Scientific publications

2025

 

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

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

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

Electrochemical CO2 reduction: Predicting the selectivity

Michael Mirabueno Albrechtsen, Alexander Bagger
Current Opinion in Electrochemistry, Vol 50

MolMiner: Transformer architecture for fragment-based autoregressive generation of molecular stories

Raul Ortega Ochoa, Tejs Vegge, Jes Frellsen
arXiv, [v1] Sun, 10 Nov 2024

NOX reduction mechanism: Thermal vs electrochemical step

Mohd Riyaz, Alexander Bagger
Electrochimica Acta, Vol 513

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

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

 

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

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

ArtiSAN: Navigating the complexity of material structures with deep reinforcement learning

Jonas Elsborg, Arghya Bhowmik 
Machine Learning: Science and Technololy, 5, 035043 , 2024.

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.

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.

Catalysis of C-N Coupling on High-Entropy Alloys

Mads K. Plenge, Jack K. Pedersen, Alexander Bagger, Jan Rossmeisl
Journal of Catalysis, Vo 430

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.

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.

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.

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

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

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

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

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.

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. 

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.

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

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.

Power electronics in wind generation systems

Frede Blaabjerg, Meng Chen, Liang Huang 
Nature Reviews Electrical Engineering, 1, 234-250, 2024.

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.

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

 

2023

 

Metal–organic framework electrocatalysis: More than a sum of parts ?

Alexander Bagger and Aron Walsh
APL Energy, Volume 1, Issue 3, 2023.

Reduction reactions versus hydrogen

Alexander Bagger
Current Opinion in Electrochemistry, Volume 40, 2023.

 

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
ACS Catalysis, Volume 13, Issue 22, 2023.