A bridge between trust and control: computational workflows meet automated battery cycling

Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P. Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia and Giovanni Pizzi

J. Mater. Chem. A, 2024, 12, 10773
DOI: 10.1039/D3TA06889G

Computational workflows for perovskites: case study for lanthanide manganites

Peter Kraus, Paolo Raiteri and Julian D. Gale

Phys. Chem. Chem. Phys., 2023, 25, 14799
DOI: 10.1039/D3CP00041A

The decade of artificial intelligence in chemistry and materials

Alán Aspuru-Guzik

Digital Discovery, 2023, 2, 10
DOI: 10.1039/D3DD90001K

yadg: yet another datagram

Peter Kraus, Nicolas Vetsch and Corsin Battaglia

JOSS, 2022, 7, 4166
DOI: 10.21105/joss.04166

Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences

Matthew L. Evans, Gian-Marco Rignanese, David Elbert and Peter Kraus

MRS Bulletin, 2025, 50, 838
DOI: 10.1557/s43577-025-00925-8

Dynamic catalysts and the digital age: Synthetic consequences

Robert Schloegl

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0288698

Defects in Al-Doped ZnO in Reactions with CO2 and H2: An In Situ/Operando cw ESR-Study

Zohreh Asadi, Peter Ziems, Clara Patricia Marshall, Daniel Delgado, Ralf Feyerherm, Frank Girgsdies, Wiebke Riedel, Christian Teutloff, Annette Trunschke and Thomas Risse

J. Phys. Chem. C, 2025, 129, 18841
DOI: 10.1021/acs.jpcc.5c05786

Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use

Clara Patricia Marshall, Julia Schumann and Annette Trunschke

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202302971

Revealing the Active State of a Cu/ZnO:Al Catalyst During Reverse Water–Gas Shift Reaction in an Operando Microwave Absorption Study

Zohreh Asadi, Clara Patricia Marshall, Annette Trunschke and Thomas Risse

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202504280

From Powder to Pouch Cell: Setting up a Sodium‐Ion Battery Reference System Based on Na3V2(PO4)3/C and Hard Carbon

Pirmin Stüble, Cedric Müller, Nicole Bohn, Marcus Müller, Andreas Hofmann, Tolga Akçay, Julian Klemens, Arnd Koeppe, Satish Kolli, Deepalaxmi Rajagopal, Holger Geßwein, Wilhelm Schabel, Philip Scharfer, Michael Selzer, Joachim R. Binder and Anna Smith

Batteries & Supercaps, 2024, 7
DOI: 10.1002/batt.202400406

Data as a Key Resource in Catalysis: A Community Account

Pedro S. F. Mendes, Núria López, Sandip De, Rebecca Fushimi, Ramazan Yildirim and Annette Trunschke

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202501226

Operando‐Mikrowellenabsorptionsstudie zur Untersuchung des aktiven Zustands eines Cu/ZnO:Al‐Katalysators während der inversen Wassergas‐Shift‐Reaktion

Zohreh Asadi, Clara Patricia Marshall, Annette Trunschke and Thomas Risse

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202504280

Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics

Alessandro Senocrate, Francesco Bernasconi, Peter Kraus, Nukorn Plainpan, Jens Trafkowski, Fabian Tolle, Thomas Weber, Ulrich Sauter and Corsin Battaglia

Nat Catal, 2024, 7, 742
DOI: 10.1038/s41929-024-01172-x

Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use

Clara Patricia Marshall, Julia Schumann and Annette Trunschke

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202302971