Jinkui Wu, Shihui Wang, Li Zhou, Xu Ji, Yiyang Dai, Yagu Dang, and Markus Kraft, Industrial & Engineering Chemistry Research 59(42), 18991-19000, (2020).

Knowledge Graph Approach to Combustion Chemistry and Interoperability

Feroz Farazi, Maurin Salamanca, Sebastian Mosbach, Jethro Akroyd, Andreas Eibeck, Leonardus Kevin Aditya, Arkadiusz Chadzynski, Kang Pan, Xiaochi Zhou, Shaocong Zhang, Mei Qi Lim, and Markus Kraft, ACS Omega 5(29), 18342-18348, (2020).

A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons

Angiras Menon, Gustavo Leon, Jethro Akroyd, and Markus Kraft, Combustion and Flame 217, 152-174, (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).

2019

Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Implications of Localized π-Radicals on Rim-Based Pentagonal Rings

Jacob W. Martin, Dingyu Hou, Angiras Menon, Laura Pascazio, Jethro Akroyd, Xiaoqing You, and Markus Kraft, The Journal of Physical Chemistry C 123(43), 26673-26682, (2019).

From database to knowledge graph - using data in chemistry

Angiras Menon, Nenad Krdzavac, and Markus Kraft, Current Opinion in Chemical Engineering 26, 33-37, (2019).

Topology of Disordered 3D Graphene Networks

Jacob W. Martin, Carla de Tomas, Irene Suarez-Martinez, Markus Kraft, and Nigel Marks, Physical Review Letters 123, 116105, (2019).

Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

Angiras Menon, Jochen Dreyer, Jacob W. Martin, Jethro Akroyd, John Robertson, and Markus Kraft, Physical Chemistry Chemical Physics 21, 16240-16251, (2019).

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).

Dynamic polarity of curved aromatic soot precursors

Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Combustion and Flame 206, 150-157, (2019).

Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics

Kimberly L. Bowal, Jacob W. Martin, Alston J. Misquitta, and Markus Kraft, Combustion Science and Technology 191(5-6), 747-765, (2019).

Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

Philipp Buerger, Jethro Akroyd, and Markus Kraft, Combustion and Flame 199, 441-450, (2019).

Polar curved polycyclic aromatic hydrocarbons in soot formation

Jacob W. Martin, Kimberly L. Bowal, Angiras Menon, Radomir I. Slavchov, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Proceedings of the Combustion Institute 37(1), 1117-1123, (2019).

2018

A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions

Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 187, 105-121, (2018).

Flexoelectricity and the Formation of Carbon Nanoparticles in Flames

Jacob W. Martin, Maria Botero, Radomir I. Slavchov, Kimberly L. Bowal, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, The Journal of Physical Chemistry C 122(38), 22210-22215, (2018).

2017

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 big data framework to validate thermodynamic data for chemical species

Philipp Buerger, Jethro Akroyd, Jacob W. Martin, and Markus Kraft, Combustion and Flame 176, 584-591, (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).

Giant fullerene formation through thermal treatment of fullerene soot

Jacob W. Martin, Grant J. McIntosh, Rakesh Arul, Reece N. Oosterbeek, Markus Kraft, and Tilo Söhnel, Carbon 125, 132-138, (2017).

The polarisation of polycyclic aromatic hydrocarbons curved by pentagon incorporation: the role of the flexoelectric dipole

Jacob W. Martin, Radomir I. Slavchov, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, The Journal of Physical Chemistry C 121(48), 27154-27163, (2017).

2016

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).

2015

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).

2013

Modelling Soot Formation: Model of Particle Formation

Edward K. Y. Yapp and Markus Kraft, Cleaner Combustion, 389-407, (2013).

2012

The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem

Weerapong Phadungsukanan, Markus Kraft, Joe Townsend, and Peter Murray-Rust, Journal of Cheminformatics 4, 15, (2012).

A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures

Tim Totton, Alston J. Misquitta, and Markus Kraft, Physical Chemistry Chemical Physics 14, 4081-4096, (2012).

2011

First-principles thermochemistry for the combustion of TiCl₄ in a methane flame

Tim Totton, Raphael Shirley, and Markus Kraft, Proceedings of the Combustion Institute 33, 493-500, (2011).

A mechanistic study on the simultaneous elimination of soot and nitric oxide from engine exhaust

Abhijeet Raj, Zakwan Zainuddin, Markus Sander, and Markus Kraft, Carbon 49, 1516-1531, (2011).

A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons

Tim Totton, Alston J. Misquitta, and Markus Kraft, Chemical Physics Letters 510(1-3), 154-160, (2011).

Theoretical insights into the surface growth of rutile TiO₂

Raphael Shirley, Jethro Akroyd, Luke Miller, Oliver R. Inderwildi, Uwe Riedel, and Markus Kraft, Combustion and Flame 158(10), 1868-1876, (2011).

Assessing the PAHAP potential with application to the exfoliation energy of graphite

Tim Totton, Alston J. Misquitta, and Markus Kraft, Journal of Physical Chemistry A 115, 13684-13693, (2011).

A survey of the potential energy surface for the (benzene)₁₃ cluster

Dwaipayan Chakrabarti, Tim Totton, Markus Kraft, and David Wales, Physical Chemistry Chemical Physics 13, 21362-21366, (2011).

2010

Electronic and optical properties of aluminium-doped anatase and rutile TiO₂ from ab initio calculations

Raphael Shirley, Markus Kraft, and Oliver R. Inderwildi, Physical Review B 81, 7511, (2010).

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

Tim Totton, Alston J. Misquitta, and Markus Kraft, Journal of Chemical Theory and Computation 6(3), 683-695, (2010).

The future of computational modelling in reaction engineering

Markus Kraft and Sebastian Mosbach, Philosophical Transactions 368, 3633-3644, (2010).

First-Principles Thermochemistry for Gas Phase Species in an Industrial Rutile Chlorinator

Raphael Shirley, Weerapong Phadungsukanan, Markus Kraft, Jim Downing, Nick E. Day, and Peter Murray-Rust, Journal of Physical Chemistry A 114, 11825-11832, (2010).

2009

Modelling soot formation in a premixed flame using an aromatic-site soot model and an improved oxidation rate

Matthew S. Celnik, Markus Sander, Abhijeet Raj, Richard H. West, and Markus Kraft, Proceedings of the Combustion Institute 32, 639-646, (2009).

The simultaneous reduction of nitric oxide and soot in emissions from diesel engines

Markus Sander, Abhijeet Raj, Oliver R. Inderwildi, Markus Kraft, Sven Kureti, and Henning Bockhorn, Carbon 47, 866-875, (2009).

A statistical approach to develop a detailed soot growth model using PAH characteristics

Abhijeet Raj, Matthew S. Celnik, Raphael Shirley, Markus Sander, Robert I. A. Patterson, Richard H. West, and Markus Kraft, Combustion and Flame 156, 896-913, (2009).

First-Principles Thermochemistry for Silicon Species in the Decomposition of Tetraethoxysilane

Weerapong Phadungsukanan, Shraddha Shekar, Raphael Shirley, Markus Sander, Richard H. West, and Markus Kraft, Journal of Physical Chemistry A 113(31), 9041-9049, (2009).

A detailed kinetic model for combustion synthesis of titania from TiCl4

Richard H. West, Raphael Shirley, Markus Kraft, C. F. Goldsmith, and William H. Green, Combustion and Flame 156, 1764-1770, (2009).

First-Principles Thermochemistry for the Combustion of a TiCl₄ and AlCl₃ Mixture

Raphael Shirley, Yaoyao Liu, Tim Totton, Richard H. West, and Markus Kraft, Journal of Physical Chemistry A 113, 13790-13796, (2009).

Experimental and modeling study of laminar flame speed and non-premixed counterflow ignition of n-heptane

Andrew J. Smallbone, W. Liu, C. K. Law, Xiaoqing You, and Hai Wang, Proceedings of the Combustion Institute 32, 1245-1252, (2009).

2007

Toward a Comprehensive Model of the Synthesis of TiO₂ Particles from TiCl₄

Richard H. West, Matthew S. Celnik, Oliver R. Inderwildi, Markus Kraft, Gregory J.O. Beran, and William H. Green, Industrial & Engineering Chemistry Research 46(19), 6147-6156, (2007).

First-Principles Thermochemistry for the Production of TiO₂ from TiCl₄

Richard H. West, Gregory J.O. Beran, William H. Green, and Markus Kraft, Journal of Physical Chemistry A 111(18), 3560-3565, (2007).

Adsorption, Diffusion and Desorption of Chlorine on and from TiO2{110}: A Theoretical Investigation

Oliver R. Inderwildi and Markus Kraft, Chem Phys Chem 8, 444-451, (2007).