Full List of Publications with a Quantum Chemistry theme.
Number of publications listed in category: 572023
OntoPESScan: An Ontology for Potential Energy Surface Scans
Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, ACS Omega 8(2), 2462-2475, (2023).
2022
On the reactive coagulation of incipient soot nanoparticles
Dingyu Hou, Laura Pascazio, Jacob W. Martin, Yuxin Zhou, Markus Kraft, and Xiaoqing You, Journal of Aerosol Science 159, 205866, (2022).
Soot inception: Carbonaceous nanoparticle formation in flames
Jacob W. Martin, Maurin Salamanca, and Markus Kraft, Progress in Energy and Combustion Science 88, 100956, (2022).
2021
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, ACS Omega 6(37), 23764-23775, (2021).
π-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, Journal of the American Chemical Society 143(31), 12212-12219, (2021).
Self-assembly of curved aromatic molecules in nanoparticles
Kimberly L. Bowal, Jacob W. Martin, and Markus Kraft, Carbon 182, 70-88, (2021).
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, Proceedings of the Combustion Institute 38(1), 565-573, (2021).
Aromatic penta-linked hydrocarbons in soot nanoparticle formation
Laura Pascazio, Jacob W. Martin, Angiras Menon, Dingyu Hou, Xiaoqing You, and Markus Kraft, Proceedings of the Combustion Institute 38(1), 1525-1532, (2021).
2020
Multiscale Cross-Domain Thermochemical Knowledge-Graph
Sebastian Mosbach, Angiras Menon, Feroz Farazi, Nenad Krdzavac, Xiaochi Zhou, Jethro Akroyd, and Markus Kraft, Journal of Chemical Information and Modeling 60(12), 6155-6166, (2020).
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria
Angiras Menon, Jacob W. Martin, Jethro Akroyd, and Markus Kraft, Journal of Physical Chemistry A 124, 10040-10052, (2020).
Jinkui Wu, Shihui Wang, Li Zhou, Xu Ji, Yiyang Dai, Yagu Dang, and Markus Kraft, Industrial & Engineering Chemistry Research 59(42), 18991-19000, (2020).
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, ACS Omega 5(29), 18342-18348, (2020).
Angiras Menon, Gustavo Leon, Jethro Akroyd, and Markus Kraft, Combustion and Flame 217, 152-174, (2020).
Linking reaction mechanisms and quantum chemistry: An ontological approach
Feroz Farazi, Nenad Krdzavac, Jethro Akroyd, Sebastian Mosbach, Angiras Menon, Daniel Nurkowski, and Markus Kraft, Computers & Chemical Engineering 137, 106813, (2020).
2019
Jacob W. Martin, Dingyu Hou, Angiras Menon, Laura Pascazio, Jethro Akroyd, Xiaoqing You, and Markus Kraft, The Journal of Physical Chemistry C 123(43), 26673-26682, (2019).
From database to knowledge graph - using data in chemistry
Angiras Menon, Nenad Krdzavac, and Markus Kraft, Current Opinion in Chemical Engineering 26, 33-37, (2019).
Topology of Disordered 3D Graphene Networks
Jacob W. Martin, Carla de Tomas, Irene Suarez-Martinez, Markus Kraft, and Nigel Marks, Physical Review Letters 123, 116105, (2019).
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, Physical Chemistry Chemical Physics 21, 16240-16251, (2019).
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, Journal of Chemical Information and Modeling 59(7), 3154-3165, (2019).
Dynamic polarity of curved aromatic soot precursors
Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Combustion and Flame 206, 150-157, (2019).
Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics
Kimberly L. Bowal, Jacob W. Martin, Alston J. Misquitta, and Markus Kraft, Combustion Science and Technology 191(5-6), 747-765, (2019).
Extended first-principles thermochemistry for the oxidation of titanium tetrachloride
Philipp Buerger, Jethro Akroyd, and Markus Kraft, Combustion and Flame 199, 441-450, (2019).
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, Proceedings of the Combustion Institute 37(1), 1117-1123, (2019).
2018
Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Combustion and Flame 187, 105-121, (2018).
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, The Journal of Physical Chemistry C 122(38), 22210-22215, (2018).
2017
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).
A big data framework to validate thermodynamic data for chemical species
Philipp Buerger, Jethro Akroyd, Jacob W. Martin, and Markus Kraft, Combustion and Flame 176, 584-591, (2017).
A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide
Philipp Buerger, Daniel Nurkowski, Jethro Akroyd, and Markus Kraft, Proceedings of the Combustion Institute 36(1), 1019-1027, (2017).
Giant fullerene formation through thermal treatment of fullerene soot
Jacob W. Martin, Grant J. McIntosh, Rakesh Arul, Reece N. Oosterbeek, Markus Kraft, and Tilo Söhnel, Carbon 125, 132-138, (2017).
Jacob W. Martin, Radomir I. Slavchov, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, The Journal of Physical Chemistry C 121(48), 27154-27163, (2017).
2016
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).
2015
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).
Daniel Nurkowski, Stephen J. Klippenstein, Yuri Georgievskii, Marco Verdicchio, Ahren W. Jasper, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Zeitschrift für Physikalische Chemie 229(5), 691-708, (2015).
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).
2013
Modelling Soot Formation: Model of Particle Formation
Edward K. Y. Yapp and Markus Kraft, Cleaner Combustion, 389-407, (2013).
2012
The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem
Weerapong Phadungsukanan, Markus Kraft, Joe Townsend, and Peter Murray-Rust, Journal of Cheminformatics 4, 15, (2012).
A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures
Tim Totton, Alston J. Misquitta, and Markus Kraft, Physical Chemistry Chemical Physics 14, 4081-4096, (2012).
2011
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).
Tim Totton, Alston J. Misquitta, and Markus Kraft, Chemical Physics Letters 510(1-3), 154-160, (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 J. 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).
2010
Raphael Shirley, Markus Kraft, and Oliver R. Inderwildi, Physical Review B 81, 7511, (2010).
Tim Totton, Alston J. Misquitta, and Markus Kraft, Journal of Chemical Theory and Computation 6(3), 683-695, (2010).
The future of computational modelling in reaction engineering
Markus Kraft and Sebastian Mosbach, Philosophical Transactions 368, 3633-3644, (2010).
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).
2009
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).
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 Silicon Species in the Decomposition of Tetraethoxysilane
Weerapong Phadungsukanan, Shraddha Shekar, Raphael Shirley, Markus Sander, Richard H. West, and Markus Kraft, Journal of Physical Chemistry A 113(31), 9041-9049, (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).
Andrew J. Smallbone, W. Liu, C. K. Law, Xiaoqing You, and Hai Wang, Proceedings of the Combustion Institute 32, 1245-1252, (2009).
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 & Engineering Chemistry Research 46(19), 6147-6156, (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).
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).