Scientific publications
2025
Activity-Selectivity Trends in Electrochemical Urea Synthesis: Co-reduction of CO2 and Nitrate over Single-Site Catalysts
Qinglan Zhao, Yushen Liu, Yuan Zhang, Shangqian Zhu, Hongming Xu, Mohammad Farhadpour, Fei Xiao, Xueping Qin, Tejs Vegge, and Minhua Shao
Adv. Science (2025).
https://doi.org/10.1002/advs.202501882
Advancing the Synthesis for Perdeuterated Small Organic Chemicals via Electrochemical CO2 Reduction
BÓ Joensen, Q Xu, K Enemark-Rasmussen, V Frankland, AP Periasamy, JR Varcoe, I Chorkendorff, B Seger
ACS Catalysis 2025 15 (2), 1038-1045
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman, Luke Bertels, Daniel Claudino, Rishab Dutta, Laura Gagliardi, Scott Godwin, Niranjan Govind, Martin Head-Gordon, Matthew Hermes, Karol Kowalski, Ang Li, Chenxu Liu, Junyu Liu, Ping Liu, Juan M. Garcia-Lustra, Daniel Mejia-Rodriguez, Karl Mueller, Matthew Otten, Bo Peng, Mark Raugus, Markus Reiher, Paul Rigor, Wendy Shaw, Mark van Schilfgaarde, Tejs Vegge, Yu Zhang, Muqing Zheng, Linghua Zhu
ArXiv, [v1], 24 Jun 2025
https://doi.org/10.48550/arXiv.2506.19337
A Perspective on the Reaction Mechanisms of CO2 Electrolysis
Brian Seger, Georg Kastlunger, Alexander Bagger and Soren B. Scott
ACS Energy Letters, Vol 10/Issue 5, 18 Apr 2025
https://doi.org/10.1021/acsenergylett.4c03599
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman, Luke Bertels, Daniel Claudino, Rishab Dutta, Laura Gagliardi, Scott Godwin, Niranjan Govind, Martin Head-Gordon, Matthew Hermes, Karol Kowalski, Ang Li, Chenxu Liu, Junyu Liu, Ping Liu, Juan M. Garcia-Lustra, Daniel Mejia-Rodriguez, Karl Mueller, Matthew Otten, Bo Peng, Mark Raugus, Markus Reiher, Paul Rigor, Wendy Shaw, Mark van Schilfgaarde, Tejs Vegge, Yu Zhang, Muqing Zheng, Linghua Zhu
Journal of Chemical Theory and Computation, accepted (2025).
https://doi.org/10.48550/arXiv.2506.19337
A tomographic interpretation of structure-property relations for materials discovery
Raul Ortega-Ochoa, Alán Aspuru-Guzik, Tejs Vegge, Tonio Buonassisi
arXiv, [v1] Thu, 30 Jan 2025
https://doi.org/10.48550/arXiv.2501.18163
Activity-Selectivity Trends in Electrochemical Urea Synthesis: Co-reduction of CO2 and Nitrate over Single-Site Catalysts
Qinglan Zhao, Yushen Liu, Yuan Zhang, Shangqian Zhu, Hongming Xu, Mohammad Farhadpour, Fei Xiao, Xueping Qin, Tejs Vegge, and Minhua Shao
Adv. Science, 08 May 2025
https://doi.org/10.1002/advs.202501882
Adsorption Dynamics and Electric Double Layer Properties at Pt(100) Electrodes
H. Yu, R. Sechi, Q. Liao, et al.
Adv. Mater. Interfaces (2025): e00680
https://doi.org/10.1002/admi.202500680
AMPERE-2: an open-hardware, robotic platform for automated electrodeposition and electrochemical validation
Nis Fisker-Bødker, Daniel Persaud, Yang Bai, Mark Kozdrasd, Tejs Vegge, Jason Hattrick-Simpers and Jin Hyun
Digital Discovery, 20 July 2025
https://doi.org/10.1039/D5DD00180C
An Adsorption Isotherm that Includes the Interactions Between Adsorbates
S. Hansen, B. Sjølin, I. Castelli, T. Vegge, A. Christensen, J. M. Christensen
J. Phys. Chem. C, 10 March 2025
https://doi.org/10.1021/acs.jpcc.4c08754
An extendible component-based multiphysics model of a single alkaline water electrolysis cell
Vicente Olguín Godoy, Pooya Davari, Henrik Lund Fransen, Frede Blaabjerg
International Journal of Hydrogen Energy
Autonomous nanoparticle synthesis by design
Andy S Anker, Jonas H Jensen, Miguel Gonzalez-Duque, Rodrigo Moreno, Aleksandra Smolska, Mikkel Juelsholt, Vincent Hardion, Mads RV Jorgensen, Andres Faina, Jonathan Quinson, Kasper Stoy, Tejs Vegge
AXriv (2025).
https://doi.org/10.48550/arXiv.2505.13571
Causes of and mitigation approaches for salt deposition in CO2 electrolysis
B Seger
Nature Chemical Engineering, 2025. 1-4
Copper-rich PdxCu1-x alloy nanoparticles as catalyst for electrochemical reduction of CO2
Bertelsen, A. D.; Klemmt, R.; Bøjesen, E. D.; Iversen, B. B.
Chem. Mater. 2025, 37, 6619–6628
Connecting the concepts of quantum state tomography and molecular representations for machine learning
Raul Ortega-Ochoa, Luis Mantilla Calderón, Juan Bernardo Perez Sanchez, Mohsen Bagherimehrab, Abdulrahman Aldossary, Tejs Vegge, Tonio Buonassisi, Alán Aspuru-Guzik
ChemRxiv (2025).
https://doi.org/10.26434/chemrxiv-2025-653md
Democratizing self-driving labs through user-developed automation infrastructure
Brenden Pelkie, Sterling Baird, Eunice Aissi, Kenzo Aspuru-Takata, Yang Cao, Jin Hyun Chang, Kshitij Gambhir, Wm Salt Hale, Lucy Hao, Chance Hattrick, Jason E Hein, Danli Luo, Owen A. Melville, Monique Ngan, Louie Lucas Bisgaard Nyeland, Nadya Peek, Maria Politi, Ethan Rajkumar, Alexander E. Siemenn, Blair Subbaraman, Sonya Vasquez, Jeffrey Watchorn, Wenyu Zhang, Rógvi Ziskason, Lilo Pozzo, Tonio Buonassisi, Tejs Vegge
ChemRxiv®; 13 February 2025, Version 1
https://doi.org/10.26434/chemrxiv-2025-zhkrf
Depth-Profiling Cation Location and Oxidation States of Ni Foam Electrodes in Fe/Co-Enriched Electrolytes under Alkaline Water Oxidation Conditions
Chalil Oglou, R.; Ceccato, M.; Frederiksen, M. L.; Shavorskiy, A.; Bentien, A.; Lauritsen, J. V.
ACS Catalysis 2025, 15 (20), 17122-17132. DOI: 10.1021/acscatal.5c04791.
Digital Twin Approach for Fault Diagnosis in Photovoltaic Plant DC–DC Converters
Hueros-Barrios PJ, Rodríguez Sánchez FJ, Martín Sánchez P, Santos-Pérez C, Sangwongwanich A, Novak M, Blaabjerg F.
Sensors (Basel). 2025 Jul 10;25(14):4323, doi: 10.3390/s25144323
Discovering Chemical Space from First Principles with Reinforcement Learning
Bjarke Hastrup, Francois Cornet, Tejs Vegge, Arghya Bhowmik
Research Square (2025).
https://doi.org/10.21203/rs.3.rs-6900238/v1
ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals
Jonas Elsborg, Luca Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
arXiv, [v1] Tue, 11 Mar 2025
https://doi.org/10.48550/arXiv.2503.08305
Electrochemical CO2 reduction: Predicting the selectivity
Michael Mirabueno Albrechtsen, Alexander Bagger
Current Opinion in Electrochemistry, Vol 50
https://doi.org/10.1016/j.coelec.2025.101642
Electrochemical CO2 Valorization Pathways and Processes toward C2 to C6 Products: Acetylene, Propylene, Butadiene, and Benzene
Jorge Ferreira de Araújo, Jan Rossmeisl, Hanqing Yin, Xingli Wang, Alexander Bagger and Peter Strasser
ACS Energy Letters, Vol 10/Issue 5, 29 Apr, 2025
https://doi.org/10.1021/acsenergylett.5c00467
Electrolyte Effects in Membrane‐Electrode‐Assembly CO Electrolysis
Q Xu, BÓ Joensen, NC Kani, A Sartori, T Willson, JR Varcoe, L Riillo, A Ramunni, J Drnec, I Chorkendorff, B Seger
Angewandte Chemie International Edition 2025. 64 (22), e202501505
Electrolyte effects in proton-electron transfer reactions and implications for renewable fuels and chemicals synthesis
P. Sebastián-Pascual, A. Herzog, Y. Zhang, Y. Shao-Horn, M. Escudero-Escribano
Nature Catalysis (2025), 8, 986
Empowering Lab Education: Integrating a Vision-Based Monitoring System with Small-Scale Self-Driving Experiment Platforms
Junru Ren; Nis Fisker-Bødker; Ronja Güldenring; Jin Hyun Chang; Tejs Vegge; Ole Ravn
2025 IEEE/SICE International Symposium on System Integration (SII), IEEE Xplore, 12 February 2025
https://doi.org/10.1109/SII59315.2025.10870899
Enhancing Carbon Dioxide Reduction Performance on Copper via Surface Reconstruction Induced by Spontaneous Diazonium Salt Grafting
Nazari, P.; Zhao, S.; Christensen, O.; Sun, Z.; Ceccato, M.; Lauritsen, J. V.; Pedersen, S. U.; Rossmeisl, J.; Rosas-Hernández, A.; Daasbjerg, K.
Journal of the American Chemical Society 2025, 147 (34), 31395-31408. DOI: 10.1021/jacs.5c11431.
FastCat - Autonomous Discovery of Multielement LDH Alloy Catalysts for Alkaline OER
Nis Fisker-Bødker, Enzo Rafaelle Moretti, Jin Hyun Chang, Tejs Vegge
ChemXriv, 09 July 2025, Version 1
https://doi.org/10.1002/aidi.202500138
First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions
Sechi, R.; Kastlunger, G.; Bhowmik, A.; Hansen, H. A.
J. Chem. Theory Comput. 2025, 21, 10, 5279–5290
https://doi.org/10.1021/acs.jctc.5c00406
Future E-Mobility: Advancing Toward More Efficient and Sustainable Transportation
H. Cui, R. K. Surapaneni, B. Eckardt, L. Tolbert, F. Blaabjerg and L. Lorenz,
IEEE Power Electronics Magazine, vol. 12, no. 2, pp. 46-53, June 2025, doi: 10.1109/MPEL.2025.3560205
GO-Diff: Data-free and amortized global structure optimization
Nikolaj Rønne, Tejs Vegge, Arghya Bhowmik
ArXiv, (2025).
https://doi.org/10.48550/arXiv.2510.13448
In-situ investigation of cation transport across anion exchange membranes in membrane electrode assembly electrolyzers
NC Kani, Y Qiao, E Plaza-Mayoral, A Sartori, J Drnec, B Seger
JACS 2025, Accepted
In Situ Structural Evolution and Activity Descriptor of Atomically Dispersed Catalysts During Nitrate Electroreduction
Daniel S. Braga, Angus Pedersen, Mohd Riyaz, Jesús Barrio, Alexander Bagger, Itamar T. Neckel, Thiago M. Mariano, Manuel E. G. Winkler, Ifan E. L. Stephens, Maria-Magdalena Titirici, Raphael Nagao
22 Aug, 2025
https://doi.org/10.1002/advs.202510282
In situ X-ray diffraction guided synthesis of Ni2P nanoparticles for the Oxygen Evolution Reaction
Borup, A. B.; Phan, N. Q. T.; Kløve, M.; Bertelsen, A. D.; Støckler, L. J.; Iversen, B. B. J. Mater
Chem. A 2025, 13, 21876
Interesting Signals from Electrochemical Mass Spectrometry: Are They Real? Probably Not. Chemical Ionization Can Distort Electron Ionization Mass Spectra
Y Qiao, B Seger
ACS Electrochemistry 2025, 1 (9), 1677-1686
MolMiner: Transformer architecture for fragment-based autoregressive generation of molecular stories
Raul Ortega Ochoa, Tejs Vegge, Jes Frellsen
arXiv, [v1] Sun, 10 Nov 2024
https://doi.org/10.48550/arXiv.2411.06608
NOX reduction mechanism: Thermal vs electrochemical step
Mohd Riyaz, Alexander Bagger
Electrochimica Acta, Vol 513
https://doi.org/10.1016/j.electacta.2024.145429
One-step synthesis of anatase TiO2 nanoparticles using a non-mixing continuous flow solvothermal reactor
Nemet, N. A. I.; Bertelsen, A. D.; Kløve, M.; Mamakhel, A. H.; Iversen, B. B.
Cryst. Growth. Des. 2025, 25, 1044-1052
Operando Characterization of Porous Nickel Foam Water Splitting Electrodes Using Near-Ambient Pressure X-ray Photoelectron Spectroscopy
Chalil Oglou, R.; Frederiksen, M. L.; Sun, Z.; Ceccato, M.; Shavorskiy, A.; Lauritsen, J. V.
The Journal of Physical Chemistry Letters 2025, 16 (14), 3597-3605. DOI: 10.1021/acs.jpclett.4c03362.
Operando X-ray characterization platform to unravel catalyst degradation under accelerated stress testing in CO2 electrolysis
Q Xu, JA Zamora Zeledón, BÓ Joensen, L Trotochaud, A Sartori, LM Kaas, AB Moss, M Mirolo, L Mairena, S Huynh, S Garg, S Helveg, I Chorkendorff, S Zhao, B Seger, J Drnec
Nature Nanotechnology 2025, 1-8
Physics-based Modelling of Degradation in Alkaline Water Electrolysis Cells due to Reverse Currents
Vicente Olguín Godoy, Pooya Davari, Henrik Lund Fransen, Frede Blaabjerg
IECON 2025
Power for AI and AI for Power: The Infinite Entanglement Between Artificial Intelligence and Power Electronics Systems
M. Chen et al.
IEEE Power Electronics Magazine, vol. 12, no. 1, pp. 37-43, March 2025, doi: 10.1109/MPEL.2024.3524742
Power-to-X in Regional Energy Systems: Planning, Operation, Control, and Market Perspectives
Anvari-Moghaddam, A., Ghaemi, S., You, S., & Blaabjerg, F. (Eds.)
Taylor & Francis, (2025), 528p.
https://doi.org/10.1201/9781032719436
Predicting electrocatalytic urea synthesis using a two-dimensional descriptor
Amy Wuttke & Alexander Bagger
Communications Chemistry, 03 Feb, 2025
https://doi.org/10.1038/s42004-025-01424-2
Properties of a Co-Porphyrin 2D Covalent Monolayer on Au(111) for the Oxygen Reduction and Evolution Reaction
Vestergaard, A. K.; Zhao, S.; Leidinger, P. M.; Sun, Z.; Daasbjerg, K.; Lauritsen, J. V.
The Journal of Physical Chemistry C 2025, 129 (27), 12341-12350. DOI: 10.1021/acs.jpcc.5c02774
Recent progress in mechanistic insights into cation effects on electrochemical CO2 reduction reactions
Xueping Qin, Renata Sechi, Heine Anton Hansen
Curr. Opin. Electrochem, Vol 49
https://doi.org/10.1016/j.coelec.2024.101614
Replacing Classical Algorithms to Determine the Reliability of Power Electronic Converters: An AI Method Based on the Nonlinear Autoregressive with Exogeneous Inputs Artificial Neural Network
D. Minott, M. Davari, I. Otchere and F. Blaabjerg,
SoutheastCon 2025, Concord, NC, USA, 2025, pp. 707-712, doi: 10.1109/SoutheastCon56624.2025.10971482
Revisiting Active Site Quantification in CO2 Electroreduction: The Case for CO Displacement
Yuxiang Zhou, Benjamin Bowers, Alexander Bagger, Guangmeimei Yang, Ludmilla Steier, Mary P. Ryan, Ifan E. L. Stephens
ACS Energy Letters, Vol 10/Issue 9, 11 Aug, 2025
https://doi.org/10.1021/acsenergylett.5c01642
Same FeN4 Active Site, Different Activity: How Redox Peaks Control Oxygen Reduction on Fe Macrocycles
Silvia Favero, Ruixuan Chen, Joyce Cheung, Luke Higgins, Hui Luo, Mengnan Wang, Jesus Barrio, Maria Magdalena Titirici, Alexander Bagger, Ifan E. L. Stephens
ACS Electrochemistry, January 8, 2025
https://doi.org/10.1021/acselectrochem.4c00146
Science acceleration and accessibility with self-driving labs
Richard B. Canty, Jeffrey A. Bennett, Keith A. Brown, Tonio Buonassisi, Sergei V. Kalinin, John R. Kitchin, Benji Maruyama, Robert G. Moore, Joshua Schrier, Martin Seifrid, Shijing Sun, Tejs Vegge, M. Abolhasani
Nature Commun., 16, 3856, 24 April 2025
https://doi.org/10.1038/s41467-025-59231-1
Shoot from the HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
AXriv (2025).
https://doi.org/10.48550/arXiv.2509.21624
Strain Engineering in Ba7Nb4MoO20 Hexagonal Perovskites for Enhanced Oxygen-Ion Conductivity
Armando Antonio Morin-Martinez; Baby R. Dhanalakshmi; Tejs Vegge; Vincenzo Esposito; Ivano Castelli
ACS Mater Lett., 7, 2633-2638 (2025).
https://doi.org/10.1021/acsmaterialslett.5c00520
The future of clean transportation: Hydrogen, batteries, ammonia, and green methane in perspective
Pukazhselvan D., Sandhya K.S., Fagg D.P., Blaabjerg F.
Renewable and Sustainable Energy Reviews, 226, art. no. 116286, 2026, DOI: 10.1016/j.rser.2025.116286
The importance of gas purity in catalytic ammonia synthesis
S. Hansen, B. Sjølin, I. Castelli, T. Vegge, A. Christensen, J. M. Christensen
J Catal, 116223, 20 May 2025
https://doi.org/10.1016/j.jcat.2025.116223
The Necessity of Dynamic Workflow Managers for Advancing Self-driving Labs and Optimisers
Simon K. Steensen; Patrick W. V. Butler; Jesper R. Pedersen; Nis Fisker-Bødker; Tejs Vegge; Jin Hyun Chang; Ivano E. Castelli
Adv. Intelligent Discovery, 09 July 2025
http://doi.org/10.1002/aidi.202500067
Thermally Robust Plasmonic Nanorings from Titanium Nitride
Baami González, X.; Leidinger, P. M.; Rente, B.; Bower, R.; Lauritsen, J. V.; Petrov, P. K.; Sutherland, D. S.
ACS Omega 2025. DOI: 10.1021/acsomega.5c08679.
Unlocking the Future: A Commercial Take on R&D for Emerging Electrochemical Technologies
MM Ayyub, D Hursán, M Saccoccio, S Mezzavilla, C Janáky, B Seger
ACS Energy Letters 2025. 10 (8), 3670-3680
2024
A foundation model for atomistic chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, Xavier R. Advincula, Mark Asta, William J. Baldwin, Noam Bernstein, Arghya Bhowmik, Samuel M. Blau, Vlad Cărare, James P. Darby, Sandip De, Flaviano Della Pia, Volker L. Deringer, Rokas Elijošius, Zakariya El-Machachi, Edvin Fako, Andrea C. Ferrari, Annalena Genreith-Schriever, Janine George, Rhys E. A. Goodall, Clare P. Grey, Shuang Han, Will Handley, Hendrik H. Heenen, Kersti Hermansson, Christian Holm, Jad Jaafar, Stephan Hofmann, Konstantin S. Jakob, Hyunwook Jung, Venkat Kapil, Aaron D. Kaplan, Nima Karimitari, Namu Kroupa, Jolla Kullgren, Matthew C. Kuner, Domantas Kuryla, Guoda Liepuoniute, Johannes T. Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J. Harry Moore, Aakash A. Naik, Samuel P. Niblett, Sam Walton Norwood, Niamh O'Neill, Christoph Ortner, Kristin A. Persson, Karsten Reuter, Andrew S. Rosen, Lars L. Schaaf, Christoph Schran, Eric Sivonxay, Tamás K. Stenczel, Viktor Svahn, Christopher Sutton, Cas van der Oord, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C. Witt, Fabian Zills, Gábor Csányi
arXiv, [v1] Fri, 29 Dec 2023, [v2] Fri, 1 Mar 2024
https://doi.org/10.1063/5.0297006 (2025); https://doi.org/10.48550/arXiv.2401.00096 (2023).
An Adsorption Isotherm That Includes the Interactions between Adsorbates
Simon I. Hansen, Benjamin H. Sjo̷lin, Ivano, E. Castelli, Tejs Vegge, Anker D. Jensen, Jakob M. Christensen
The Journal of Physical Chemistry C, Vol 129, Issue 11, 5393–5407
https://doi.org/10.1021/acs.jpcc.4c08754
ArtiSAN: Navigating the complexity of material structures with deep reinforcement learning
Jonas Elsborg, Arghya Bhowmik
Machine Learning: Science and Technololy, 5, 035043 , 2024.
https://doi.org/10.1088/2632-2153/ad69ff
Autonomous battery optimisation by deploying distributed experiments and simulations
Monika Vogler, Simon K. Steensen, Francisco Fernando Ramirez, Leon Merker, Jonas Busk, Johan M. Carlsson, Laura Hannemose Rieger, Bojing Zhang, Francois Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberscek, Ivano E. Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, and Helge S. Stein
Advanced Energy Materials, 2403263 (1 -13) , 2024.
https://doi.org/10.1002/aenm.202470204
CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations
Paolo de Blasio, Jonas Elsborg, Tejs Vegge, Eibar Flores & Arghya Bhowmik
Scientific data, 11, Article number: 750, 2024.
https://doi.org/10.1038/s41597-024-03575-8
Catalysis of C-N Coupling on High-Entropy Alloys
Mads K. Plenge, Jack K. Pedersen, Alexander Bagger, Jan Rossmeisl
Journal of Catalysis, Vo 430
https://doi.org/10.1016/j.jcat.2024.115322
CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning
Xin Yang, Martin Hoffmann Petersen, Renata Sechi, William Sandholt Hansen, Sam Walton Norwood, Yogeshwaran Krishnan, Smobin Vincent, Jonas Busk, Francois Raymond J Cornet, Ole Winther, Juan Maria Garcia Lastra, Tejs Vegge, Heine Anton Hansen, Arghya Bhowmik
ChemRxiv®, Working Paper, Version 1, February 2024.
https://doi.org/10.26434/chemrxiv-2024-p5t3l
Electrochemical CO2 Activation and Valorization on Metallic Copper and Carbon-Embedded N-Coordinated Single Metal MNC Catalysts
Xingli Wang, Wen Ju, Liang Liang, Mohd Riyaz, Alexander Bagger, Michael Filippi, Jan Rossmeisl, Peter Strasser
Angewandte Chemie, 136, e202401821 (1-17), 2024.
https://doi.org/10.1002/ange.202401821
Electrochemical Nitrogen Reduction: The Energetic Distance to Lithium
Alexander Bagger, Romain Tort, Maria-Magdalena Titirici, Aron Walsh, and Ifan E. L. Stephens
ACS Energy Letters, Volume 9, Issue 10, 2024.
https://doi.org/10.1021/acsenergylett.4c01638
First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions
Renata Sechi, Georg Kastlunger, Arghya Bhowmik, Heine Anton Hansen
ChemRxiv®, 24 December 2024, Version 1
https://doi.org/10.26434/chemrxiv-2024-t8znn
Formation Mechanism and Hydrothermal Synthesis of Highly Active Ir1–xRuxO2 Nanoparticles for the Oxygen Evolution Reaction
Andreas Dueholm Bertelsen, Magnus Kløve, Nils Lau Nyborg Broge, Martin Bondesgaard, Rasmus Baden Stubkjær, Ann-Christin Dippel, Qinyu Li, Richard Tilley, Mads Ry Vogel Jørgensen, Bo Brummerstedt Iversen
J. Am. Chem. Soc., Vol 146, Issue 34, 23729-23740
https://doi.org/10.1021/jacs.4c04607
H2S-Treated Nickel Foam Electrocatalyst for Alkaline Water Electrolysis under Industrial Conditions
Soffi E.S. Olesen, Anders W. Jensen, Magnus Kløve, Filippo Fenini, Jesper Nissen, Bo B. Iversen, Anders Bentien, Lars P. Nielsen
ACS Catalysis, Vol 14, Issue 16, 11931–11940
https://doi.org/10.1021/acscatal.4c02778
High-Pressure Solid Oxide Electrolysis Cell (SOEC) Dynamic Operation for Enhanced Power-to-X (P2X) Applications
Yaqi Li, Xiaoti Cui, Søren Højgaard Jensen and Frede Blaabjerg
https://doi.org/10.1109/ECCE55643.2024.10861389
MACE-MP: A foundation model for atomistic chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, Xavier R. Advincula, Mark Asta, Matthew Avaylon, William J. Baldwin, Fabian Berger, Noam Bernstein, Arghya Bhowmik, Samuel M. Blau, Vlad Cărare, James P. Darby, Sandip De, Flaviano Della Pia, Volker L. Deringer, Rokas Elijošius, Zakariya El-Machachi, Fabio Falcioni, Edvin Fako, Andrea C. Ferrari, Annalena Genreith-Schriever, Janine George, Rhys E. A. Goodall, Clare P. Grey, Petr Grigorev, Shuang Han, Will Handley, Hendrik H. Heenen, Kersti Hermansson, Christian Holm, Jad Jaafar, Stephan Hofmann, Konstantin S. Jakob, Hyunwook Jung, Venkat Kapil, Aaron D. Kaplan, Nima Karimitari, James R. Kermode, Namu Kroupa, Jolla Kullgren, Matthew C. Kuner, Domantas Kuryla, Guoda Liepuoniute, Johannes T. Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J. Harry Moore, Aakash A. Naik, Samuel P. Niblett, Sam Walton Norwood, Niamh O'Neill, Christoph Ortner, Kristin A. Persson, Karsten Reuter, Andrew S. Rosen, Lars L. Schaaf, Christoph Schran, Benjamin X. Shi, Eric Sivonxay, Tamás K. Stenczel, Viktor Svahn, Christopher Sutton, Thomas D. Swinburne, Jules Tilly, Cas van der Oord, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C. Witt, Fabian Zills, Gábor Csányi
ArXiv, Submitted on 29 Dec 2023 (v1), last revised 1 Mar 2024.
https://doi.org/10.48550/arXiv.2401.00096
Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges
Simon P. Stier, Christoph Kreisbeck, Holger Ihssen, Matthias Albert Popp, Jens Hauch,Kourosh Malek, Marine Reynaud, T.P.M. Goumans, Johan Carlsson, Ilian Todorov,Lukas Gold, Andreas Räder, Wolfgang Wenzel, Shahbaz Tareq Bandesha, Philippe Jacques,Francisco Garcia-Moreno, Oier Arcelus, Pascal Friederich, Simon Clark, Mario Maglione,Anssi Laukkanen, Ivano Eligio Castelli, Javier Carrasco, Montserrat Casas Cabanas,Helge Sören Stein, Ozlem Ozcan, David Elbert, Karsten Reuter, Christoph Scheurer, Masahiko Demura, Sang Soo Han, Tejs Vegge, Sawako Nakamae, Monica Fabrizio, and Mark Kozdras
Advanced Materials, 22407791 (1-26), 2024.
https://doi.org/10.1002/adma.202407791
Modulating Activity and Selectivity of CO2 Electroreductions at Au–Water Interfaces via Engineering Local Cation Condition
Xueping Qin, Tejs Vegge, and Heine Anton Hansen
ACS Catalysis, Volume 14, Issue 11, 2024.
https://doi.org/10.1021/acscatal.4c00639
Operando Characterization of Porous Nickel Foam Water Splitting Electrodes using Near Ambient Pressure X-ray Photoelectron Spectroscopy
Ramadan Chalil Oglou, Morten Linding Frederiksen, Zhaozong Sun Author, Marcel Ceccato, Andrey Shavorskiy, Jeppe Vang Lauritsen
ChemRxiv®, 27 November 2024, Version 1
https://doi.org/10.26434/chemrxiv-2024-lqn9z
PerQueue: Managing Complex and Dynamic Workflows
Benjamin Heckscher Sjølin, William Sandholt Hansen, Armando Antonio Morin-Martinez, Martin Hoffmann Petersen, Laura Hannemose Rieger, Tejs Vegge, Juan Maria García-Lastra and Ivano E. Castelli
Digital Discovery, 9, 2024.
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Power electronics in wind generation systems
Frede Blaabjerg, Meng Chen, Liang Huang
Nature Reviews Electrical Engineering, 1, 234-250, 2024.
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Precious Metal Free Hydrogen Evolution Catalyst Design and Application
Anders A. Feidenhans’l, Yagya N. Regmi, Chao Wei, Dong Xia, Jakob Kibsgaard, Laurie A. King
Chemical Reviews, Volume 124, Issue 9, 2024.
https://doi.org/10.1021/acs.chemrev.3c00712
The Missing Link for Electrochemical CO2 Reduction: Classification of CO vs HCOOH Selectivity via PCA, Reaction Pathways, and Coverage Analysis
Oliver Christensen, Alexander Bagger, Jan Rossmeisl
ACS Catalysis, Vol 14, Issue 4, 2151–2161
https://doi.org/10.1021/acscatal.3c04851
2023
Metal–organic framework electrocatalysis: More than a sum of parts?
Alexander Bagger and Aron Walsh
APL Energy, Volume 1, Issue 3, 2023.
https://doi.org/10.1063/5.0173239
Reduction reactions versus hydrogen
Alexander Bagger
Current Opinion in Electrochemistry, Volume 40, 2023.
https://doi.org/10.1016/j.coelec.2023.101339
Searching for the Rules of Electrochemical Nitrogen Fixation
Romain Tort, Alexander Bagger, Olivia Westhead, Yasuyuki Kondo, Artem Khobnya, Anna Winiwarter, Bethan J. V. Davies, Aron Walsh, Yu Katayama, Yuki Yamada, Mary P. Ryan, Maria-Magdalena Titirici, and Ifan E. L. Stephens
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