2024

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.

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.

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.

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.

2023

Reduction reactions versus hydrogen

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

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

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