| 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 | 137 | 2014 |
| 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 | 120 | 2006 |
| 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 | 111 | 2015 |
| On the calculation of solid-fluid contact angles from molecular dynamics EE Santiso, C Herdes, EA Müller Entropy 15 (9), 3734-3745, 2013 | 94 | 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 | 78 | 2009 |
| 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 Muller Energy & fuels 32 (5), 5750-5762, 2018 | 64 | 2018 |
| 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 | 53 | 2019 |
| 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 | 52 | 2018 |
| 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 | 49 | 2015 |
| 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 Muller Macromolecules 50 (12), 4840-4853, 2017 | 38 | 2017 |
| 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 | 34 | 2007 |
| 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 | 33 | 2017 |
| Optimization of cortisol-selective molecularly imprinted polymers enabled by molecular dynamics simulations E Daniels, YL Mustafa, C Herdes, HS Leese ACS Applied Bio Materials 4 (9), 7243-7253, 2021 | 23 | 2021 |
| Approaches to the rational design of molecularly imprinted polymers developed for the selective extraction or detection of antibiotics in environmental and food samples O Jamieson, F Mecozzi, RD Crapnell, W Battell, A Hudson, K Novakovic, ... physica status solidi (a) 218 (13), 2100021, 2021 | 23 | 2021 |
| 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 | 23 | 2005 |
| Molecular recognition effects in atomistic models of imprinted polymers EMA Dourado, C Herdes, PR Van Tassel, L Sarkisov International Journal of Molecular Sciences 12 (8), 4781-4804, 2011 | 21 | 2011 |
| Towards sustainable micro-pollutants’ removal from wastewaters: caffeine solubility, self-diffusion and adsorption studies from aqueous solutions into hydrochars S Román, B Ledesma, A Álvarez, C Herdes Molecular Physics 116 (15-16), 2129-2141, 2018 | 20 | 2018 |
| 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 |
| The porogen effect on the complexation step of trinitrotoluene–methacrylic acid: towards efficient imprinted polymer sensors L Bird, C Herdes Molecular Systems Design & Engineering 3 (1), 89-95, 2018 | 17 | 2018 |
| 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 | 17 | 2016 |
