• Anker Engelunds Vej, 301, 112

    2800 Kgs. Lyngby

    Denmark

20092022
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Research Output 2009 2019

165 Downloads (Pure)
Open Access
File

Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study

Mathiesen, N. R., Yang, S., García-Lastra, J. M., Vegge, T. & Siegel, D. J., 2019, In : Chemistry of Materials. 31, 21, p. 9156-9167 13 p.

Research output: Contribution to journalJournal articleResearchpeer-review

176 Downloads (Pure)

CLEASE: A versatile and user-friendly implementation of Cluster Expansion method

Chang, J., Kleiven, D., Melander, M., Akola, J., García Lastra, J. M. & Vegge, T., 2019, In : Journal of Physics: Condensed Matter. 31, 32, 14 p., 325901.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

CLEASE: Implementation of cluster expansion method in atomic simulation environment package

García Lastra, J. M., Chang, J. & Vegge, T., 2019, In : American Chemical Society. Abstracts of Papers (at the National Meeting). 257, 1 p.

Research output: Contribution to journalConference abstract in journalResearchpeer-review

Projects 2012 2022

Activities 2018 2018

  • 4 Conference presentations

Combining constrained DFT and Marcus Theory to assess polaronic charge transport

Juan Maria García Lastra (Guest lecturer)
23 Jul 201827 Jul 2018

Activity: Talks and presentationsConference presentations

Unraveling the Inner-Workings of Lithium Transition Metal Oxyfluorides Using DFT-Based Cluster Expansion Method

Jinhyun Chang (Speaker), Simon Loftager (Other), Juan Maria García Lastra (Other), Tejs Vegge (Other)
15 May 2018

Activity: Talks and presentationsConference presentations

Charge Transport Through Polaronic Mechanism in Battery Cathode Materials

Juan Maria García Lastra (Guest lecturer)
24 Jun 201829 Jun 2918

Activity: Talks and presentationsConference presentations

Using Cluster Expansion to Characterize Battery Cathode Materials: Implementation and Application

Jinhyun Chang (Speaker), Juan Maria García Lastra (Other), Tejs Vegge (Other)
19 Jun 2018

Activity: Talks and presentationsConference presentations