• Quantum Chemistry

Full List of Preprints with a Quantum Chemistry theme.

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

ref: Technical Report 188, c4e-Preprint Series, Cambridge, 2017 by Jacob W. Martin, Radomir I. Slavchov, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

180: Extended First-Principles Thermochemistry for the Oxidation of Titanium Tetrachloride

ref: Technical Report 180, c4e-Preprint Series, Cambridge, 2017 by Philipp Buerger, Jethro Akroyd, and Markus Kraft

179: A Systematic Method to Estimate and Validate Enthalpies of Formation Using Error-Cancelling Balanced Reactions

ref: Technical Report 179, c4e-Preprint Series, Cambridge, 2017 by Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

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

ref: Technical Report 175, c4e-Preprint Series, Cambridge, 2016 by Daniel Nurkowski, Ahren W. Jasper, Jethro Akroyd, and Markus Kraft

171: A Big Data Framework to Validate Thermodynamic Data for Chemical Species

ref: Technical Report 171, c4e-Preprint Series, Cambridge, 2016 by Philipp Buerger, Jethro Akroyd, Jacob W. Martin, and Markus Kraft

163: A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

ref: Technical Report 163, c4e-Preprint Series, Cambridge, 2015 by Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, and Markus Kraft

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

ref: Technical Report 160, c4e-Preprint Series, Cambridge, 2015 by Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

151: First-principles thermochemistry for the thermal decomposition of titanium tetra-isopropoxide

ref: Technical Report 151, c4e-Preprint Series, Cambridge, 2015 by Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

147: Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2 + CH3 <=> (OH)3SiOC2H5

ref: Technical Report 147, c4e-Preprint Series, Cambridge, 2014 by Daniel Nurkowski, Stephen J. Klippenstein, Yuri Georgievskii, Marco Verdicchio, Ahren W. Jasper, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

137: A detailed kinetic study of the thermal decomposition of tetraethoxysilane

ref: Technical Report 137, c4e-Preprint Series, Cambridge, 2013 by Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, and Markus Kraft

117: The Semantics of Chemical Markup Language (CML) for Computational Chemistry: CompChem

ref: Technical Report 117, c4e-Preprint Series, Cambridge, 2012 by Weerapong Phadungsukanan, Markus Kraft, Joe Townsend, and Peter Murray-Rust

100: Theoretical insights into the surface growth of rutile TiO2

ref: Technical Report 100, c4e-Preprint Series, Cambridge, 2011 by Raphael Shirley, Jethro Akroyd, Luke Miller, Oliver R. Inderwildi, Uwe Riedel, and Markus Kraft

97: First-principles thermochemistry for gas phase species in an industrial rutile chlorinator

ref: Technical Report 97, c4e-Preprint Series, Cambridge, 2010 by Raphael Shirley, Weerapong Phadungsukanan, Markus Kraft, Jim Downing, Nick Day, and Peter Murray-Rust

86: A novel pathway for flame synthesis of silica nanoparticles

ref: Technical Report 86, c4e-Preprint Series, Cambridge, 2010 by Shraddha Shekar, Markus Sander, Rebecca Shaw, Alastair J. Smith, Andreas Braumann, and Markus Kraft

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

ref: Technical Report 85, c4e-Preprint Series, Cambridge, 2009 by Tim Totton, Raphael Shirley, and Markus Kraft

84: The future of computational modelling in reaction engineering

ref: Technical Report 84, c4e-Preprint Series, Cambridge, 2009 by Markus Kraft and Sebastian Mosbach

83: A mechanistic study on the simultaneous reduction of soot and nitric oxide from diesel engine exhaust

ref: Technical Report 83, c4e-Preprint Series, Cambridge, 2009 by Abhijeet Raj, Markus Sander, and Markus Kraft

81: A first principles development of a general anisotropic potential for polycyclic aromatic hydrocarbons

ref: Technical Report 81, c4e-Preprint Series, Cambridge, 2009 by Tim Totton, Alston Misquitta, and Markus Kraft

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

ref: Technical Report 75, c4e-Preprint Series, Cambridge, 2009 by Weerapong Phadungsukanan, Shraddha Shekar, Raphael Shirley, Markus Sander, Richard H. West, and Markus Kraft

74: First-principles thermochemistry for the combustion of a TiCl4 and AlCl3 mix.

ref: Technical Report 74, c4e-Preprint Series, Cambridge, 2009 by Raphael Shirley, Yaoyao Liu, Tim Totton, Richard H. West, and Markus Kraft

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

ref: Technical Report 71, c4e-Preprint Series, Cambridge, 2009 by Raphael Shirley, Oliver R. Inderwildi, and Markus Kraft

69: New polycyclic aromatic hydrocarbon (PAH) surface processes to improve the model prediction of the composition of combustion-generated PAHs and soot

ref: Technical Report 69, c4e-Preprint Series, Cambridge, 2009 by Abhijeet Raj, Peter L.W. Man, Tim Totton, Markus Sander, Raphael Shirley, and Markus Kraft

57: Emission Control: Simultaneous NO-Soot Reduction

ref: Technical Report 57, c4e-Preprint Series, Cambridge, 2008 by Markus Sander, Abhijeet Raj, Oliver R. Inderwildi, Markus Kraft, Sven Kureti, and Henning Bockhorn

55: A Detailed Kinetic model for Combustion Synthesis of Titania from TiCl4

ref: Technical Report 55, c4e-Preprint Series, Cambridge, 2008 by Richard H. West, Raphael Shirley, Markus Kraft, C. Franklin Goldsmith, and William H. Green

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

ref: Technical Report 53, c4e-Preprint Series, Cambridge, 2007 by Matthew S. Celnik, Markus Sander, Abhijeet Raj, Richard H. West, and Markus Kraft

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

ref: Technical Report 52, c4e-Preprint Series, Cambridge, 2007 by Abhijeet Raj, Matthew S. Celnik, Raphael Shirley, Markus Sander, Robert I. A. Patterson, Richard H. West, and Markus Kraft

49: Towards a Comprehensive Model of the Synthesis of TiO2 particles from TiCl4.

ref: Technical Report 49, c4e-Preprint Series, Cambridge, 2007 by Richard H. West, Matthew S. Celnik, Oliver R. Inderwildi, Markus Kraft, G. J. O. Beran, and William H. Green

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

ref: Technical Report 43, c4e-Preprint Series, Cambridge, 2006 by Oliver R. Inderwildi and Markus Kraft

42: First-principles thermochemistry for the production of TiO2 from TiCl4

ref: Technical Report 42, c4e-Preprint Series, Cambridge, 2006 by Richard H. West, Gregory J. O. Beran, William H. Green, and Markus Kraft