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 | 440 | 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 | 366 | 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 | 95 | 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 | 55 | 2007 |
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 | 52 | 2005 |
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 |
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 | 41 | 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 |
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 | 12 | 2021 |
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 |
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 | 8 | 2019 |
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 |