Full List of Preprints with a Quantum Chemistry theme.
315: Question-answering system for combustion kinetics
Laura Pascazio, Dan N. Tran, Simon D. Rihm, Jiaru Bai, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Technical Report 315, c4e-Preprint Series, Cambridge, 2023.
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.
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.
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.
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.
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.
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.
Abhijeet Raj, Markus Sander, and Markus Kraft, Technical Report 83, c4e-Preprint Series, Cambridge, 2009.
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.
Raphael Shirley, Oliver R. Inderwildi, and Markus Kraft, Technical Report 71, c4e-Preprint Series, Cambridge, 2009.
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.
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.
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.