| Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations TF Headen, ES Boek, G Jackson, TS Totton, EA Müller Energy & Fuels 31 (2), 1108-1125, 2017 | 222 | 2017 |
| A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures TS Totton, AJ Misquitta, M Kraft Physical chemistry chemical physics 14 (12), 4081-4094, 2012 | 206 | 2012 |
| Modelling the internal structure of nascent soot particles TS Totton, D Chakrabarti, AJ Misquitta, M Sander, DJ Wales, M Kraft Combustion and Flame 157 (5), 909-914, 2010 | 155 | 2010 |
| Coarse grained force field for the molecular simulation of natural gases and condensates C Herdes, TS Totton, EA Müller Fluid Phase Equilibria 406, 91-100, 2015 | 114 | 2015 |
| Computational methodology for solubility prediction: Application to the sparingly soluble solutes L Li, T Totton, D Frenkel The Journal of chemical physics 146 (21), 2017 | 110 | 2017 |
| Formation of methane hydrate in the presence of natural and synthetic nanoparticles SJ Cox, DJF Taylor, TGA Youngs, AK Soper, TS Totton, RG Chapman, ... Journal of the American Chemical Society 140 (9), 3277-3284, 2018 | 90 | 2018 |
| New polycyclic aromatic hydrocarbon (PAH) surface processes to improve the model prediction of the composition of combustion-generated PAHs and soot A Raj, PLW Man, TS Totton, M Sander, RA Shirley, M Kraft Carbon 48 (2), 319-332, 2010 | 86 | 2010 |
| Size-dependent melting of polycyclic aromatic hydrocarbon nano-clusters: A molecular dynamics study D Chen, TS Totton, JWJ Akroyd, S Mosbach, M Kraft Carbon 67, 79-91, 2014 | 83 | 2014 |
| A first principles development of a general anisotropic potential for polycyclic aromatic hydrocarbons TS Totton, AJ Misquitta, M Kraft Journal of Chemical Theory and Computation 6 (3), 683-695, 2010 | 80 | 2010 |
| Phase change of polycyclic aromatic hydrocarbon clusters by mass addition D Chen, TS Totton, J Akroyd, S Mosbach, M Kraft Carbon 77, 25-35, 2014 | 38 | 2014 |
| Aggregation behavior of model asphaltenes revealed from large-scale coarse-grained molecular simulations G Jiménez-Serratos, TS Totton, G Jackson, EA Müller The Journal of Physical Chemistry B 123 (10), 2380-2396, 2019 | 36 | 2019 |
| A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons TS Totton, AJ Misquitta, M Kraft Chemical Physics Letters 510 (1-3), 154-160, 2011 | 36 | 2011 |
| Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials L Li, T Totton, D Frenkel The Journal of chemical physics 149 (5), 2018 | 35 | 2018 |
| First-Principles Thermochemistry for the Combustion of a TiCl4 and AlCl3 Mixture R Shirley, Y Liu, TS Totton, RH West, M Kraft The Journal of Physical Chemistry A 113 (49), 13790-13796, 2009 | 33 | 2009 |
| Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite TS Totton, AJ Misquitta, M Kraft The Journal of Physical Chemistry A 115 (46), 13684-13693, 2011 | 31 | 2011 |
| First-principles thermochemistry for the combustion of TiCl4 in a methane flame TS Totton, R Shirley, M Kraft Proceedings of the Combustion Institute 33 (1), 493-500, 2011 | 23 | 2011 |
| A survey of the potential energy surface for the (benzene) 13 cluster D Chakrabarti, TS Totton, M Kraft, DJ Wales Physical Chemistry Chemical Physics 13 (48), 21362-21366, 2011 | 13 | 2011 |
| Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials CR Wand, TS Totton, D Frenkel The Journal of chemical physics 149 (1), 2018 | 8 | 2018 |
| Multiscale Approach Linking Self-Aggregation and Surface Interactions of Synthesized Foulants to Fouling Mitigation Strategies DM Kaimaki, BT Haire, HP Ryan, G Jiménez-Serratos, RM Alloway, ... Energy & Fuels 33 (8), 7216-7224, 2019 | 6 | 2019 |
| Coarse-grained models for crude oils: A direct link between equations of state and molecular simulations EA Müller, C Herdes, TS Totton Offshore Technology Conference Brasil, D011S003R001, 2015 | 4 | 2015 |
Markus KraftUniversity of Cambridge, MITVerified email at cam.ac.uk
