This section presents a record of the group's publications to date. Most of these publications are drawn from preprints, many of which are available in full in the Preprints section. To find out about the group's work in detail you are invited to review the relevant preprint as appropriate.The broad interests of the group are reflected in the wide spectrum of publications in which the group's work is published, ranging from the Journal of Computational Physics to Combustion and Flame and including specialist computational methods journals such as Monte Carlo Methods and Applications.
Recent Publications
Natural language access point to digital metal–organic polyhedra chemistry in The World Avatar
Simon D. Rihm, Dan N. Tran, Aleksandar Kondinski, Laura Pascazio, Fabio Saluz, Xinhong Deng, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Data-Centric Engineering 6, 22, (2025).
Municipal heat planning within The World Avatar
Yi-Kai Tsai, Markus Hofmeister, Srishti Ganguly, Kushagar Rustagi, Yong Ren Tan, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Energy and AI 20, 100479, (2025).
A Platform Ecosystem Providing New Data For The Energy Transition
Markus Duchon, Jessy Matar, Mahsa Faraji Shoyari, Alexander Perzylo, Ingmar Kessler, Patrick Buchenberg, Philipp Kuhn, Thomas Hamacher, Thorsten Schlachter, Wolfgang Süss, Nguyen Xuan Thinh, Haniyeh Ebrahimi Salari, Jasmin Latko, Minsheng Xu, Maxim Shamovich, Dominik Schlütter, Jérôme Frisch, Kushagar Rustagi, Markus Kraft, Carolin Ayasse, Florian Steinke, Michael Metzger, and Laura Kuper, ACM SIGENERGY Energy Informatics Review 4(4), 226-237, (2025).
Exploring the potential landscape of chemical engineering science
Claire S Adjiman, Panagiota Angeli, André Bardow, Stacey F Bent, Nigel Brandon, Katie Galloway, Raymond J Gorte, Gonzalo Guillén-Gosálbez, Claudia Gutiérrez-Antonio, Marta C Hatzell, Michael C Jewett, Marlene Kanga, Michael Köpke, Markus Kraft, Ung Lee, Yayuan Liu, Guanghui Ma, Ewa Marek, Massimo Morbidelli, Eranda Nikolla, Maria Papathanasiou, Ah-Hyung Alissa Park, Ingo Pinnau, Shi-Zhang Qiao, Vivek V Ranade, Luis Ricardez-Sandoval, Sindia M Rivera-Jiménez, Kirti Chandra Sahu, Berend Smit, Randall Q Snurr, Cíntia Soares, Kevin Solomon, Kazuhiro Takanabe, Xiaonan Wang, Fei Wei, Matthias Wesseling, Kathryn Whitehead, John M Woodley, Zaiku Xie, and Yushan Yan, Nature Chemical Engineering 2, 19-25, (2025).