The following publications have keyword/phrase "density functional theory (DFT)":

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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)

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)

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 and Engineering Chemistry Research 46, (19), 6147-6156, (2007)

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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)

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)

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)

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)