Jaap Kroes
Jaap Kroes
Verified email at epfl.ch
TitleCited byYear
Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene
JMH Kroes, MA Akhukov, JH Los, N Pineau, A Fasolino
Physical Review B 83 (16), 165411, 2011
392011
Density functional based simulations of proton permeation of graphene and hexagonal boron nitride
JMH Kroes, A Fasolino, MI Katsnelson
Physical Chemistry Chemical Physics 19 (8), 5813-5817, 2017
272017
Exohedral hydrogen chemisorption on a carbon nanotube: the clustering effect
W Andreoni, A Curioni, JMH Kroes, F Pietrucci, O Gröning
The Journal Of Physical Chemistry C 116 (1), 269-275, 2011
172011
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective -BN
JH Los, JMH Kroes, K Albe, RM Gordillo, MI Katsnelson, A Fasolino
Physical Review B 96 (18), 184108, 2017
112017
Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride
JMH Kroes, A Fasolino, MI Katsnelson
Physical Chemistry Chemical Physics 18 (28), 19359-19367, 2016
112016
Atomic oxygen chemisorption on carbon nanotubes revisited with theory and experiment
JMH Kroes, F Pietrucci, A Curioni, R Jaafar, O Gröning, W Andreoni
The Journal of Physical Chemistry C 117 (4), 1948-1954, 2013
102013
The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species
JMH Kroes, F Pietrucci, K Chikkadi, C Roman, C Hierold, W Andreoni
Applied Physics Letters 108 (3), 033111, 2016
82016
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: size, chirality, and coverage effects
JMH Kroes, F Pietrucci, A Curioni, W Andreoni
Journal of chemical theory and computation 10 (10), 4672-4683, 2014
62014
Atom vacancies on a carbon nanotube: to what extent can we simulate their effects?
JMH Kroes, F Pietrucci, ACT Van Duin, W Andreoni
Journal of chemical theory and computation 11 (7), 3393-3400, 2015
52015
Correction: Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride
JMH Kroes, A Fasolino, MI Katsnelson
Physical Chemistry Chemical Physics 19 (16), 10698-10698, 2017
12017
Graphene nanoribbons and edge reconstructions
J Kroes, A Fasolino, G de Wijs
12010
Point Defects in Carbon Nanotubes: ab initio and Force-Fields Based Simulations
J Kroes, F Pietrucci, A Curioni, W Andreoni
APS Meeting Abstracts, 2014
2014
Carbon Nanotubes
J Kroes
EPFL, 2014
2014
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Articles 1–13