Jaap Kroes

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CV (pdf)



Phys. Chem. Chem. Phys. 18, 19359 (2016)

Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride

Appl. Phys. Lett. 108, 033111 (2016)

The Response of Single-Walled Carbon Nanotubes to NO2 and the Search for a Long-Living Adsorbed Species

J. Chem. Th. Comp. 11, 3393 (2015)

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

J. Chem. Th. Comp. 10, 4672 (2014)

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with
Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

PhD thesis

For full text, see the EPFL archive.

J. Phys. Chem. C 117, 1948 (2013)

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Oxygen chemisorption on CNTs: the electronic impurity from theory and experiment.

J. Phys. Chem. C 116, 269 (2012)

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Example of some hydrogen clusters from most (a) to least stable (d).

Phys. Rev. B 83, 165411 (2011)

Mechanism and Free-Energy Barrier of the Type-57 Reconstruction of the Zigzag Edge of Graphene

Graphene edge reconstruction process in action.