Articles with public access mandates - Marko M. MelanderLearn more
Not available anywhere: 5
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
Mandates: Villum Foundation
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
Mandates: Academy of Finland
Revealing charge-transfer dynamics at electrified sulfur cathodes using constrained density functional theory
Y Aierken, A Agrawal, M Sun, M Melander, EJ Crumlin, BA Helms, ...
The Journal of Physical Chemistry Letters 12 (2), 739-744, 2021
Mandates: US Department of Energy
Emerging opportunities and future directions: general discussion
SC Althorpe, W Barford, J Blumberger, C Bungey, I Burghardt, A Datta, ...
Faraday Discussions 221, 564-581, 2020
Mandates: US National Science Foundation
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
Mandates: Academy of Finland
Available somewhere: 40
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
Mandates: Academy of Finland
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
Mandates: National Natural Science Foundation of China, Academy of Finland
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
Mandates: Villum Foundation, European Commission
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
Mandates: Academy of Finland
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
Mandates: Danish Council for Independent Research, Danish National Research Foundation …
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander
Current Opinion in Electrochemistry 29, 100749, 2021
Mandates: Academy of Finland
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
Mandates: US Department of Energy, Academy of Finland
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
Mandates: Academy of Finland
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
Mandates: Villum Foundation, Academy of Finland, Carlsberg Foundation DK
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
Mandates: Academy of Finland
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
Mandates: US Department of Energy, Villum Foundation, European Commission
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
Mandates: Academy of Finland, UK Engineering and Physical Sciences Research Council …
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
Mandates: Academy of Finland, Icelandic Centre for Research
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
Mandates: Academy of Finland
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
Mandates: Academy of Finland
Publication and funding information is determined automatically by a computer program