• Anker Engelunds Vej, 301, 117

    2800 Kgs. Lyngby

    Denmark

20092019
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Research Output 2010 2019

217 Downloads (Pure)

Genetic algorithms for computational materials discovery accelerated by machine learning

C. Jennings, P., Lysgaard, S., Hummelshøj, J. S., Vegge, T. & Bligaard, T., 2019, In : n p j Computational Materials. 5, 6 p., 46.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
175 Downloads (Pure)

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc‐air batteries

Lysgaard, S., Christensen, M. K., Hansen, H. A., García Lastra, J. M., Norby, P. & Vegge, T., 2018, In : ChemSusChem (Print). 11, 12, p. 1933-1941

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
2864 Downloads (Pure)

The Atomic Simulation Environment - A Python library for working with atoms

Larsen, A. H., Mortensen, J. J., Blomqvist, J., Castelli, I. E., Christensen, R., Dulak, M., Friis, J., Groves, M., Hammer, B., Hargus, C., Hermes, E., C. Jennings, P., Jensen, P. B., Kermode, J., Kitchin, J., Kolsbjerg, E., Kubal, J., Kaasbjerg, K., Lysgaard, S., Maronsson, J. B. & 14 others, Maxson, T., Olsen, T., Pastewka, L., Peterson, A., Rostgaard, C., Schiøtz, J., Schütt, O., Strange, M., Thygesen, K. S., Vegge, T., Vilhelmsen, L., Walter, M., Zeng, Z. & Jacobsen, K. W., 2017, In : Journal of Physics: Condensed Matter. 29, 30 p., 273002.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
213 Downloads (Pure)

Decoupling Strain and Ligand Effects in Ternary Nanoparticles for Improved ORR Electrocatalysis

C. Jennings, P., Lysgaard, S., Hansen, H. A. & Vegge, T., 2016, In : Physical Chemistry Chemical Physics. 18, p. 24737-24745 9 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
1 Downloads (Pure)

Accelerated DFT-Based Design of Materials for Ammonia Storage

Jensen, P. B., Bialy, A., Blanchard, D., Lysgaard, S., Reumert, A. K., Quaade, U. J. & Vegge, T., 2015, In : Chemistry of Materials. 27, 13, p. 4552–4561 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Projects 2009 2013

Activities 2010 2018

  • 4 Conference presentations

Atomistic studies of anode and cathode materials for zinc-air batteries

Steen Lysgaard (Guest lecturer)
11 Apr 2018

Activity: Talks and presentationsConference presentations

The Atomic Simulation Environment and genetic algorithms

Steen Lysgaard (Guest lecturer)
28 Sep 2017

Activity: Talks and presentationsConference presentations

Theoretical studies of NH3, H2O, N2 and H2 diffusion in Mg(NH3)6Cl2

Steen Lysgaard (Speaker)
14 Jun 201015 Jun 2010

Activity: Talks and presentationsConference presentations

*Strontium ammines - bulk phases and surface states

Steen Lysgaard (Speaker)
8 Nov 2010

Activity: Talks and presentationsConference presentations