• Quantum Chemistry

Full List of Preprints with a Quantum Chemistry theme.

294: OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces

Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Technical Report 294, c4e-Preprint Series, Cambridge, 2022.

271: Diradical aromatic soot precursors in flames

Jacob W. Martin, Laura Pascazio, Angiras Menon, Jethro Akroyd, Katharina Kaiser, Fabian Schulz, Mario Commodo, Andrea D'Anna, Leo Gross, and Markus Kraft, Technical Report 271, c4e-Preprint Series, Cambridge, 2021.

268: 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, Technical Report 268, c4e-Preprint Series, Cambridge, 2021.

263: Carbonaceous nanoparticle formation in flames

Jacob W. Martin, Maurin Salamanca, and Markus Kraft, Technical Report 263, c4e-Preprint Series, Cambridge, 2020.

258: Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria

Angiras Menon, Jacob W. Martin, Jethro Akroyd, and Markus Kraft, Technical Report 258, c4e-Preprint Series, Cambridge, 2020.

257: A multi-scale cross-domain thermochemical knowledge-graph

Sebastian Mosbach, Angiras Menon, Feroz Farazi, Nenad Krdzavac, Xiaochi Zhou, Jethro Akroyd, and Markus Kraft, Technical Report 257, c4e-Preprint Series, Cambridge, 2020.

256: A 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, Technical Report 256, c4e-Preprint Series, Cambridge, 2020.

254: Aromatic penta-linked hydrocarbons in soot nanoparticle formation

Laura Pascazio, Jacob W. Martin, Angiras Menon, Dingyu Hou, Xiaoqing You, and Markus Kraft, Technical Report 254, c4e-Preprint Series, Cambridge, 2019.

251: Reactive localized π-radicals on rim-based pentagonal rings: properties and concentration in flames

Angiras Menon, Jacob W. Martin, Gustavo Leon, Dingyu Hou, Laura Pascazio, Xiaoqing You, and Markus Kraft, Technical Report 251, c4e-Preprint Series, Cambridge, 2019.

245: 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, Technical Report 245, c4e-Preprint Series, Cambridge, 2019.

239: On the Coagulation Efficiency of Carbonaceous Nanoparticles

Dingyu Hou, Diyuan Zong, Casper Lindberg, Markus Kraft, and Xiaoqing You, Technical Report 239, c4e-Preprint Series, Cambridge, 2019.

237: Topology of disordered 3D graphene networks

Jacob W. Martin, Carla de Tomas, Irene Suarez-Martinez, Markus Kraft, and Nigel Marks, Technical Report 237, c4e-Preprint Series, Cambridge, 2019.

236: Linking Reaction Mechanisms and Quantum Chemistry: An Ontological Approach

Feroz Farazi, Nenad Krdzavac, Jethro Akroyd, Sebastian Mosbach, Angiras Menon, Daniel Nurkowski, and Markus Kraft, Technical Report 236, c4e-Preprint Series, Cambridge, 2019.

235: From data base to knowledge graph - using data in chemistry

Angiras Menon, Nenad Krdzavac, and Markus Kraft, Technical Report 235, c4e-Preprint Series, Cambridge, 2019.

234: Reactivity of polycyclic aromatic hydrocarbon radicals: implications for soot formation

Jacob W. Martin, Dingyu Hou, Angiras Menon, Laura Pascazio, Jethro Akroyd, Xiaoqing You, and Markus Kraft, Technical Report 234, c4e-Preprint Series, Cambridge, 2019.

225: 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, Technical Report 225, c4e-Preprint Series, Cambridge, 2019.

223: 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, Technical Report 223, c4e-Preprint Series, Cambridge, 2019.

220: Dynamic polarity of curved aromatic soot precursors

Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Technical Report 220, c4e-Preprint Series, Cambridge, 2019.

214: Ion-induced soot nucleation using a new potential for curved aromatics

Kimberly L. Bowal, Jacob W. Martin, Alston J. Misquitta, and Markus Kraft, Technical Report 214, c4e-Preprint Series, Cambridge, 2018.

207: 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, Technical Report 207, c4e-Preprint Series, Cambridge, 2018.

199: 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, Technical Report 199, c4e-Preprint Series, Cambridge, 2018.

188: 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, Technical Report 188, c4e-Preprint Series, Cambridge, 2017.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

147: 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, Technical Report 147, c4e-Preprint Series, Cambridge, 2014.

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

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

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

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

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

Tim Totton, Alston J. Misquitta, and Markus Kraft, Technical Report 108, c4e-Preprint Series, Cambridge, 2011.

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

Tim Totton, Alston J. Misquitta, and Markus Kraft, Technical Report 107, c4e-Preprint Series, Cambridge, 2011.

101: A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons

Tim Totton, Alston J. Misquitta, and Markus Kraft, Technical Report 101, c4e-Preprint Series, Cambridge, 2011.

100: Theoretical insights into the surface growth of rutile TiO2

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

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

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

86: A novel pathway for flame synthesis of silica nanoparticles

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

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

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

84: The future of computational modelling in reaction engineering

Markus Kraft and Sebastian Mosbach, Technical Report 84, c4e-Preprint Series, Cambridge, 2009.

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

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

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

Tim Totton, Alston J. Misquitta, and Markus Kraft, Technical Report 81, c4e-Preprint Series, Cambridge, 2009.

75: 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, Technical Report 75, c4e-Preprint Series, Cambridge, 2009.

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

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

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

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

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

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

57: Emission Control: Simultaneous NO-Soot Reduction

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

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

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

53: 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, Technical Report 53, c4e-Preprint Series, Cambridge, 2007.

52: 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, Technical Report 52, c4e-Preprint Series, Cambridge, 2007.

49: Towards 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, Technical Report 49, c4e-Preprint Series, Cambridge, 2007.

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

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

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

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