platinum nanoparticles MC Figueiredo, M Melander, J Solla-Gullón, T Kallio, K Laasonen The Journal of Physical Chemistry C 118 (40), 23100-23110, 2014 | 14 | 2014 |
| Addressing dynamics at catalytic heterogeneous interfaces with DFT-MD: Anomalous temperature distributions from commonly used thermostats V Korpelin, T Kiljunen, MM Melander, MA Caro, HH Kristoffersen, ... The Journal of Physical Chemistry Letters 13 (11), 2644-2652, 2022 | 10 | 2022 |
