Carmelo Herdes Moreno

2022

Metal oxide foams for pharmaceutical amorphization

Gröls, J., Tasso Guaraldo, T., Herdes, C., Mattia, D. & Castro Dominguez, B., 14 May 2022, In: CrystEngComm. 24, p. 3457-3464 8 p.

Research output: Contribution to journal › Article › peer-review

Open Access

1 Citation (SciVal)

Remediation of pharmaceuticals from wastewater via computationally selected molecularly imprinted polymers

Battell, W., Donval, G., Castro-dominguez, B. & Herdes, C., 1 Feb 2022, In: Molecular Systems Design & Engineering. 7, 2, p. 196-204 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

4 Citations (SciVal)

Water effect in the reverse micellar formation of docusate sodium. A coarse-grained molecular dynamics approach

Siddiqi, A. & Herdes, C., 31 Aug 2022, In: Fluid Phase Equilibria. 559, 113469.

Research output: Contribution to journal › Article › peer-review

Open Access

6 Citations (SciVal)

2021

Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations

Daniels, E., Mustafa, Y., Herdes, C. & Leese, H., 20 Sept 2021, In: ACS Applied Bio Materials. 4, 9, p. 7243-7253 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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21 Citations (SciVal)

342 Downloads (Pure)

2020

Engineering a New Access Route to Metastable Polymorphs with Electrical Confinement

Al-Ani, A., Herdes, C., Wilson, C. & Castro Dominguez, B., 4 Mar 2020, In: Crystal Growth and Design. 20, 3, p. 1451-1457 7 p.

Research output: Contribution to journal › Article › peer-review

13 Citations (SciVal)

2019

N-Doped Fe@CNT for Combined RWGS/FT CO ₂ Hydrogenation

Williamson, D. L., Herdes, C., Torrente-Murciano, L., Jones, M. D. & Mattia, D., 1 Apr 2019, In: ACS Sustainable Chemistry and Engineering. 7, 7, p. 7395-7402

Research output: Contribution to journal › Article › peer-review

Open Access

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47 Citations (SciVal)

128 Downloads (Pure)

2018

Combined experimental, theoretical and molecular simulation approach for the description of the fluid phase behavior of hydrocarbon mixtures within shale rocks

Herdes, C., Petit, C., Mejía, A. & Müller, E. A., 17 May 2018, In: Energy & Fuels. 32, 5, p. 5750-5762 13 p.

Research output: Contribution to journal › Article › peer-review

Open Access

54 Citations (SciVal)

Crystallization processes in bi-component thin film depositions: towards a realistic Kinetic Monte-Carlo simulation

Martínez-Martínez, D., Herdes, C. & Vega, L. F., 15 Jun 2018, In: Surface & Coatings Technology. 343, p. 38-48 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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3 Citations (SciVal)

119 Downloads (Pure)

Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field

Herdes, C., Ervik, Å., Mejía, A. & Müller, E. A., 25 Nov 2018, In: Fluid Phase Equilibria. 476, Part A, p. 9-15 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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45 Citations (SciVal)

306 Downloads (Pure)

The Porogen Effect on the Complexation Step of Trinitrotoluene-Methacrylic Acid: Towards Efficient Imprinted Polymer Sensors

Bird, L. & Herdes, C., 1 Feb 2018, In: Molecular Systems Design & Engineering. 3, 1, p. 89-95 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

14 Citations (SciVal)

Towards sustainable micro-pollutants’ removal from wastewaters: caffeine solubility, self-diffusion and adsorption studies from aqueous solutions into hydrochars

Román, S., Ledesma, B., Álvarez, A. & Herdes, C., 18 Aug 2018, In: Molecular Physics. 116, 15-16, p. 2129-2141 13 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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15 Citations (SciVal)

111 Downloads (Pure)

2017

Group-contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field

Jiménez-Serratos, G., Herdes, C., Haslam, A. J., Jackson, G. & Müller, E. A., 27 Jun 2017, In: Macromolecules. 50, 12, p. 4840-4853 42 p., ma-2016-02072v.

Research output: Contribution to journal › Article › peer-review

Open Access

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31 Citations (SciVal)

198 Downloads (Pure)

Unusual flexibility of mesophase pitch-derived carbon materials: an approach to the synthesis of graphene

Barreda, D., Pérez-Mas, A. M., Silvestre-Albero, A., Casco, M. E., Rudić, S., Herdes, C., Müller, E. A., Blanco, C., Santamaria, R., Silvestre-Albero, J. & Rodríguez-Reinoso, F., 1 May 2017, In: Carbon. 115, p. 539-545 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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31 Citations (SciVal)

318 Downloads (Pure)

2016

A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes

Ervik, Å., Lysgaard, M. O., Herdes, C., Jiménez-Serratos, G., Müller, E. A., Munkejord, S. T. & Müller, B., 15 Dec 2016, In: Journal of Computational Physics. 327, p. 576-611

Research output: Contribution to journal › Article › peer-review

Open Access

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13 Citations (SciVal)

281 Downloads (Pure)

Predicting the adsorption of n-perfluorohexane in BAM P109 standard activated carbon by molecular simulation using SAFT-gamma Mie coarse-grained force fields

Herdes, C., Forte, E., Jackson, G. & Muller, E., 21 Mar 2016, In: Adsorption Science & Technology. 34, 1, p. 64-78

Research output: Contribution to journal › Article › peer-review

Open Access

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12 Citations (SciVal)

124 Downloads (Pure)

Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts

Jalink, T., Farrand, T. & Herdes, C., 25 Oct 2016, In: Chemistry Central Journal. 10, 1, 66.

Research output: Contribution to journal › Article › peer-review

Open Access

6 Citations (SciVal)

2015

Coarse grained force field for the molecular simulation of natural gases and condensates

Herdes, C., Totton, T. S. & Müller, E. A., 25 Nov 2015, In: Fluid Phase Equilibria. 406, p. 91-100 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

90 Citations (SciVal)

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Herdes, C., Santiso, E. E., James, C., Eastoe, J. & Müller, E. A., 1 May 2015, In: Journal of Colloid and Interface Science. 445, p. 16-23 8 p.

Research output: Contribution to journal › Article › peer-review

37 Citations (SciVal)

2014

Force fields for coarse-grained molecular simulations from a corresponding states correlation

Mejía, A., Herdes, C. & Müller, E. A., 12 Mar 2014, In: Industrial & Engineering Chemistry Research. 53, 10, p. 4131-4141 11 p.

Research output: Contribution to journal › Article › peer-review

112 Citations (SciVal)

2013

Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons

Herdes, C., Prosenjak, C., Román, S. & Müller, E. A., 11 Jun 2013, In: Langmuir. 29, 23, p. 6849-6855 7 p.

Research output: Contribution to journal › Article › peer-review

15 Citations (SciVal)

On the calculation of solid-fluid contact angles from molecular dynamics

Santiso, E. E., Herdes, C. & Müller, E. A., 6 Sept 2013, In: Entropy. 15, 9, p. 3734-3745 12 p.

Research output: Contribution to journal › Article › peer-review

Open Access

75 Citations (SciVal)

2011

Molecular recognition effects in atomistic models of imprinted polymers

Dourado, E. M. A., Herdes, C., Van Tassel, P. R. & Sarkisov, L., Aug 2011, In: International Journal of Molecular Sciences. 12, 8, p. 4781-4804 24 p.

Research output: Contribution to journal › Article › peer-review

Open Access

17 Citations (SciVal)

Nitrogen adsorption studies on non-porous silica: the annealing effect over surface non-bridging oxygen atoms

Herdes, C., Russo, P. A., Manuela, M., Carrott, L. R. & Carrott, P. J. M., 1 May 2011, In: Adsorption Science & Technology. 29, 4, p. 357-364 8 p.

Research output: Contribution to journal › Article › peer-review

4 Citations (SciVal)

Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41

Herdes Moreno, C., Ferreiro-Rangel, C. A. & Düren, T., 7 Jun 2011, In: Langmuir. 27, 11, p. 6738-6743 6 p.

Research output: Contribution to journal › Article › peer-review

8 Citations (SciVal)

Volatile organic compound adsorption on a nonporous silica surface: how do different probe molecules sense the same surface?

Herdes, C., Ribeiro Carrott, M. M. L., Russo, P. A. & Carrott, P. J. M., 20 Dec 2011, In: Langmuir. 27, 24, p. 14940-14946 7 p.

Research output: Contribution to journal › Article › peer-review

3 Citations (SciVal)

2009

Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymers

Herdes, C. & Sarkisov, L., 5 May 2009, In: Langmuir. 25, 9, p. 5352-5359 8 p.

Research output: Contribution to journal › Article › peer-review

64 Citations (SciVal)

2007

Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α: a combined molecular simulation-experimental approach

Herdes, C., Valente, A., Lin, Z., Rocha, J., Coutinho, J. A. P., Medina, F. & Vega, L. F., 19 Jun 2007, In: Langmuir. 23, 13, p. 7299-7305 7 p.

Research output: Contribution to journal › Article › peer-review

26 Citations (SciVal)

2006

Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils

Aguilera-Mercado, B., Herdes, C., Murgich, J. & Müller, E. A., Jan 2006, In: Energy and Fuels. 20, 1, p. 327-338 12 p.

Research output: Contribution to journal › Article › peer-review

88 Citations (SciVal)

Nitrogen and water adsorption in aluminum methylphosphonate α: a molecular simulation study

Herdes, C., Lin, Z., Valente, A., Coutinho, J. A. P. & Vega, L. F., 28 Mar 2006, In: Langmuir. 22, 7, p. 3097-3104 8 p.

Research output: Contribution to journal › Article › peer-review

12 Citations (SciVal)

2005

A molecular-based equation of state for process engineering

Vaga, L. F., Pàmies, J. C., Llovell, F., Herdes, C., Duque, D. & Marcos, R. M., 2005, In: Computer Aided Chemical Engineering. 20, p. 505-510 6 p.

Research output: Contribution to journal › Article › peer-review

6 Citations (SciVal)

New insights into the adsorption isotherm interpretation by a coupled molecular simulation - experimental procedure

Sánchez-Montero, M. J., Herdes, C., Salvador, F. & Vega, L. F., 31 Oct 2005, In: Applied Surface Science. 252, 3, p. 519-528 10 p.

Research output: Contribution to journal › Article › peer-review

17 Citations (SciVal)

Pore size distribution analysis of selected hexagonal mesoporous silicas by grand canonical Monte Carlo simulations

Herdes, C., Santos, M. A., Medina, F. & Vega, L. F., 13 Sept 2005, In: Langmuir. 21, 19, p. 8733-8742 10 p.

Research output: Contribution to journal › Article › peer-review

18 Citations (SciVal)

Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

Herdes, C., Santos, M. A., Abelló, S., Medina, F. & Vega, L. F., 31 Oct 2005, In: Applied Surface Science. 252, 3, p. 538-547 10 p.

Research output: Contribution to journal › Article › peer-review

10 Citations (SciVal)

2004

Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation

Herdes, C., Pàmies, J. C., Marcos, R. M. & Vega, L. F., 22 May 2004, In: Journal of Chemical Physics. 120, 20, p. 9822-9830 9 p.

Research output: Contribution to journal › Article › peer-review

9 Citations (SciVal)

Carmelo Herdes Moreno

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