Juan Fernando Espinal

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Fanor MondragonUniversidad de AntioquiaVerified email at udea.edu.co
Sol Milena Mejia Chica (ORCID: 0000-...Associate Professor, Chemistry Department, Pontificia Universidad Javeriana (grid.41312.35 / RORVerified email at javeriana.edu.co
Jean-Sabin McEwenWashington State UniversityVerified email at wsu.edu
Manuel Garcia-PerezProfessor of Biomass Conversion and Bio-products, Washington State UniversityVerified email at wsu.edu
Lucas A. CalderónResearcher - Contact: lucas.calderon@udea.edu.coVerified email at udea.edu.co
Louis ScudieroProfessor Career Track, Washington State UniversityVerified email at wsu.edu
Alejandro MontoyaA/Professor, School of Chemical and Biomolecular Engineering, University of SydneyVerified email at sydney.edu.au
Eduardo ChamorroProfesor Titular. Universidad Andres BelloVerified email at unab.cl
Jaime GALLEGOZentrum für Materialforschung / Physikalisch-Chemisches Institut - Justus Liebig Universität GießenVerified email at phys.chemie.uni-giessen.de
Jorge GarzaUniversidad Autónona MetropolitanaVerified email at xanum.uam.mx
Juan Fernando Orrego MirandaProfesor, universidad del AtlánticoVerified email at mail.uniatlantico.edu.co
Diana Patricia López LópezUniversidad de AntioquiaVerified email at udea.edu.co
Carlos Jimenez-OrozcoProfessor or ChemistryVerified email at udem.edu.co
Karen Palacio-RodriguezPostdoc, Max Planck Institute of BiophysicsVerified email at biophys.mpg.de
Leon Mauricio Velasquez MarquezProfesor de Química, Universidad Nacional de ColombiaVerified email at unal.edu.co
Matthew MillsAdvanced Data Science Specialist, 3MVerified email at mmm.com
patricio fuentealbaprofesor de fisica UchVerified email at u.uchile.cl
M. Merced Montero-CampilloUniversidad Autónoma de MadridVerified email at uam.es
Julian David Correa AbadFull Time Professor, Universidad de MedellinVerified email at udemedellin.edu.co

Juan Fernando Espinal

Profesor Titular, Instituto de Química, Universidad de Antioquia

Verified email at udea.edu.co

Gasificación combustión modelación molecular química computacional


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Improving the deconvolution and interpretation of XPS spectra from chars by ab initio calculations M Smith, L Scudiero, J Espinal, JS McEwen, M Garcia-Perez Carbon 110, 155-171, 2016	418	2016
Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles MW Smith, I Dallmeyer, TJ Johnson, CS Brauer, JS McEwen, JF Espinal, ... Carbon 100, 678-692, 2016	354	2016
A DFT study of interaction of carbon monoxide with carbonaceous materials JF Espinal, A Montoya, F Mondragon, TN Truong The Journal of Physical Chemistry B 108 (3), 1003-1008, 2004	94	2004
Thermodynamic evaluation of steam gasification mechanisms of carbonaceous materials JF Espinal, F Mondragón, TN Truong Carbon 47 (13), 3010-3018, 2009	62	2009
Mechanisms of NH3 formation during the reaction of H2 with nitrogen containing carbonaceous materials JF Espinal, TN Truong, F Mondragón Carbon 45 (11), 2273-2279, 2007	54	2007
Experimental characterization and molecular simulation of nitrogen complexes formed upon NO–char reaction at 270° C in the presence of H2O and O2 P Garcı́a, JF Espinal, CSM de Lecea, F Mondragón Carbon 42 (8-9), 1507-1515, 2004	52	2004
Mechanisms for methane and ethane formation in the reaction of hydrogen with carbonaceous materials JF Espinal, F Mondragón, TN Truong Carbon 43 (9), 1820-1827, 2005	51	2005
Molecular Interaction of (Ethanol)₂−Water Heterotrimers SM Mejía, JF Espinal, A Restrepo, F Mondragón The Journal of Physical Chemistry A 111 (33), 8250-8256, 2007	46	2007
Effect of calcium on gasification of carbonaceous materials with CO2: A DFT study JD González, F MondragÓn, JF Espinal Fuel 114, 199-205, 2013	40	2013
Cooperative effects on the structure and stability of (ethanol) 3–water,(methanol) 3–water heterotetramers and (ethanol) 4,(methanol) 4 tetramers SM Mejía, JF Espinal, F Mondragón Journal of Molecular Structure: THEOCHEM 901 (1-3), 186-193, 2009	39	2009
Mechanisms for homogeneous and heterogeneous formation of methane during the carbon–hydrogen reaction over zigzag edge sites LA Calderón, E Chamorro, JF Espinal Carbon 102, 390-402, 2016	31	2016
Theoretical study of sodium effect on the gasification of carbonaceous materials with carbon dioxide LA Calderón, J Garza, JF Espinal The Journal of Physical Chemistry A 119 (51), 12756-12766, 2015	29	2015
Understanding the kinetics of carbon-hydrogen reaction: Insights from reaction mechanisms on zigzag edges for homogeneous and heterogeneous formation of methane LA Calderón, E Chamorro, JF Espinal Carbon 118, 597-606, 2017	14	2017
Experimental and Computational Analysis of the Formation of Surface Oxygen Functional Groups during Iron Catalyzed Char Gasification with CO₂ C Jimenez-Orozco, F Mondragón, JF Espinal Combustion Science and Technology 190 (4), 687-706, 2018	11	2018
Estudio del azeótropo etanol-agua. Caracterización molecular de dímeros de etanol, heterodímeros y heterotrímeros de etanol-agua SM Mejía, JF Espinal, F Mondragón Energética, 5-18, 2006	10	2006
Calcination Temperature Effect in Catalyst Reactivity for the CO SELOX Reaction Using Perovskite-like LaBO₃ (B: Mn, Fe, Co, Ni) Oxides J Tapia-P, J Gallego, JF Espinal Catalysis Letters, 1-14, 2021	9	2021
Thermodynamic evaluation of carbon dioxide gasification reactions at oxy-combustion conditions K Palacio, A Sanchez, JF Espinal Combustion Science and Technology 190 (9), 1515-1527, 2018	8	2018
CSM d. Lecea and F. Mondragón (2004). Experimental characterization and molecular simulation of nitrogen complexes formed upon NO–char reaction at 270 oC in the presence of H2O … P García, JF Espinal Carbon 42, 1507-1515, 0	8
Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation M Velásquez, C Batiot-Dupeyrat, JF Espinal, A Sánchez, A Santamaría Dyna 86 (208), 126-135, 2019	7	2019
Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products N Pino, D López, JF Espinal Journal of Molecular Modeling 25, 1-10, 2019	7	2019

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