| Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils B Aguilera-Mercado, C Herdes, J Murgich, EA Müller Energy & Fuels 20 (1), 327-338, 2006 | 96 | 2006 |
| Force fields for coarse-grained molecular simulations from a corresponding states correlation A Mejía, C Herdes, EA Müller Industrial & Engineering Chemistry Research 53 (10), 4131-4141, 2014 | 90 | 2014 |
| 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 | 68 | 2015 |
| On the calculation of solid-fluid contact angles from molecular dynamics EE Santiso, C Herdes, EA Müller Entropy 15 (9), 3734-3745, 2013 | 55 | 2013 |
| Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymers C Herdes, L Sarkisov Langmuir 25 (9), 5352-5359, 2009 | 54 | 2009 |
| Modelling the interfacial behaviour of dilute light-switching surfactant solutions C Herdes, EE Santiso, C James, J Eastoe, EA Müller Journal of colloid and interface science 445, 16-23, 2015 | 34 | 2015 |
| Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α: a combined molecular simulation− experimental approach C Herdes, A Valente, Z Lin, J Rocha, JAP Coutinho, F Medina, LF Vega Langmuir 23 (13), 7299-7305, 2007 | 25 | 2007 |
| Pore size distribution analysis of selected hexagonal mesoporous silicas by grand canonical Monte Carlo simulations C Herdes, MA Santos, F Medina, LF Vega Langmuir 21 (19), 8733-8742, 2005 | 22 | 2005 |
| Unusual flexibility of mesophase pitch-derived carbon materials: An approach to the synthesis of graphene D Barreda, AM Pérez-Mas, A Silvestre-Albero, ME Casco, S Rudić, ... Carbon 115, 539-545, 2017 | 20 | 2017 |
| Group contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field G Jiménez-Serratos, C Herdes, AJ Haslam, G Jackson, EA Müller Macromolecules 50 (12), 4840-4853, 2017 | 19 | 2017 |
| New insights into the adsorption isotherm interpretation by a coupled molecular simulation—experimental procedure MJ Sánchez-Montero, C Herdes, F Salvador, LF Vega Applied surface science 252 (3), 519-528, 2005 | 18 | 2005 |
| Molecular recognition effects in atomistic models of imprinted polymers E Dourado, C Herdes, PRV Tassel, L Sarkisov International journal of molecular sciences 12 (8), 4781-4804, 2011 | 17 | 2011 |
| Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field C Herdes, Å Ervik, A Mejía, EA Müller Fluid Phase Equilibria 476, 9-15, 2018 | 15 | 2018 |
| Combined experimental, theoretical, and molecular simulation approach for the description of the fluid-phase behavior of hydrocarbon mixtures within shale rocks C Herdes, C Petit, A Mejía, EA Müller Energy & fuels 32 (5), 5750-5762, 2018 | 14 | 2018 |
| Nitrogen and water adsorption in aluminum methylphosphonate α: a molecular simulation study C Herdes, Z Lin, A Valente, JAP Coutinho, LF Vega Langmuir 22 (7), 3097-3104, 2006 | 13 | 2006 |
| Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields C Herdes, E Forte, G Jackson, EA Müller Adsorption Science & Technology 34 (1), 64-78, 2016 | 10 | 2016 |
| Search for a reliable methodology for PSD determination based on a combined molecular simulation–regularization–experimental approach: The case of PHTS materials C Herdes, MA Santos, S Abelló, F Medina, LF Vega Applied surface science 252 (3), 538-547, 2005 | 10 | 2005 |
| A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes Å Ervik, MO Lysgaard, C Herdes, G Jiménez-Serratos, EA Müller, ... Journal of Computational Physics 327, 576-611, 2016 | 9 | 2016 |
| Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41 C Herdes, CA Ferreiro-Rangel, T Düren Langmuir 27 (11), 6738-6743, 2011 | 9 | 2011 |
| N-Doped Fe@CNT for Combined RWGS/FT CO2 Hydrogenation DL Williamson, C Herdes, L Torrente-Murciano, MD Jones, D Mattia ACS Sustainable Chemistry & Engineering 7 (7), 7395-7402, 2019 | 8 | 2019 |
