Tejs Vegge

2024

Accelerated chemical science with AI

Back, S., Aspuru-Guzik, A., Ceriotti, M., Gryn'ova, G., Grzybowski, B., Gu, G. H., Hein, J., Hippalgaonkar, K., Hormázabal, R., Jung, Y., Kim, S., Kim, W. Y., Moosavi, S. M., Noh, J., Park, C., Schrier, J., Schwaller, P., Tsuda, K., Vegge, T. & von Lilienfeld, O. A. & 1 others, Walsh, A., 2024, In: Digital Discovery. 3, 1, p. 23-33 11 p.

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Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations

Vogler, M., Steensen, S. K., Ramírez, F. F., Merker, L., Busk, J., Carlsson, J. M., Rieger, L. H., Zhang, B., Liot, F., Pizzi, G., Hanke, F., Flores, E., Hajiyani, H., Fuchs, S., Sanin, A., Gaberšček, M., Castelli, I. E., Clark, S., Vegge, T. & Bhowmik, A. & 1 others, Stein, H. S., 2024, (Accepted/In press) In: Advanced Energy Materials. 2403263.

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CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations

de Blasio, P., Elsborg, J., Vegge, T., Flores, E. & Bhowmik, A., 2024, In: Scientific Data. 11, 1, 11 p., 750.

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Computational Investigation of LiF Formation at Graphite-Electrolyte Interfaces

Qin, X., Bhowmik, A., Vegge, T. & Castelli, I. E., 2024, In: ACS Applied Materials and Interfaces. 16, 22, p. 29347-29354 8 p.

Research output: Contribution to journal › Journal article › Research › peer-review

Exploring the electronic properties and oxygen vacancy formation in SrTiO₃ under strain

Lan, Z., Vegge, T. & Castelli, I. E., 2024, In: Computational Materials Science. 231, 6 p., 112623.

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Giant In-Plane Flexoelectricity and Radial Polarization in Janus IV-VI Monolayers and Nanotubes

Zheng, K., Vegge, T. & Castelli, I. E., 2024, In: ACS Applied Materials and Interfaces. 16, 15, p. 19369-19378 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd_xTi_1-xH_y Surfaces under Various CO₂ Reduction Reaction Conditions

Ai, C., Han, S., Yang, X., Vegge, T. & Hansen, H. A., 2024, In: ACS Applied Materials and Interfaces. 16, 10, p. 12563-12572 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

High-throughput compositional screening of Pd_xTi_1-xH_y and Pd_xNb_1-xH_y hydrides for CO₂ reduction

Ai, C., Chang, J. H., Tygesen, A. S., Vegge, T. & Hansen, H. A., 2024, In: ChemSusChem. 17, 6, 9 p., e202301277.

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Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges

Stier, S. P., Kreisbeck, C., Ihssen, H., Popp, M. A., Hauch, J., Malek, K., Reynaud, M., Goumans, T. P. M., Carlsson, J., Todorov, I., Gold, L., Räder, A., Wenzel, W., Bandesha, S. T., Jacques, P., Garcia-Moreno, F., Arcelus, O., Friederich, P., Clark, S. & Maglione, M. & 15 others, Laukkanen, A., Castelli, I. E., Carrasco, J., Cabanas, M. C., Stein, H. S., Ozcan, O., Elbert, D., Reuter, K., Scheurer, C., Demura, M., Han, S. S., Vegge, T., Nakamae, S., Fabrizio, M. & Kozdras, M., 2024, (Accepted/In press) In: Advanced Materials. 2407791.

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Modelling interfacial ionic transport in Li₂VO₂F cathodes during battery operation

Kullgren, J., Chang, J. H., Loftager, S., Dhillon, S., Vegge, T. & Brandell, D., 2024, In: Energy Advances. 3, 9, p. 2271-2279 9 p.

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Modulating Activity and Selectivity of CO₂ Electroreductions at Au-Water Interfaces via Engineering Local Cation Condition

Qin, X., Vegge, T. & Hansen, H. A., 2024, In: ACS Catalysis. 14, 11, p. 8168-8175 8 p.

Research output: Contribution to journal › Journal article › Research › peer-review

PerQueue: managing complex and dynamic workflows

Sjølin, B. H., Hansen, W. S., Morin-Martinez, A. A., Petersen, M. H., Rieger, L. H., Vegge, T., García-Lastra, J. M. & Castelli, I. E., 2024, In: Digital Discovery. 3, 9, p. 1832-1841 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion-Substituted Zirconia Surfaces

Sinha, S., Vegge, T., Winther, K. T. & Hansen, H. A., 2024, In: ChemPhysChem. 25, 14, 8 p., e202300865.

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Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries: A non-invasive diagnosis

Appiah, W. A., Rieger, L. H., Flores, E., Vegge, T. & Bhowmik, A., 2024, In: Journal of Energy Storage. 84, 13 p., 111000.

Research output: Contribution to journal › Journal article › Research › peer-review

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Utilizing active learning to accelerate segmentation of microstructures with tiny annotation budgets

Rieger, L. H., Cadiou, F., Jacquet, Q., Vanpeene, V., Villanova, J., Lyonnard, S., Vegge, T. & Bhowmik, A., 2024, In: Energy Storage Materials. 73, 11 p., 103785.

Research output: Contribution to journal › Journal article › Research › peer-review

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2023

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Sjølin, B. H., Jørgensen, P. B., Fedrigucci, A., Vegge, T., Bhowmik, A. & Castelli, I. E., 2023, In: Batteries and Supercaps. 6, 6, 10 p., e202300041.

Research output: Contribution to journal › Journal article › Research › peer-review

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Bending the ORR Scaling Relations on Zirconium Oxynitride for Enhanced Oxygen Electrocatalysis

Sinha, S., Vegge, T. & Hansen, H. A., 2023, In: ChemCatChem. 15, 14, 8 p., e202300349.

Research output: Contribution to journal › Journal article › Research › peer-review

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Cation-Coordinated Inner-Sphere CO₂ Electroreduction at Au-Water Interfaces

Qin, X., Vegge, T. & Hansen, H. A., 2023, In: Journal of the American Chemical Society. 145, 3, p. 1897-1905 9 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Degradation of quinone-based flow battery electrolytes: Effect of functional groups on the reaction mechanism

Nandi, S., de Sousa, L. E., Vegge, T. & de Silva, P., 2023, In: Batteries and Supercaps. 6, 2, 10 p., e202200443.

Research output: Contribution to journal › Journal article › Research › peer-review

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Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Strandgaard, M., Seumer, J., Benediktsson, B., Bhowmik, A., Vegge, T. & Jensen, J. H., 2023, In: Peerj Physical Chemistry. 5, 17 p., e30.

Research output: Contribution to journal › Journal article › Research › peer-review

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Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe₂ Edges

Pedersen, P. D., Melander, M. M., Bligaard, T., Vegge, T., Honkala, K. & Hansen, H. A., 2023, In: Journal of Physical Chemistry C. 127, 38, p. 18855-18864 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Busk, J., Schmidt, M. N., Winther, O., Vegge, T. & Jørgensen, P. B., 2023, In: Physical Chemistry Chemical Physics. 25, 37, p. 25828-25837 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Impact of hydrogen concentration for CO₂ reduction on PdH_x: A combination study of cluster expansion and kinetics analysis

Ai, C., Chang, J. H., Tygesen, A. S., Vegge, T. & Hansen, H. A., 2023, In: Journal of Catalysis. 428, 9 p., 115188.

Research output: Contribution to journal › Journal article › Research › peer-review

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MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods

Nandi, S., Vegge, T. & Bhowmik, A., 2023, In: Scientific Data. 10, 1, 6 p., 783.

Research output: Contribution to journal › Journal article › Research › peer-review

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Neural network ansatz for periodic wave functions and the homogeneous electron gas

Wilson, M., Moroni, S., Holzmann, M., Gao, N., Wudarski, F., Vegge, T. & Bhowmik, A., 2023, In: Physical Review B. 107, 23, 12 p., 235139.

Research output: Contribution to journal › Journal article › Research › peer-review

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Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces

Yang, X., Bhowmik, A., Vegge, T. & Hansen, H. A., 2023, In: Chemical Science. 14, 14, p. 3913-3922 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Oxidation and de-alloying of PtMn particle models: a computational investigation

Roongcharoen, T., Yang, X., Han, S., Sementa, L., Vegge, T., Hansen, H. A. & Fortunelli, A., 2023, In: Faraday Discussions. 242, p. 174-192 19 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Han, S., Lysgaard, S., Vegge, T. & Hansen, H. A., 2023, In: npj Computational Materials. 9, 1, 14 p., 139.

Research output: Contribution to journal › Journal article › Research › peer-review

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Sensitivity analysis methodology for battery degradation models

Appiah, W. A., Busk, J., Vegge, T. & Bhowmik, A., 2023, In: Electrochimica Acta. 439, 11 p., 141430.

Research output: Contribution to journal › Journal article › Research › peer-review

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Structural and electronic properties of double wall MoSTe nanotubes

Lan, Z., Kapunan, T. I. M., Vegge, T. & Castelli, I. E., 2023, In: Physical Chemistry Chemical Physics. 25, 33, p. 22155-22160 6 p.

Research output: Contribution to journal › Journal article › Research › peer-review

Transition1x - a dataset for building generalizable reactive machine learning potentials

Schreiner, M., Bhowmik, A., Vegge, T., Busk, J. & Winther, O., 2023, In: Scientific Data. 9, 9 p., 779.

Research output: Contribution to journal › Journal article › Research › peer-review

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Trends in CO₂ Reduction on Transition Metal Dichalcogenide Edges

Pedersen, P. D., Vegge, T., Bligaard, T. & Hansen, H. A., 2023, In: ACS Catalysis. 13, p. 2341-2350 10 p.

Research output: Contribution to journal › Journal article › Research › peer-review

Trends in High-Temperature H₂ Production on CeO₂ Co-Doped with Trivalent Cations in Solid Oxide Electrolysis Cells

Wu, T., Vegge, T. & Anton Hansen, H., 2023, In: Journal of Catalysis. 420, p. 1-8 8 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory

Rieger, L. H., Flores, E., Nielsen, K. F., Norby, P., Ayerbe, E., Winther, O., Vegge, T. & Bhowmik, A., 2023, In: Digital Discovery. 2, 1, p. 112-122 11 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Understanding the patterns that neural networks learn from chemical spectra

Rieger, L. H., Wilson, M., Vegge, T. & Flores, E., 2023, In: Digital Discovery. 2, 6, p. 1957-1968 12 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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2022

A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

Amici, J., Asinari, P., Ayerbe, E., Barboux, P., Bayle‐Guillemaud, P., Behm, R. J., Berecibar, M., Berg, E., Bhowmik, A., Bodoardo, S., Castelli, I. E., Cekic‐Laskovic, I., Christensen, R., Clark, S., Diehm, R., Dominko, R., Fichtner, M., Franco, A. A., Grimaud, A. & Guillet, N. & 29 others, Hahlin, M., Hartmann, S., Heiries, V., Hermansson, K., Heuer, A., Jana, S., Jabbour, L., Kallo, J., Latz, A., Lorrmann, H., Løvvik, O. M., Lyonnard, S., Meeus, M., Paillard, E., Perraud, S., Placke, T., Punckt, C., Raccurt, O., Ruhland, J., Sheridan, E., Stein, H., Tarascon, J., Trapp, V., Vegge, T., Weil, M., Wenzel, W., Winter, M., Wolf, A. & Edström, K., 2022, In: Advanced Energy Materials. 12, 17, 42 p., 2102785.

Research output: Contribution to journal › Review › peer-review

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Artificial Intelligence Applied to Battery Research: Hype or Reality?

Lombardo, T., Duquesnoy, M., El-Bouysidy, H., Årén, F., Gallo-Bueno, A., Jørgensen, P. B., Bhowmik, A., Demortière, A., Ayerbe, E., Alcaide, F., Reynaud, M., Carrasco, J., Grimaud, A., Zhang, C., Vegge, T., Johansson, P. & Franco, A. A., 2022, In: Chemical Reviews. 122, p. 10899–10969 71 p.

Research output: Contribution to journal › Review › peer-review

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Balanced nitrogen and hydrogen chemisorption by [RuH₆] catalytic center favors low-temperature NH₃ synthesis

Pan, J., Wang, Q., Guo, J., Hansen, H. A., Chen, P. & Vegge, T., 2022, In: Cell Reports Physical Science. 3, 7, 13 p., 100970.

Research output: Contribution to journal › Journal article › Research › peer-review

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Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks

Busk, J., Jørgensen, P. B., Bhowmik, A., Schmidt, M. N., Winther, O. & Vegge, T., 2022, In: Machine Learning: Science and Technology. 3, 1, 13 p., 015012.

Research output: Contribution to journal › Journal article › Research › peer-review

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Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Nandi, S., Busk, J., Jørgensen, P. B., Vegge, T. & Bhowmik, A., 2022, In: Journal of Chemical Information and Modeling. 62, 19, p. 4727-4735 9 p.

Research output: Contribution to journal › Journal article › Research › peer-review

Development of Magnesium Borate Electrolytes: Explaining the Success of Mg[B(hfip)₄]₂ Salt

Jankowski, P., Li, Z., Zhao-Karger, Z., Diemant, T., Fichtner, M., Vegge, T. & Lastra, J. M. G., 2022, In: Energy Storage Materials. 45, p. 1133-1143 11 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Dual Role of Mo₆S₈ in Polysulfide Conversion and Shuttle for Mg–S Batteries

Wang, L., Jankowski, P., Njel, C., Bauer, W., Li, Z., Meng, Z., Dasari, B., Vegge, T., García Lastra, J. M., Zhao-Karger, Z. & Fichtner, M., 2022, In: Advanced Science. 9, 7, 9 p., 2104605.

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Editorial to the Special Issue: How to Reinvent the Ways to Invent the Batteries of the Future – the Battery 2030+ Large-Scale Research Initiative Roadmap

Edström, K., Ayerbe, E., Castelli, I. E., Cekic‐Laskovic, I., Dominko, R., Grimaud, A., Vegge, T. & Wentzel, W., 2022, In: Advanced Energy Materials. 12, 17, 4 p., 2200644.

Research output: Contribution to journal › Editorial › peer-review

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Formation of a Complex Active Center by Ba₂RuH₆for Nondissociative Dinitrogen Activation and Ammonia Formation

Liu, C., Wang, Q., Guo, J., Vegge, T., Chen, P. & Hansen, H. A., 2022, In: ACS Catalysis. 12, 7, p. 4194-4202 9 p.

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Generation of Computational Data Sets for Machine Learning Applied to Battery Materials

Bhowmik, A., Bölle, F. T., Castelli, I. E., Chang, J. H., Lastra, J. M. G., Mathiesen, N. R., Tygesen, A. S. & Vegge, T., 2022, Atomic-Scale Modelling of Electrochemical Systems. Melander, M. M., Laurila, T. T. & Laasonen, K. (eds.). Wiley, p. 329-354 26 p.

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

Bhowmik, A., Berecibar, M., Casas-Cabanas, M., Csanyi, G., Dominko, R., Hermansson, K., Palacin, M. R., Stein, H. S. & Vegge, T., 2022, In: Advanced Energy Materials. 12, 17, 20 p., 2102698.

Research output: Contribution to journal › Review › peer-review

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Learning the laws of lithium-ion transport in electrolytes using symbolic regression

Flores, E., Wölke, C., Yan, P., Winter, M., Vegge, T., Cekic-Laskovic, I. & Bhowmik, A., 2022, In: Digital Discovery. 1, 4, p. 440-447 8 p.

Research output: Contribution to journal › Journal article › Research › peer-review

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Metal‐doped PdH(111) Catalysts for CO₂ Reduction

Ai, C., Vegge, T. & Hansen, H. A., 2022, In: ChemSusChem. 15, 10, 17 p., e202200008.

Research output: Contribution to journal › Journal article › Research › peer-review

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Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?

Diddens, D., Appiah, W. A., Mabrouk, Y., Heuer, A., Vegge, T. & Bhowmik, A., 2022, In: Advanced Materials Interfaces. 9, 8, 24 p., 2101734.

Research output: Contribution to journal › Review › peer-review

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NeuralNEB - Neural Networks can find Reaction Paths Fast

Schreiner, M., Bhowmik, A., Vegge, T., Jørgensen, P. B. & Winther, O., 2022, In: Machine Learning: Science and Technology. 3, 4, 13 p., 045022.

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Tejs Vegge

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