• Anker Engelunds Vej, 301, 112

    2800 Kgs. Lyngby

    Denmark

20092022
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Research Output 2009 2020

2020

Autonomous discovery of materials for intercalation electrodes

Bolle, F. T., Mathiesen, N. R., Juul Nielsen, A., Vegge, T., García Lastra, J. M. & Castelli, I. E., 2020, (Accepted/In press) In : Batteries and Supercaps.

Research output: Contribution to journalJournal articleResearchpeer-review

From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials

Chable, J., Baur, C., Chang, J., Wenzel, S., García Lastra, J. M. & Vegge, T., 2020, In : Journal of Physical Chemistry C. 124, 3, p. 2229-2237

Research output: Contribution to journalJournal articleResearchpeer-review

2019
294 Downloads (Pure)
Open Access
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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

227 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
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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

24 Downloads (Pure)

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

Loftager, S., Schougaard, S. B., Vegge, T. & García Lastra, J. M., 2019, In : The Journal of Physical Chemistry Part C. 123, 1, p. 102-109 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Exploiting symmetry to speed up symmetric nudge elastic band calculations

García Lastra, J. M., Mathiesen, N. R. & 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

71 Downloads (Pure)

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

Baur, C., Källquist, I., Chable, J., Chang, J. H., Johnsen, R. E., Ruiz-Zepeda, F., Ateba Mba, J-M., Naylor, A. J., García-Lastra, J. M., Vegge, T., Klein, F., Schür, A. R., Norby, P., Edström, K., Hahlin, M. & Fichtner, M., 2019, In : Journal of Materials Chemistry A. 7, 37, p. 21244-21253

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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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., 2019, In : Journal of Physical Chemistry C. 123, 5, p. 3088-3101 15 p.

Research output: Contribution to journalJournal articleResearchpeer-review

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

Mathiesen, N. R., Jonsson, H., Vegge, T. & García Lastra, J. M., 2019, In : Journal of Chemical Theory and Computation. 15, 5, p. 3215-3222 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Surface Pyroelectricity in Cubic SrTiO3

Meirzadeh, E., Christensen, D. V., Makagon, E., Cohen, H., Rosenhek-Goldian, I., Morales, E. H., Bhowmik, A., Lastra, J. M. G., Rappe, A. M., Ehre, D., Lahav, M., Pryds, N. & Lubomirsky, I., 2019, In : Advanced Materials. 31, 44, 5 p., 1904733.

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

Tuning the stoichiometry and electrical properties of tantalum oxide thin films

Li, Y., Sanna, S., Norrman, K., Christensen, D. V., Pedersen, C. S., García Lastra, J. M., Traulsen, M. L., Esposito, V. & Pryds, N., 2019, In : Applied Surface Science. 470, p. 1071-1074

Research output: Contribution to journalJournal articleResearchpeer-review

2018
193 Downloads (Pure)

Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries

Park, H., Kumar, N., Melander, M., Vegge, T., García Lastra, J. M. & Siegel, D. J., 2018, In : Chemistry of Materials. 30, 3, p. 915-928

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
153 Downloads (Pure)

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Aramburu, J. A., García-Fernández, P., Mathiesen, N. R., García-Lastra, J. M. & Moreno, M., 2018, In : Journal of Physical Chemistry C. 122, 9, p. 5071-5082

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
366 Downloads (Pure)

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Tripkovic, V., Hansen, H. A., García Lastra, J. M. & Vegge, T., 2018, In : The Journal of Physical Chemistry Part C. 122, 2, p. 1135-1147

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, M., Jónsson, E. Ö., Mortensen, J. J., Vegge, T. & García Lastra, J. M., 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 1170 1 p.

Research output: Contribution to journalComment/debateResearchpeer-review

Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?

Govindarajan, N., García-Lastra, J. M., Meijer, E. J. & Calle-Vallejo, F., 2018, In : Current Opinion in Electrochemistry. 8, p. 110-117

Research output: Contribution to journalReviewResearchpeer-review

143 Downloads (Pure)

Frequency- and temperature-dependent dielectric response in hybrid molecular beam epitaxy-grown BaSnO3 films

Nunn, W., Prakash, A., Bhowmik, A., Haislmaier, R., Yue, J., García Lastra, J. M. & Jalan, B., 2018, In : A P L Materials. 6, 6, 6 p., 066107.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
813 Downloads (Pure)

Machine learning-based screening of complex molecules for polymer solar cells

Jørgensen, P. B., Mesta, M., Shil, S., García Lastra, J. M., Jacobsen, K. W., Thygesen, K. S. & Schmidt, M. N., 2018, In : Journal of Chemical Physics. 148, 13 p., 241735.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Novel Methodologies to Model Charge Transport in Metal–Air Batteries

Mathiesen, N. R., Melander, M., Kuisma, M., García-Fernández, P. & García Lastra, J. M., 2018, Metal‐Air Batteries: Fundamentals and Applications. Zhang, X. (ed.). Wiley, p. 331-365

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

7 Downloads (Pure)

Thermodynamic and Kinetic Limitations for Peroxide and Superoxide Formation in Na-O2 Batteries

Mekonnen, Y. S., Christensen, R., García-Lastra, J. M. & Vegge, T., 2018, In : Journal of Physical Chemistry Letters. 9, 15, p. 4413-4419

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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2017
549 Downloads (Pure)

A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

Loftager, S., García Lastra, J. M. & Vegge, T., 2017, In : Physical Chemistry Chemical Physics. 19, p. 2087-2094

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Fu, Q., Halck, N. B., Hansen, H. A., García Lastra, J. M. & Vegge, T., 2017, In : Chemistry of Materials. 29, 4, p. 1641-1649

Research output: Contribution to journalJournal articleResearchpeer-review

205 Downloads (Pure)

How covalence breaks adsorption-energy scaling relations and solvation restores them

Vallejo, F. C., Krabbe, A. & García Lastra, J. M., 2017, In : Chemical Science. 8, 1, p. 124-130 7 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
148 Downloads (Pure)

Jahn-Teller and Non-Jahn-Teller Systems Involving CuF64- Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems

Aramburu, J. A., Garcia-Fernandez, P., García Lastra, J. M. & Moreno, M., 2017, In : Journal of Physical Chemistry C. 121, 9, p. 5215-5224 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
171 Downloads (Pure)

Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice

Aramburu, J. A., García-Fernández, P., García Lastra, J. M. & Moreno, M., 2017, In : Inorganic Chemistry. 56, 15, p. 8944-8953 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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155 Downloads (Pure)

Lithium-Oxygen Batteries: At a Crossroads?

Vegge, T., García Lastra, J. M. & Siegel, D. J., 2017, In : Current Opinion in Electrochemistry. 6, 1, p. 100-107

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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2016
86 Downloads (Pure)

2D vs. 1D Structures at Stepped Si Surfaces and in Organic Molecules

Himpsel, F., García Lastra, J. M., Rubio, Á., Boukahil, I., Qiao, R., Erwin, S. C. & Barke, I., 2016. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

Open Access
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435 Downloads (Pure)

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

Loftager, S., García Lastra, J. M. & Vegge, T., 2016, In : Journal of Physical Chemistry C. 120, 33, p. 18355-18364 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion

Aramburu, J. A., García-Fernández, P., García Lastra, J. M. & Moreno, M., 2016, In : ChemPhysChem. 17, 14, p. 2146-2156 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

de Oteyza, D. G., García Lastra, J. M., Toma, F. M., Borghetti, P., Floreano, L., Verdini, A., Cossaro, A., Pho, T. V., Wudl, F. & Ortega, J. E., 2016, In : The Journal of Physical Chemistry Letters. 7, 1, p. 90-95

Research output: Contribution to journalJournal articleResearchpeer-review

154 Downloads (Pure)

Electronic Structure of Low-Dimensional Carbon Π-Systems

García Lastra, J. M., Boukahil, I., Qiao, R., Rubio, A. & Himpsel, F. J., 2016, In : Journal of Physical Chemistry C. 120, 23, p. 12362-12368 7 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
49 Downloads (Pure)

Evidence of a Jahn‐Teller impurity in a cubic lattice displaying a compressed geometry

Garcia-Fernandez, P., Aramburu, J. A., García Lastra, J. M. & Moreno, M., 2016. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

File
1 Downloads (Pure)

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, M., Jónsson, E. Ö., Mortensen, J. J., Vegge, T. & García Lastra, J. M., 2016, In : Journal of Chemical Theory and Computation. 12, 11, p. 5367-5378 12 p.

Research output: Contribution to journalJournal articleResearchpeer-review

43 Downloads (Pure)

Key role of internal electric fields in the properties of ionic materials containing transition‐metal complexes

Aramburu, J. A., García Lastra, J. M., Garcia-Fernandez, P. & Moreno, M., 2016. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

File
338 Downloads (Pure)

Modeling of transport phenomena in battery cathode materials

García Lastra, J. M., Mekonnen, Y. S., Loftager, S., Melander, M., Mathiesen, N. R., Christensen, R. & Vegge, T., 2016. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

Open Access
File
123 Downloads (Pure)

Polaronic motion of self-trapped holes in silver halides

García Lastra, J. M., Garcia-Fernandez, P., Loftager, S., Aramburu, J. A. & Moreno, M., 2016. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

File
305 Downloads (Pure)

Quantization of Hall Resistance at the Metallic Interface between an Oxide Insulator and SrTiO3

Trier, F., Prawiroatmodjo, G. E. D. K., Zhong, Z., Christensen, D. V., von Soosten, M., Bhowmik, A., García Lastra, J. M., Chen, Y., Jespersen, T. S. & Pryds, N., 2016, In : Physical Review Letters. 117, 6 p., 096804 .

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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197 Downloads (Pure)

Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides: Insight through DFT plus U Calculations

Loftager, S., Garcia-Fernandez, P., Aramburu, J. A., Moreno, M. & García Lastra, J. M., 2016, In : Journal of Physical Chemistry C. 120, 16, p. 8509-8524 16 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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2015
275 Downloads (Pure)

Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3at High Voltages in Lithium-Ion Batteries

Younesi, R., Christiansen, A. S., Loftager, S., García Lastra, J. M., Vegge, T., Norby, P. & Holtappels, P., 2015, In : ChemSusChem (Print). 8, 19, p. 3213-3216 4 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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214 Downloads (Pure)

Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Ørnsø, K. B., García Lastra, J. M., De La Torre, G., Rubio, A. & Thygesen, K. S., 2015, In : Chemical Science. 6, p. 3018-3025

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study

Hu, Q., Colmenares Rausseo, L. C., Martinez, U., Dahl, P. I., García Lastra, J. M., Vullum, P. E., Svenum, I-H. & Vegge, T., 2015, In : A C S Applied Materials and Interfaces. 7, 50, p. 27782–27795

Research output: Contribution to journalJournal articleResearchpeer-review

284 Downloads (Pure)

Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li−Air Batteries

Mekonnen, Y. S., García Lastra, J. M., Hummelshøj, J. S., Jin, C. & Vegge, T., 2015, In : The Journal of Physical Chemistry Part C. 119, 32, p. 18066–18073 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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2014

Asymmetric Response toward Molecular Fluorination in Binary Copper–Phthalocyanine/Pentacene Assemblies

de Oteyza, D. G., García Lastra, J. M., Goiri, E., El-Sayed, A., Wakayama, Y. & Ortega, J. E., 2014, In : The Journal of Physical Chemistry Part C. 118, 32, p. 18626-18630

Research output: Contribution to journalJournal articleResearchpeer-review

1078 Downloads (Pure)

Bandgap calculations and trends of organometal halide perovskites

Castelli, I. E., García Lastra, J. M., Thygesen, K. S. & Jacobsen, K. W., 2014, In : A P L Materials. 2, 8, 7 p., 081514.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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501 Downloads (Pure)

Crystal fields of porphyrins and phthalocyanines from polarization-dependent 2p-to-3d multiplets

Johnson, P. S., García Lastra, J. M., Kennedy, C. K., Jersett, N. J., Boukahil, I., Himpsel, F. J. & Cook, P. L., 2014, In : Journal of Chemical Physics. 140, 11, 8 p., 114706.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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