Marko Melander
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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
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
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
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
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
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
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
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
CO dissociation on iron nanoparticles: Size and geometry effects
M Melander, V Latsa, K Laasonen
The Journal of chemical physics 139 (16), 164320, 2013
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
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
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
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
Effect of magnetic states on the reactivity of an FCC (111) iron surface
M Melander, K Laasonen, H Jónsson
The Journal of Physical Chemistry C 118 (29), 15863-15873, 2014
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
DFT simulations and microkinetic modelling of 1-pentyne hydrogenation on Cu20 model catalysts
L Ma, M Melander, T Weckman, S Lipasti, K Laasonen, J Akola
Journal of Molecular Graphics and Modelling 65, 61-70, 2016
Identifying the active sites for CO dissociation on Fe–BCC nanoclusters
M Melander, K Laasonen
Journal of Molecular Catalysis A: Chemical 406, 31-39, 2015
Emerging opportunities and future directions: general discussion
SC Althorpe, W Barford, J Blumberger, C Bungey, I Burghardt, A Datta, ...
Faraday discussions 221, 564-581, 2019
Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction
AM Verma, K Honkala, MM Melander
Frontiers in Energy Research 8, 2021
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander
Current Opinion in Electrochemistry, 100749, 2021
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Articles 1–20