Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

by Nurkowski, Daniel, Jasper, Ahren W., Akroyd, Jethro, Kraft, Markus
Published 2017

An assessment of the viability of alternatives to biodiesel transport fuels

by Kächele, Rebecca, Nurkowski, Daniel, Martin, Jacob, Akroyd, Jethro, Kraft, Markus
Published 2021

Question answering system for chemistry—a semantic agent extension

by Zhou, Xiaochi, Nurkowski, Daniel, Menon, Angiras, Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
Published 2024

Automated rational design of metal-organic polyhedra

by Kondinski, Aleksandar, Menon, Angiras, Nurkowski, Daniel, Farazi, Feroz, Mosbach, Sebastian, Akroyd, Jethro, Kraft, Markus
Published 2022

OntoPESScan: an ontology for potential energy surface scans

by Menon, Angiras, Pascazio, Laura, Nurkowski, Daniel, Farazi, Feroz, Mosbach, Sebastian, Akroyd, Jethro, Kraft, Markus
Published 2023

An ontology and semantic web service for quantum chemistry calculations

by Krdzavac, Nenad, Mosbach, Sebastian, Nurkowski, Daniel, Buerger, Philipp, Akroyd, Jethro, Martin, Jacob, Menon, Angiras, Kraft, Markus
Published 2021

Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

by Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
Published 2015

Predicting power conversion efficiency of organic photovoltaics: models and data analysis

by Eibeck, Andreas, Nurkowski, Daniel, Menon, Angiras, Bai, Jiaru, Wu, Jinkui, Zhou, Li, Mosbach, Sebastian, Akroyd, Jethro, Kraft, Markus
Published 2022

Automated advanced calibration and optimization of thermochemical models applied to biomass gasification and pyrolysis

by Kraft, Markus, Bianco, Nicola, Paul, Manosh C., Brownbridge, George P. E., Nurkowski, Daniel, Salem, Ahmed M., Kumar, Umesh, Bhave, Amit N.
Published 2019