Juan Maria García Lastra

Juan Maria García Lastra

Lektor

DTU ENERGI
Institut for Energikonvertering og -lagring

Danmarks Tekniske Universitet

Anker Engelunds Vej

Bygning 301, rum 112

2800 Kgs. Lyngby

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2019
 

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

Mesta, Murat ; Chang, Jin Hyun ; Shil, Suranjan ; Thygesen, Kristian Sommer ; García Lastra, Juan Maria
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 123, issue: 23, pages: 4980-4989

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpca.9b02391

 

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

Mathiesen, Nicolai Rask ; Yang, Sheng ; García-Lastra, Juan Maria ; Vegge, Tejs ; Siegel, Donald J.
in: Chemistry of Materials, vol: 31, issue: 21, pages: 9156-9167

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.chemmater.9b03592

  PDF

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

Chang, Jinhyun ; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physics: Condensed Matter, vol: 31, issue: 32

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1088/1361-648X/ab1bbc

 

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

García Lastra, Juan Maria ; Chang, Jin ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2019

  PDF

Density Functional Theory Study of Redox Potential Shifts in LixMnyFe1-yPO4 Battery Electrodes

Loftager, Simon ; Schougaard, Steen Brian ; Vegge, Tejs ; García Lastra, Juan Maria
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 1, pages: 102-109

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b09167

 

Exploiting symmetry to speed up symmetric nudge elastic band calculations

García Lastra, Juan Maria ; Mathiesen, Nicolai Rask ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2019

  PDF

Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodes

Baur, Christian ; Källquist, Ida ; Chable, Johann ; Chang, Jin Hyun ; Johnsen, Rune E. ; Ruiz-Zepeda, Francisco ; Ateba Mba, Jean-Marcel ; Naylor, Andrew J. ; García-Lastra, Juan Maria ; Vegge, Tejs ; Klein, Franziska ; Schür, Annika R. ; Norby, Poul ; Edström, Kristina ; Hahlin, Maria ; Fichtner, Maximilian
in: Journal of Materials Chemistry A, vol: 7, issue: 37, pages: 21244-21253

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1039/c9ta06291b

 

Insight into Compounds with Cu(H2O)62+ Units: New Ideas for Understanding Cu2+ in Tutton Salts

Aramburu, J. A. ; Bhowmik, A. ; García-Lastra, J. M. ; García-Fernández, P. ; Moreno, M.
in: Journal of Physical Chemistry C, vol: 123, issue: 5, pages: 3088-3101

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b10441

 

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry

Mathiesen, Nicolai Rask ; Jonsson, Hannes ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 15, issue: 5, pages: 3215-3222

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01229