Full List of Publications co-authored by Daniel Nurkowski.

OntoPESScan: An Ontology for Potential Energy Surface Scans

Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, ACS Omega 8(2), 2462-2475, (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).

Question answering system for chemistry - A semantic agent extension

Xiaochi Zhou, Daniel Nurkowski, Angiras Menon, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Digital Chemical Engineering 3, 100032, (2022).

Modelling Investigation of the Thermal Treatment of Ash-Contaminated Particulate Filters

Chung Ting Lao, Jethro Akroyd, Alastair Smith, Neal M. Morgan, Kok Foong Lee, Daniel Nurkowski, and Markus Kraft, Emission Control Science and Technology 7, 265-286, (2021).

Predicting Power Conversion Efficiency of Organic Photovoltaics: Models and Data Analysis

Andreas Eibeck, Daniel Nurkowski, Angiras Menon, Jiaru Bai, Jinkui Wu, Li Zhou, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, ACS Omega 6(37), 23764-23775, (2021).

Question Answering System for Chemistry

Xiaochi Zhou, Daniel Nurkowski, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Journal of Chemical Information and Modeling 61(8), 3868-3880, (2021).

A virtual laboratory to support chemical reaction engineering courses using real-life problems and industrial software

Juan Ramírez, David Soto, Sebastian López, Jethro Akroyd, Daniel Nurkowski, Maria Botero, Nicola Bianco, George Brownbridge, Markus Kraft, and Alejandro Molina, Education for Chemical Engineers 33, 36-44, (2020).

Investigation of the impact of the configuration of exhaust after-treatment system for diesel engines

Chung Ting Lao, Jethro Akroyd, Nick A. Eaves, Alastair Smith, Neal M. Morgan, Daniel Nurkowski, Amit Bhave, and Markus Kraft, Applied Energy 267, 114844, (2020).

Linking reaction mechanisms and quantum chemistry: An ontological approach

Feroz Farazi, Nenad Krdzavac, Jethro Akroyd, Sebastian Mosbach, Angiras Menon, Daniel Nurkowski, and Markus Kraft, Computers & Chemical Engineering 137, 106813, (2020).

OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms

Feroz Farazi, Jethro Akroyd, Sebastian Mosbach, Philipp Buerger, Daniel Nurkowski, Maurin Salamanca, and Markus Kraft, Journal of Chemical Information and Modeling 60(1), 108-120, (2020).

An Ontology and Semantic Web Service for Quantum Chemistry Calculations

Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W. Martin, Angiras Menon, and Markus Kraft, Journal of Chemical Information and Modeling 59(7), 3154-3165, (2019).

An assessment of the viability of alternatives to biodiesel transport fuels

Rebecca Kächele, Daniel Nurkowski, Jacob W. Martin, Jethro Akroyd, and Markus Kraft, Applied Energy 251, 113363, (2019).

Theoretical study of the Ti-Cl bond cleavage reaction in TiCl₄

Daniel Nurkowski, Ahren W. Jasper, Jethro Akroyd, and Markus Kraft, Zeitschrift für Physikalische Chemie 231(9), 1489-1506, (2017).

A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 36(1), 1019-1027, (2017).

Skeletal chemical mechanism of high-temperature TEOS oxidation in hydrogen-oxygen environment

Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 166, 243-254, (2016).

A detailed kinetic study of the thermal decomposition of tetraethoxysilane

Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 35, 2291-2298, (2015).

Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)₃SiOCH₂ + CH₃ <-> (OH)₃SiOC₂H₅

Daniel Nurkowski, Stephen J. Klippenstein, Yuri Georgievskii, Marco Verdicchio, Ahren W. Jasper, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Zeitschrift für Physikalische Chemie 229(5), 691-708, (2015).

First-Principles Thermochemistry for the Thermal Decomposition of Titanium Tetraisopropoxide

Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Journal of Physical Chemistry A 119(30), 8376-8387, (2015).