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Marko M. Melander
Marko M. Melander
Academy of Finland Research Fellow, Department of Chemistry, University of Jyväskylä
Adresse e-mail validée de jyu.fi
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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), 2019
1802019
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
1042022
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
832019
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
67*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
612018
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
462020
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
442020
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander
Current Opinion in Electrochemistry 29, 100749, 2021
432021
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
382018
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
332017
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
322015
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
312021
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
312021
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
302021
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
272016
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
262015
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
252022
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
222014
CO dissociation on iron nanoparticles: Size and geometry effects
M Melander, V Latsa, K Laasonen
The Journal of Chemical Physics 139 (16), 2013
202013
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
182023
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