• Anker Engelunds Vej, 301, 112

    2800 Kgs. Lyngby

    Denmark

20092022
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Research Output 2009 2020

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Journal article
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

The effect of CO2 contamination in rechargeable non-aqueous sodium–air batteries

Benti, N. E., Mekonnen, Y. S., Christensen, R., Tiruye, G. A., García Lastra, J. M. & Vegge, T., 2020, In : Journal of Chemical Physics. 152, 7, 8 p., 074711.

Research output: Contribution to journalJournal articleResearchpeer-review

2019
294 Downloads (Pure)
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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

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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

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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

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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
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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
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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
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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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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
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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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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

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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

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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
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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
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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

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2016
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

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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

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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

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

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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

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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

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Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

Calle-Vallejo, F., Martinez, J. I., García Lastra, J. M., Sautet, P. & Loffreda, D., 2014, In : Angewandte Chemie International Edition. 53, 32, p. 8316-8319 4 p.

Research output: Contribution to journalJournal articleResearchpeer-review

316 Downloads (Pure)

Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

Ørnsø, K. B., Pedersen, C. S., García Lastra, J. M. & Thygesen, K. S., 2014, In : Physical Chemistry Chemical Physics. 9 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Quantifying Local and Cooperative Components in the Ferroelectric Distortion of BaTiO3: Learning from the Off-Center Motion in the MnCl65– Complex Formed in KCl:Mn+

García Lastra, J. M., García-Fernández, P., Calle-Vallejo, F., Trueba, A., Aramburu, J. A. & Moreno, M., 2014, In : Inorganic Chemistry. 53, 13, p. 6534–6543

Research output: Contribution to journalJournal articleResearchpeer-review

Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe−Sugano Approach

García Lastra, J. M., García-Fernández, P., Barriuso, M. T., Aramburu, J. A. & Moreno, M., 2014, In : Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 118, 12, p. 2377-2384 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

2013

Colour due to Cr3+ ions in oxides: a study of the model system MgO:Cr3+

Aramburu, J. A., Garcia-Fernandez, P., García Lastra, J. M., Barriuso, M. T. & Moreno, M., 2013, In : Journal of Physics: Condensed Matter. 25, 17, p. 175501 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2r2 Gap a Direct Reflection of the Distortion?

García-Fernández, P., Barriuso, M. T., García Lastra, J. M., Moreno, M. & Aramburu, J. A., 2013, In : The Journal of Physical Chemistry Letters. 4, p. 2385-2390

Research output: Contribution to journalJournal articleResearchpeer-review

205 Downloads (Pure)

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

Ørnsø, K. B., García Lastra, J. M. & Thygesen, K. S., 2013, In : Physical Chemistry Chemical Physics. 15, 44, p. 19478-19486

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Cu2+ in Layered Compounds: Origin of the Compressed Geometry in the Model System K2ZnF4:Cu2+

Aramburu, J. A., García Lastra, J. M., García-Fernández, P., Barriuso, M. T. & Moreno, M., 2013, In : Inorganic Chemistry. 52, 12, p. 6923–6933

Research output: Contribution to journalJournal articleResearchpeer-review

Design of solar cell materials via soft X-ray spectroscopy

Himpsel, F. J., Cook, P. L., de la Torre, G., García Lastra, J. M., Gonzalez-Moreno, R., Guo, J-H., Hamers, R. J., Kronawitter, C. X., Johnson, P. S., Ortega, J. E., Pickup, D., Ragoussi, M-E., Rogero, C., Rubio, A., Ruther, R. E., Vayssieres, L., Yang, W. & Zegkinoglou, I., 2013, In : Journal of Electron Spectroscopy and Related Phenomena. 190, p. 2-11

Research output: Contribution to journalJournal articleResearchpeer-review