The following publications have keyword/phrase "DFT":

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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)

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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)

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)

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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, 07511, (2010)

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

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

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)

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 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)

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)

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)

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)