Methane oxidation over PdO (101) revealed by first-principles kinetic modeling MV Bossche, H Gronbeck
Journal of the American Chemical Society 137 (37), 12035-12044, 2015
146 2015 Intrinsic ligand effect governing the catalytic activity of Pd oxide thin films NM Martin, M Van den Bossche, A Hellman, H Gronbeck, C Hakanoglu, ...
Acs Catalysis 4 (10), 3330-3334, 2014
103 2014 Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt M Van den Bossche, E Skúlason, C Rose-Petruck, H Jónsson
The Journal of Physical Chemistry C 123 (7), 4116-4124, 2019
96 2019 CO adsorption on clean and oxidized Pd (111) NM Martin, M Van den Bossche, H Gronbeck, C Hakanoglu, F Zhang, T Li, ...
The Journal of Physical Chemistry C 118 (2), 1118-1128, 2014
92 2014 DFTB-Assisted Global Structure Optimization of 13-and 55-Atom Late Transition Metal Clusters M Van den Bossche
The Journal of Physical Chemistry A 123 (13), 3038-3045, 2019
66 2019 Understanding the intrinsic surface reactivity of single-layer and multilayer PdO (101) on Pd (100) V Mehar, M Kim, M Shipilin, M Van den Bossche, J Gustafson, LR Merte, ...
ACS Catalysis 8 (9), 8553-8567, 2018
55 2018 Tight-binding approximation-enhanced global optimization M Van den Bossche, H Grönbeck, B Hammer
Journal of chemical theory and computation 14 (5), 2797-2807, 2018
48 2018 Reversed Hysteresis during CO Oxidation over Pd75 Ag25 (100) VR Fernandes, MV Bossche, J Knudsen, MH Farstad, J Gustafson, ...
ACS Catalysis 6 (7), 4154-4161, 2016
43 2016 Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules M Van den Bossche, NM Martin, J Gustafson, C Hakanoglu, JF Weaver, ...
The Journal of Chemical Physics 141 (3), 2014
35 2014 A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts FA Delesma, M Van den Bossche, H Grönbeck, P Calaminici, AM Köster, ...
ChemPhysChem 19 (2), 169-174, 2018
34 2018 Dissociative adsorption of hydrogen on PdO (101) studied by HRCLS and DFT NM Martin, M Van den Bossche, H Grönbeck, C Hakanoglu, J Gustafson, ...
The Journal of Physical Chemistry C 117 (26), 13510-13519, 2013
31 2013 Trends in adsorbate induced core level shifts V Nilsson, M Van den Bossche, A Hellman, H Grönbeck
Surface Science 640, 59-64, 2015
26 2015 Modelling complete methane oxidation over palladium oxide in a porous catalyst using first-principles surface kinetics CR Florén, M Van den Bossche, D Creaser, H Grönbeck, PA Carlsson, ...
Catalysis Science & Technology 8 (2), 508-520, 2018
23 2018 Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide, Adsorbate Pair, and Density Functional M Van den Bossche, H Grönbeck
The Journal of Physical Chemistry C 121 (15), 8390-8398, 2017
17 2017 Competing HCOOH and CO Pathways in CO2 Electroreduction at Copper Electrodes: Calculations of Voltage-Dependent Activation Energy M Van den Bossche, C Rose-Petruck, H Jónsson
The Journal of Physical Chemistry C, 2021
16 2021 Understanding the structural diversity of freestanding Al 2 O 3 ultrathin films through a DFTB-aided genetic algorithm M Van den Bossche, C Noguera, J Goniakowski
Nanoscale 12 (10), 6153-6163, 2020
15 2020 Addition to “Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt” M Van den Bossche, E Skúlason, C Rose-Petruck, H Jónsson
The Journal of Physical Chemistry C 123 (25), 15875-15875, 2019
7 2019 Planar Nbn m S Wang, Y Zhu, M Van den Bossche, J Goniakowski, C Noguera, ...
Small Structures 4 (12), 2300141, 2023
4 2023 Structural characteristics of Al 2 O 3 ultra-thin films supported on the NiAl (100) substrate from DFTB-aided global optimization M Van den Bossche, J Goniakowski, C Noguera
Nanoscale 13 (46), 19500-19510, 2021
4 2021 Oxide at the Al-rich Z Dai, N Alyabyeva, M Van den Bossche, P Borghetti, S Chenot, P David, ...
Physical Review Materials 4 (7), 074409, 2020
4 2020 