Computational Chemistry

Organisational unit: Research group

Research outputs

  1. 2019
  2. Published

    Hydrogen Evolution Reaction on the Single-Shell Carbon-Encapsulated Iron Nanoparticle: A Density Functional Theory Insight

    Cilpa-Karhu, G., Pakkanen, O. J. & Laasonen, K., 6 Jun 2019, In : Journal of Physical Chemistry C. 123, 22, p. 13569-13577 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  3. Published

    Pushing the limit of Cs incorporation into FAPbBr 3 perovskite to enhance solar cells performances

    Sutanto, A. A., Queloz, V. I. E., Garcia-Benito, I., Laasonen, K., Smit, B., Nazeeruddin, M. K., Syzgantseva, O. A. & Grancini, G., 1 Apr 2019, In : APL Materials. 7, 4, 6 p., 041110.

    Research output: Contribution to journalArticleScientificpeer-review

  4. Published

    Atomistic simulations of early stage clusters in Al–Mg alloys

    Kleiven, D., Ødegård, O. L., Laasonen, K. & Akola, J., 1 Mar 2019, In : Acta Materialia. 166, p. 484-492 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  5. Published

    Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

    Partanen, L., Hakala, M. & Laasonen, K., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 1, p. 184-191 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  6. 2018
  7. Published

    Oxygen Evolution Reaction on Nitrogen-Doped Defective Carbon Nanotubes and Graphene

    Murdachaew, G. & Laasonen, K., 15 Nov 2018, In : Journal of Physical Chemistry C. 122, 45, p. 25882-25892 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  8. E-pub ahead of print

    Kinetic Monte Carlo Study of the Atomic Layer Deposition of Zinc Oxide

    Weckman, T., Shirazi, M., Elliott, S. D. & Laasonen, K., 30 Oct 2018, In : Journal of Physical Chemistry C.

    Research output: Contribution to journalArticleScientificpeer-review

  9. Published
  10. Published

    Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes

    Partanen, L., Murdachaew, G. & Laasonen, K., 1 Jun 2018, In : Journal of Physical Chemistry C. 122, 24, p. 12892-12899 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Published

    Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

    Hänninen, V., Murdachaew, G., Nathanson, G. M., Gerber, R. B. & Halonen, L., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 36, p. 23717-23725 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  12. Published

    Atomic Layer Deposition of Zinc Oxide: Study on the Water Pulse Reactions from First Principles

    Weckman, T. & Laasonen, K., 2018, In : Journal of Physical Chemistry C. 122, 14, p. 7685–7694 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  13. Published

    Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis

    Cilpa-Karhu, G. & Laasonen, K., 2018, In : Physical Chemistry Chemical Physics. 20, 4, p. 2741-2753 13 p.

    Research output: Contribution to journalArticleScientificpeer-review

  14. Published

    First Principles Multiscale Modelling of the Atomic Layer Deposition of Al2O3 and ZnO

    Weckman, T., 2018, Aalto University. 193 p.

    Research output: ThesisDoctoral ThesisCollection of Articles

  15. Published

    Hydrogen adsorption trends on Al-doped Ni 2 P surfaces for optimal catalyst design

    Hakala, M. & Laasonen, K., 2018, In : Physical Chemistry Chemical Physics. 20, 20, p. 13785-13791 7 p.

    Research output: Contribution to journalArticleScientificpeer-review

  16. Published

    Hydrogen Evolution Reaction on Carbon Nanotubes: Insights from Electronic Structure Theory

    Holmberg, N., 2018, Aalto University. 143 p.

    Research output: ThesisDoctoral ThesisCollection of Articles

  17. 2017
  18. Published

    Hydrogen adsorption on doped MoS2 nanostructures

    Hakala, M., Kronberg, R. & Laasonen, K., 10 Nov 2017, In : Scientific Reports. 7, 13 p., 15243.

    Research output: Contribution to journalArticleScientificpeer-review

  19. Published
  20. Published

    Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

    Kronberg, R., Hakala, M., Holmberg, N. & Laasonen, K., 7 Jun 2017, In : Physical Chemistry Chemical Physics. 19, 24, p. 16231-16241 11 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. Published

    Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction

    Tavakkoli, M., Holmberg, N., Kronberg, R., Jiang, H., Sainio, J., Kauppinen, E., Kallio, T. & Laasonen, K., 2017, In : ACS Catalysis. 7, 5, p. 3121–3130 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  22. Published

    Modified Carbon Nanomaterials as Active Electrocatalysts

    Tavakkoli, M., 2017, Aalto University. 124 p.

    Research output: ThesisDoctoral ThesisCollection of Articles

ID: 10884029