Juan Maria García Lastra

Juan Maria García Lastra

Associate Professor

DTU ENERGY
Department of Energy Conversion and Storage

Technical University of Denmark

Fysikvej

Building 309, room 157

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     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpca.9b02391

  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     |    Year: 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     |    Year: 2019

 

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     |    Year: 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     |    Year: 2019

 

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     |    Year: 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     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01229

 

Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials

Tygesen, Alexander S. ; Pandey, Mohnish ; Vegge, Tejs ; Thygesen, Kristian Sommer ; García-Lastra, Juan M.
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 7, pages: 4064-4071

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b11663

 

Tuning the stoichiometry and electrical properties of tantalum oxide thin films

Li, Yang ; Sanna, Simone ; Norrman, Kion ; Christensen, Dennis Valbjørn ; Pedersen, Christian Søndergaard ; García Lastra, Juan Maria ; Traulsen, Marie Lund ; Esposito, Vincenzo ; Pryds, Nini
in: Applied Surface Science, vol: 470, pages: 1071-1074

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1016/j.apsusc.2018.11.153