| 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), 2019 | 198 | 2019 |
| 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 | 120 | 2022 |
| 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 | 94 | 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 | 75* | 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 | 65 | 2018 |
| GPAW: An open Python package for electronic structure calculations JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ... The Journal of Chemical Physics 160 (9), 2024 | 61 | 2024 |
| Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians MM Melander Current Opinion in Electrochemistry 29, 100749, 2021 | 53 | 2021 |
| 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 | 52 | 2020 |
| 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 | 52 | 2020 |
| Cation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO2 reduction X Qin, HA Hansen, K Honkala, MM Melander Nature Communications 14 (1), 7607, 2023 | 42 | 2023 |
| Mechanistic origins of the pH dependency in Au-catalyzed glycerol electro-oxidation: insight from first-principles calculations AM Verma, L Laverdure, MM Melander, K Honkala ACS Catalysis 12 (1), 662-675, 2021 | 42 | 2021 |
| 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 | 39 | 2018 |
| 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 | 36 | 2021 |
| 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 | 35 | 2017 |
| Removing external degrees of freedom from transition-state search methods using quaternions M Melander, K Laasonen, H Jónsson Journal of chemical theory and computation 11 (3), 1055-1062, 2015 | 32 | 2015 |
| 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 | 31 | 2021 |
| Electrocatalytic rate constants from DFT simulations and theoretical models: Learning from each other F Dominguez-Flores, MM Melander Current Opinion in Electrochemistry 36, 101110, 2022 | 30 | 2022 |
| 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 | 29 | 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 | 29 | 2015 |
| Constant inner potential DFT for modelling electrochemical systems under constant potential and bias MM Melander, T Wu, T Weckman, K Honkala npj Computational Materials 10 (1), 5, 2024 | 27 | 2024 |
