Full List of Publications with a Reticular Materials theme.

Leveraging General Molecular Fragments to Expand the Design Space of Metal-Organic Polyhedra

Patrick Butler, Simon D. Rihm, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Physical Chemistry Chemical Physics 28, 17787-17791, (2026).

Computational Modelling Workflows for Metal-Organic Polyhedra in The World Avatar

Patrick Butler, Simon D. Rihm, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Physical Chemistry Chemical Physics 28, 14828-14838, (2026).

Inverse Design of Metal−Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation

Patrick Butler, Simon D. Rihm, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Journal of Chemical Information and Modeling 66(7), 3933-3943, (2026).

Product design, synthesis, and lab automation with The World Avatar

Simon D. Rihm, Aleksandar Kondinski, and Markus Kraft, Current Opinion in Chemical Engineering 51, 101203, (2026).

Automated Assembly Modeling of Metal-Organic Polyhedra

Aleksandar Kondinski, Andrea M Oyarzún, Simon D. Rihm, Jiaru Bai, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, European Journal of Inorganic Chemistry 28(26), 202500115, (2025).

Extraction of chemical synthesis information using The World Avatar

Simon D. Rihm, Fabio Saluz, Aleksandar Kondinski, Jiaru Bai, Patrick Butler, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Digital Discovery 4(10), 2893-2909, (2025).

twa: The World Avatar Python package for dynamic knowledge graphs and its application in reticular chemistry

Jiaru Bai, Simon D. Rihm, Aleksandar Kondinski, Fabio Saluz, Xinhong Deng, George Brownbridge, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Digital Discovery 4(8), 2123-2135, (2025).

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).

Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation

Aleksandar Kondinski, Jiaru Bai, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Accounts of Chemical Research 56(2), 128-139, (2023).

Automated Rational Design of Metal-Organic Polyhedra

Aleksandar Kondinski, Angiras Menon, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Journal of the American Chemical Society 144(26), 11713-11728, (2022).