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Carmelo Herdes

Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation
2014 · Andrés Mejía, Carmelo Herdes, et al. · Industrial & Engineering Chemistry Research · 124
Coarse grained force field for the molecular simulation of natural gases and condensates
2015 · Carmelo Herdes, Tim S. Totton, et al. · Fluid Phase Equilibria · 105
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On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics
2013 · Erik Santiso, Carmelo Herdes, et al. · Entropy · 90
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Mesoscopic Simulation of Aggregation of Asphaltene and Resin Molecules in Crude Oils
2005 · B. Aguilera-Mercado, C. Herdes, et al. · Energy & Fuels · 87
N-Doped Fe@CNT for Combined RWGS/FT CO2 Hydrogenation
2019 · David L. Williamson, Carmelo Herdes, et al. · ACS Sustainable Chemistry & Engineering · 74
Computer Simulation of Volatile Organic Compound Adsorption in Atomistic Models of Molecularly Imprinted Polymers
2009 · Carmelo Herdes, Lev Sarkisov · Langmuir · 71
Combined Experimental, Theoretical, and Molecular Simulation Approach for the Description of the Fluid-Phase Behavior of Hydrocarbon Mixtures within Shale Rocks
2018 · Carmelo Herdes, Camille Petit, et al. · Energy & Fuels · 68
Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field
2017 · Carmelo Herdes, Åsmund Ervik, et al. · Fluid Phase Equilibria · 57
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Group Contribution Coarse-Grained Molecular Simulations of Polystyrene Melts and Polystyrene Solutions in Alkanes Using the SAFT-γ Force Field
2017 · Guadalupe Jiménez-Serratos, Carmelo Herdes, et al. · Macromolecules · 39
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Modelling the interfacial behaviour of dilute light-switching surfactant solutions
2014 · Carmelo Herdes, Erik E. Santiso, et al. · Journal of Colloid and Interface Science · 39
Unusual flexibility of mesophase pitch-derived carbon materials: An approach to the synthesis of graphene
2017 · D. Barreda, A.M. Pérez-Mas, et al. · Carbon · 38
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Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations
2021 · Emma Daniels, Yasemin L. Mustafa, et al. · ACS Applied Bio Materials · 34
Selective Adsorption of Volatile Organic Compounds in Micropore Aluminum Methylphosphonate-α: A Combined Molecular Simulation−Experimental Approach
2007 · Carmelo Herdes, Anabela Valente, et al. · Langmuir · 31
Approaches to the Rational Design of Molecularly Imprinted Polymers Developed for the Selective Extraction or Detection of Antibiotics in Environmental and Food Samples
2021 · Oliver Jamieson, Francesco Mecozzi, et al. · physica status solidi (a) · 30
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Towards sustainable micro-pollutants’ removal from wastewaters: caffeine solubility, self-diffusion and adsorption studies from aqueous solutions into hydrochars
2018 · S. Román, B. Ledesma, et al. · Molecular Physics · 24
Fundamental Studies of Methyl Iodide Adsorption in DABCO Impregnated Activated Carbons
2013 · Carmelo Herdes, Claudia Prosenjak, et al. · Langmuir · 22
Pore Size Distribution Analysis of Selected Hexagonal Mesoporous Silicas by Grand Canonical Monte Carlo Simulations
2005 · Carmelo Herdes, Miguel A. Santos, et al. · Langmuir · 22
The porogen effect on the complexation step of trinitrotoluene–methacrylic acid: towards efficient imprinted polymer sensors
2017 · Luke Bird, Carmelo Herdes · Molecular Systems Design & Engineering · 21
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Engineering a New Access Route to Metastable Polymorphs with Electrical Confinement
2020 · Aneesa J. Al-Ani, Carmelo Herdes, et al. · Crystal Growth & Design · 18
New insights into the adsorption isotherm interpretation by a coupled molecular simulation—experimental procedure
2005 · M.J. Sánchez-Montero, C. Herdes, et al. · Applied Surface Science · 17
Molecular Recognition Effects in Atomistic Models of Imprinted Polymers
2011 · Eduardo M. A. Dourado, Carmelo Herdes, et al. · International Journal of Molecular Sciences · 16
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Predicting the adsorption of n -perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT- γ Mie coarse-grained force fields
2016 · Carmelo Herdes, Esther Forte, et al. · Adsorption Science & Technology · 15
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A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes
2016 · Åsmund Ervik, Morten Olsen Lysgaard, et al. · Journal of Computational Physics · 13
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Nitrogen and Water Adsorption in Aluminum Methylphosphonate α: A Molecular Simulation Study
2006 · Carmelo Herdes, Zhi Lin, et al. · Langmuir · 12
Search for a reliable methodology for PSD determination based on a combined molecular simulation–regularization–experimental approach
2005 · C. Herdes, M.A. Santos, et al. · Applied Surface Science · 12
Works count: 60
Citation count: 1,176
H-index: 18
I10-index: 27
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