Publications

  1. Holmberg, Nico, Hydrogen Evolution Reaction on Carbon Nanotubes: Insights from Electronic Structure Theory, Ph.D. Thesis (2018), Aalto University, link to publisher’s version.

  2. Holmberg, Nico; Laasonen, Kari, Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction, The Journal of Chemical Physics, 149 (2018), 104702, link to publisher’s version.

  3. Holmberg, Nico; Laasonen, Kari, Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions, Journal of Chemical Theory and Computation, 13 (2017), 587-601, link to publisher’s version.

  4. Tavakkoli, Mohammad; Holmberg, Nico; Kronberg, Rasmus; Jiang, Hua; Sainio, Jani; Kauppinen, Esko I; Kallio, Tanja; Laasonen, Kari, Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction, ACS Catalysis, 7 (2017), 3121-3130, link to publisher’s version.

  5. Kronberg, Rasmus; Hakala, Mikko; Holmberg, Nico; Laasonen, Kari, Hydrogen adsorption on MoS2-surfaces: A DFT study on preferential sites and the effect of sulfur and hydrogen coverage, Physical Chemistry Chemical Physics, 19 (2017), 16231-16241, link to publisher’s version.

  6. Holmberg, Nico; Laasonen, Kari; Peljo, Pekka, Charge distribution and Fermi level in bimetallic nanoparticles, Physical Chemistry Chemical Physics, 18 (2016), 2924-2931, link to publisher’s version.

  7. Ito, Fumiaki; Kobayashi, Kei; Spijker, Peter; Zivanovic, Lidija; Umeda, Kenichi; Nurmi, Tarmo; Holmberg, Nico; Laasonen, Kari; Foster, Adam S; Yamada, Hirofumi, Molecular Resolution of the Water Interface at an Alkali Halide with Terraces and Steps, The Journal of Physical Chemistry C, 120 (2016), 19714-19722, link to publisher’s version.

  8. Holmberg, Nico; Laasonen, Kari, Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes, The Journal of Physical Chemistry Letters, 6 (2015), 3956-3960, link to publisher’s version.

  9. Holmberg, Nico; Laasonen, Kari, Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes, The Journal of Physical Chemistry C, 119 (2015), 16166-16178, link to publisher’s version.

  10. Holmberg, Nico; Chen, Jian-Cheng; Foster, Adam S; Laasonen, Kari, Dissolution of NaCl nanocrystals: an ab initio molecular dynamics study, Physical Chemistry Chemical Physics, 16 (2014), 17437-17446, link to publisher’s version.

  11. Holmberg, Nico; Sammalkorpi, Maria; Laasonen, Kari, Ion Transport through a Water–Organic Solvent Liquid–Liquid Interface: A Simulation Study, The Journal of Physical Chemistry B, 118 (2014), 5957-5970, link to publisher’s version.

  12. Chen, Jian-Cheng; Reischl, Bernhard; Spijker, Peter; Holmberg, Nico; Laasonen, Kari; Foster, Adam S, Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl–water interface, Physical Chemistry Chemical Physics, 16 (2014), 22545-22554, link to publisher’s version.

Copyright notice. The article preprints above may be downloaded for personal use only. Any other use requires prior permission of the author and the publisher(s). Links to the full published versions (in original pagination and typographic detail) are provided above.

Presentations

  1. Holmberg, Nico, Using constrained DFT for simulating the hydrogen evolution reaction, International Workshop on Computational Electrochemistry, July 2018, Espoo, Finland.

  2. Holmberg, Nico, CP2K: How to use the constrained DFT module, CP2K UK User Meeting, January 2018, Lincoln, UK.