• Fysikvej, 309

    2800 Kgs. Lyngby

    Denmark

Research Output

2020

A Genetic Algorithm Approach to Design Principles for Organic Photovoltaic Materials

de Sousa, L. E., da Silva Filho, D. A., de Silva, P., Ribeiro, L. & de Oliveira Neto, P. H., 2020, (Accepted/In press) In : Advanced Theory and Simulations.

Research output: Contribution to journalJournal articleResearchpeer-review

Air Stable, High Efficiency, Pt‐Based Halide Perovskite Solar Cells with Long Carrier Lifetimes

Schwartz, D., Murshed, R., Larson, H., Usprung, B., Soltanmohamad, S., Pandey, R., Barnard, E. S., Rockett, A., Hartmann, T., Castelli, I. E. & Bansal, S., 2020, (Accepted/In press) In : Physica Status Solidi. Rapid Research Letters.

Research output: Contribution to journalJournal articleResearchpeer-review

Amine and amide functionalized mesoporous carbons: a strategy improving sulfide/host interactions in Li‐S batteries

Fretz, S. J., Agostini, M., Jankowski, P., Johansson, P., Matic, A. & Palmqvist, A. E. C., 2020, (Accepted/In press) In : Batteries and Supercaps.

Research output: Contribution to journalJournal articleResearchpeer-review

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, In : Batteries and Supercaps. 3, 6, p. 488-498

Research output: Contribution to journalJournal articleResearchpeer-review

Catalytic reduction of nitrogen to produce ammonia by bismuth-based catalysts: State of the art and future prospects

Hao, Q., Liu, C., Jia, G., Wang, Y., Arandiyan, H., Wei, W. & Ni, B. J., 2020, In : Materials Horizons. 7, 4, p. 1014-1029

Research output: Contribution to journalReviewResearchpeer-review

Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

Yang, C., Rousse, G., Svane, K. L., Pearce, P. E., Abakumov, A. M., Deschamps, M., Cibin, G., Chadwick, A. V., Dalla Corte, D. A., Hansen, H. A., Vegge, T., Tarascon, J-M. & Grimaud, A., 2020, In : Nature Communications. 11, 1, 10 p., 1378.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
71 Downloads (Pure)

Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

Tygesen, A. S., Chang, J., Vegge, T. & García Lastra, J. M., 2020, In : n p j Computational Materials. 6, 1, 9 p., 65.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
29 Downloads (Pure)

Cover Picture: Autonomous Discovery of Materials for Intercalation Electrodes (Batteries & Supercaps 6/2020)

Bölle, F. T., Mathiesen, N. R., Nielsen, A. J., Vegge, T., García Lastra, J. M. & Castelli, I. E., 2020, In : Batteries and Supercaps. 3, 6, p. 470-470

Research output: Contribution to journalJournal articleResearchpeer-review

Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene

Gebers, J., Özen, B., Hartmann, L., Schaer, M., Suarez, S., Bugnon, P., Scopelliti, R., Steinrück, H-G., Konovalov, O., Magerl, A., Brinkmann, M., Petraglia, R., de Silva, P., Corminboeuf, C. & Frauenrath, H., 2020, (Accepted/In press) In : Chemistry: A European Journal.

Research output: Contribution to journalJournal articleResearchpeer-review

Density Functional Theory study of superoxide ions as impurities in alkali halides

Tygesen, A. S., Mathiesen, N. R., Chang, J. H. & García Lastra, J. M., 2020, (Accepted/In press) In : Physical Chemistry Chemical Physics.

Research output: Contribution to journalJournal articleResearchpeer-review

Design of a Multifunctional Interlayer for NASCION-Based Solid-State Li Metal Batteries

Xiong, S., Liu, Y., Jankowski, P., Liu, Q., Nitze, F., Xie, K., Song, J. & Matic, A., 2020, In : Advanced Functional Materials. 30, 22, 10 p., 2001444.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
35 Downloads (Pure)

Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites

Ptak, M., Svane, K. L., Collings, I. E. & Paraguassu, W., 2020, In : Journal of Physical Chemistry C. 124, 11, p. 6337-6348

Research output: Contribution to journalJournal articleResearchpeer-review

Effect of high oxygen deficiency in nano-confined bismuth sesquioxide

Sanna, S., Fiordaliso, E. M., Kasama, T., Castelli, I. E. & Esposito, V., 2020, In : Journal of Physics: Energy. 2, 8 p., 024010.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
73 Downloads (Pure)

Energy-entropy competition in cation-hydroxyl interactions at the liquid water-Pt(111) interface

Kristoffersen, H. H., Chan, K., Vegge, T. & Hansen, H. A., 2020, In : Chemical Communications. 56, p. 427-430

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

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

Saidi, W. A., Shadid, W. & Castelli, I. E., 2020, In : n p j Computational Materials. 6, 1, 7 p., 36.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
36 Downloads (Pure)

Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Esposito, V. & Castelli, I. E., 2020, (Accepted/In press) In : Advanced Materials Interfaces. 1902090.

Research output: Contribution to journalJournal articleResearchpeer-review

Modeling of ion agglomeration in magnesium electrolytes and its impacts on the battery performance

Drews, J., Danner, T., Jankowski, P., Vegge, T., García Lastra, J. M., Liu, R., Zhao-Karger, Z., Fichtner, M. & Latz, A., 2020, (Accepted/In press) In : ChemSusChem.

Research output: Contribution to journalJournal articleResearchpeer-review

Modulating Charge-Carrier Dynamics in Mn-Doped All-Inorganic Halide Perovskite Quantum Dots through the Doping-Induced Deep Trap States

Meng, J., Lan, Z., Abdellah, M., Yang, B., Mossin, S., Liang, M., Naumova, M., Shi, Q., Gutierrez Alvarez, S. L., Liu, Y., Lin, W., Castelli, I. E., Canton, S. E., Pullerits, T. & Zheng, K., 2020, In : Journal of Physical Chemistry Letters. 11, p. 3705-3711

Research output: Contribution to journalJournal articleResearchpeer-review

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

Fornari, R. P., Mesta, M., Hjelm, J., Vegge, T. & de Silva, P., 2020, In : ACS Materials Letters . 2, 3, p. 239-246

Research output: Contribution to journalLetterResearchpeer-review

Molecular modeling of organic redox-active battery materials

Fornari, R. P. & de Silva, P., 2020, (Accepted/In press) In : Wiley Interdisciplinary Reviews: Computational Molecular Science.

Research output: Contribution to journalReviewResearchpeer-review

Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteries

Li, Z., Vinayan, B. P., Jankowski, P., Njel, C., Roy, A., Vegge, T., Maibach, J., García Lastra, J. M., Fichtner, M. & Zhao-Karger, Z., 2020, In : Angewandte Chemie International Edition. 59, 28, p. 11483-11490

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteries

Li, Z., Vinayan, B. P., Jankowski, P., Njel, C., Roy, A., Vegge, T., Maibach, J., García Lastra, J. M., Fichtner, M. & Zhao-Karger, Z., 2020, In : Angewandte Chemie. 132, p. 11580 – 11587

Research output: Contribution to journalJournal articleResearchpeer-review

Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteries

Li, Z., Vinayan, B. P., Jankowski, P., Njel, C., Roy, A., Vegge, T., Maibach, J., García Lastra, J. M., Fichtner, M. & Zhao-Karger, Z., 2020, (Accepted/In press) In : Angewandte Chemie. 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

N-doped Graphene Supported on Metal-iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study

Patniboon, T. & Hansen, H. A., 2020, In : ChemSusChem. 13, 5, p. 996-1005

Research output: Contribution to journalJournal articleResearchpeer-review

Phase separation in amorphous tantalum oxide from first principles

Pedersen, C. S., Chang, J., Li, Y., Pryds, N. & García Lastra, J. M., 2020, In : A P L Materials. 8, 7, 7 p., 071108.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

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

Open Access
File
68 Downloads (Pure)

Thermally Activated Delayed Fluorescent Donor-Acceptor-Donor-Acceptor π-Conjugated Macrocycle for Organic Light-Emitting Diodes

Izumi, S., Higginbotham, H. F., Nyga, A., Stachelek, P., Tohnai, N., de Silva, P., Data, P., Takeda, Y. & Minakata, S., 2020, In : Journal of the American Chemical Society. 142, 3, p. 1482-1491

Research output: Contribution to journalJournal articleResearchpeer-review

Towards Photoferroic Materials by Design: Recent Progresses and Perspective

Castelli, I. E., Olsen, T. & Chen, Y., 2020, In : Journal of Physics: Energy. 2, 1, 11 p., 011001.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
200 Downloads (Pure)

Tuning the resistive switching in tantalum oxide-based memristors by annealing

Li, Y., Suyolcu, Y. E., Sanna, S., Christensen, D. V., Traulsen, M. L., Stamate, E., Pedersen, C. S., van Aken, P. A., García Lastra, J. M., Esposito, V. & Pryds, N., 2020, In : A I P Advances. 10, 6, 065112.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
31 Downloads (Pure)
2019

2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)

Deng, Q., Zhao, J., Wu, T., Chen, G., Hansen, H. A. & Vegge, T., 2019, In : Journal of Catalysis. 370, p. 378-384

Research output: Contribution to journalJournal articleResearchpeer-review

Anion amphiprotic ionic liquids as protic electrolyte matrices allowing sodium metal plating

Jankowski, P., Matuszek, K., Treskow, M., Armand, M., MacFarlane, D. & Johansson, P., 2019, In : Chemical Communications. 55, 83, p. 12523-12526

Research output: Contribution to journalJournal articleResearchpeer-review

643 Downloads (Pure)

Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters

Joranger, T., Kildgaard, J. V., Jørgensen, S., Elm, J. & Mikkelsen, K. V., 2019, In : Physical Chemistry Chemical Physics. 21, 31, p. 17274-17287

Research output: Contribution to journalJournal articleResearchpeer-review

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

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
368 Downloads (Pure)

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

Computational Studies of the Water Splitting Reaction on Ceria-Based Catalysts

Wu, T., 2019, Kgs. Lyngby: Technical University of Denmark. 149 p.

Research output: Book/ReportPh.D. thesisResearch

Open Access
File
199 Downloads (Pure)

Correcting DFT errors through v-representable density partitioning

de Silva, P., Zhu, T. & Voorhis, T. V., 2019, In : American Chemical Society. Abstracts of Papers (at the National Meeting). 256, 1 p.

Research output: Contribution to journalConference abstract in journalResearchpeer-review

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Geng, M. & Jonsson, H., 2019, In : Physical Chemistry Chemical Physics. 21, 3, p. 1009-1013 5 p.

Research output: Contribution to journalJournal articleResearchpeer-review

File
9 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
File
85 Downloads (Pure)

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

Abbott, D. F., Pittkowski, R. K., Macounová, K., Nebel, R., Marelli, E., Fabbri, E., Castelli, I. E., Krtil, P. & Schmidt, T. J., 2019, In : ACS Applied Materials and Interfaces. 11, 41, p. 37748-37760

Research output: Contribution to journalJournal articleResearchpeer-review

Effect of Competitive Adsorption at the Interface between Aqueous Electrolyte and Solid Electrode

Kristoffersen, H. H. & Chang, J. H., 2019, Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces. D. K., S. K. & Y. H. (eds.). American Chemical Society, p. 225-238 14 p.

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

Energy storage technologies in a Danish and international perspective

Pedersen, A. S., Christensen, R., Bhowmik, A. & Norby, P., 2019, Roskilde, Denmark: Technical University of Denmark. 165 p.

Research output: Book/ReportReportResearch

Open Access
File
119 Downloads (Pure)

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

Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model

de Silva, P., Kim, C. A., Zhu, T. & Voorhis, T. V., 2019, In : Chemistry of Materials. 31, 17, p. 6995-7006

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
12 Downloads (Pure)

Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stability

Kim, B-J., Fabbri, E., Castelli, I. E., Borlaf, M., Graule, T., Nachtegaal, M. & Schmidt, T. J., 2019, In : Catalysts. 9, 3, 17 p., 263.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
315 Downloads (Pure)

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction

Kim, B-J., Fabbri, E., Abbott, D. F., Cheng, X., Clark, A. H., Nachtegaal, M., Borlaf, M., Castelli, I. E., Graule, T. & Schmidt, T. J., 3 Apr 2019, In : Journal of the American Chemical Society. 141, 13, p. 5231-5240

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
81 Downloads (Pure)