Research output per year
Research output per year
Search results
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2021
Approaches to the Rational Design of Molecularly Imprinted Polymers Developed for the Selective Extraction or Detection of Antibiotics in Environmental and Food Samples
Jamieson, O., Mecozzi, F., Crapnell, R. D., Battell, W., Hudson, A., Novakovic, K., Sachdeva, A., Canfarotta, F., Herdes, C., Banks, C. E., Snyder, H. & Peeters, M., 5 May 2021, In: Physica Status Solidi (A) Applications and Materials Science.Research output: Contribution to journal › Review article › peer-review
Open Access1 Citation (Scopus) -
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
5 Citations (Scopus) -
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. 7395-7402Research output: Contribution to journal › Article › peer-review
Open AccessFile15 Citations (Scopus)19 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 Access24 Citations (Scopus) -
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 AccessFile1 Citation (Scopus)53 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 AccessFile25 Citations (Scopus)184 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 Access5 Citations (Scopus) -
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 AccessFile4 Citations (Scopus)45 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 AccessFile20 Citations (Scopus)55 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 AccessFile19 Citations (Scopus)197 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. 576-611Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Citations (Scopus)209 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, EA., 21 Mar 2016, In: Adsorption Science & Technology. 34, 1, p. 64-78Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (Scopus)85 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 Access4 Citations (Scopus) -
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 Access66 Citations (Scopus) -
Coarse-Grained models for crude oils: A direct link between equations of state and molecular simulations
Herdes, C., Totton, T. S. & Müller, E. A., 2015, OTC Brasil 2015: The Atlantic: From East to West - An Ocean of Innovation. Offshore Technology Conference, p. 877-888 12 p. (OTC Brasil 2015: The Atlantic: From East to West - An Ocean of Innovation).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
2 Citations (Scopus) -
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
26 Citations (Scopus) -
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
83 Citations (Scopus) -
2013
Development of a coarse-grained force field for aqueous non-ionic surfactant systems using a molecular based equation of state
Lobanova, O., Herdes, C., Jackson, G. & Müller, E. A., 2013, Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. Curran Associates, Inc., Vol. 2. p. 1133-1135 3 p.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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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
6 Citations (Scopus) -
On the calculation of solid-fluid contact angles from molecular dynamics
Santiso, E. E., Herdes, C. & Müller, E. A., 6 Sep 2013, In: Entropy. 15, 9, p. 3734-3745 12 p.Research output: Contribution to journal › Article › peer-review
Open Access46 Citations (Scopus) -
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 Access14 Citations (Scopus) -
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
3 Citations (Scopus) -
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 (Scopus) -
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 (Scopus) -
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
53 Citations (Scopus) -
2008
Molecular simulation of selective paraffin adsorption from olefin/paraffin mixtures by aluminum methylphosphonate-a
Kroon, M. C., Herdes, C. & Vega, L. F., 2008, Conference Proceedings of AIChE Annual Meeting, 2008. New York, U. S. A.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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2007
A new material for the selective olefin/paraffin separation by adsorption
Vega, L. F., Herdes, C., Valente, A., Lin, Z., Rocha, J. & Coutinho, J. A. P., 2007, 2007 AIChE Annual Meeting.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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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
21 Citations (Scopus) -
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
75 Citations (Scopus) -
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 (Scopus) -
Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations
Herdes, C., Santos, M. A., Medina, F. & Vega, L. F., 2006, Materials Science Forum. PART 2 ed. Vol. 514-516. p. 1396-1400 5 p. (Materials Science Forum; vol. 514-516, no. PART 2).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
2 Citations (Scopus) -
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
5 Citations (Scopus) -
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
16 Citations (Scopus) -
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 Sep 2005, In: Langmuir. 21, 19, p. 8733-8742 10 p.Research output: Contribution to journal › Article › peer-review
16 Citations (Scopus) -
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
9 Citations (Scopus) -
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
7 Citations (Scopus)