Marko M. Melander
Marko M. Melander
Academy of Finland Research Fellow, Department of Chemistry, University of Jyväskylä
Verified email at
Cited by
Cited by
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
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
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
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
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
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
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
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
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 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 ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander
Current Opinion in Electrochemistry 29, 100749, 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
CO dissociation on iron nanoparticles: Size and geometry effects
M Melander, V Latsa, K Laasonen
The Journal of Chemical Physics 139 (16), 164320, 2013
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
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 Jonsson
The Journal of Physical Chemistry C 118 (29), 15863-15873, 2014
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
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
The system can't perform the operation now. Try again later.
Articles 1–20