Changes in electronic structure of graphene by adsorption of low melamine coverages

Authors: Pantano, Fernando R., Leiva, Ezequiel P.M., Rojas, Mariana I.

Source: In Surface Science September 2022 723

Pore size distribution of carbon black: An approach from a coarse-grained potential

Authors: Vélez, Patricio, Luque, Guillermina L., Barraco, Daniel E., Franco, Alejandro A., Leiva, Ezequiel P.M.

Source: In Computational Materials Science 15 June 2022 209

Influence of synthesis parameters on g-C3N4 polysulfides trapping: A systematic study

Authors: Versaci, Daniele, Cozzarin, Melina, Amici, Julia, Francia, Carlotta, Leiva, Ezequiel P.M., Visintin, Arnaldo, Bodoardo, Silvia

Source: In Applied Materials Today December 2021 25

On the role of oxidized graphene interfaces in lithium sulfur batteries: Thermodynamic and kinetic aspects using density functional theory

Authors: Vélez, Patricio, Rojas, María del Carmen, Velasco, Juan, Para, María Laura, Barraco, Daniel, Leiva, Ezequiel P.M., Luque, Guillermina L.

Source: In Applied Surface Science 1 June 2021 550

Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

Authors: Amaya-Roncancio, Sebastián, Reinaudi, Luis, Chauque, Susana, Oliva, Fabiana Y., Cámara, Osvaldo R., Leiva, Ezequiel P.M., Gimenez, M. Cecilia

Source: In Journal of Physics and Chemistry of Solids June 2020 141

Transitions of lithium occupation in graphite: A physically informed model in the dilute lithium occupation limit supported by electrochemical and thermodynamic measurements

Authors: Mercer, Michael P., Otero, Manuel, Ferrer-Huerta, Miriam, Sigal, Agustín, Barraco, Daniel E., Hoster, Harry E., Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 20 November 2019 324

Modeling of substitutionally modified graphene structures to prevent the shuttle mechanism in lithium-sulfur batteries

Authors: Vélez, Patricio, Para, M. Laura, Luque, Guillermina L., Barraco, Daniel, Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 20 June 2019 309:402-414

Capacity fading model for a solid electrolyte interface with surface growth

Authors: Perassi, Eduardo M., Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 10 June 2019 308:418-425

Advances in lithium and hydrogen electrochemical systems for energy conversion and storage (ITM/B 2017): Foreword

Authors: Bolzán, Agustín E., Jones, Deborah, Leiva, Ezequiel P.M.

Source: Electrochimica acta. 268:256-259

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100073295809.0x000001&indx=1&recIds=ETOCvdc_100073295809.0x000001

Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (0 1 0) scheelite surfaces. Structure and electronic properties

Authors: Lener, German, Vélez, Patricio, Leiva, Ezequiel P.M., Moyano, E. Laura, Carbonio, Raúl. E.

Source: In Computational and Theoretical Chemistry 15 August 2016 1090:120-128

First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials

Authors: Urquiza, M. Laura, Otero, Manuel, Luque, Guillermina L., Barraco, Daniel, Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 1 August 2016 208:92-101

Unveiling the mechanism of core–shell formation by counting the relative occurrence of microstates

Authors: Alexis Paz, S., Leiva, Ezequiel P.M.

Source: In Chemical Physics Letters 18 March 2014 595-596:87-90

Cyanide-modified Pt(1 1 1): Structure, stability and hydrogen adsorption

Authors: Escudero-Escribano, María, Soldano, Germán J., Quaino, Paola, Zoloff Michoff, Martín E., Leiva, Ezequiel P.M., Schmickler, Wolfgang, Cuesta, Ángel

Source: In Electrochimica Acta 1 November 2012 82:524-533

Computer simulation of reversible electrochemical catalyst promoter dosing

Authors: Rojas, Mariana I., Mariscal, Marcelo M., Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 2010 55(28):8673-8679

Electrochemical deposition on surface nanometric defects: Thermodynamics and grand canonical Monte Carlo simulations

Authors: Luque, Noelia B., Reinaudi, Luis, Serra, Pablo, Leiva, Ezequiel P.M.

Source: In Electrochimica Acta 2009 54(11):3011-3019

Computer simulation of electrochemical nanostructuring induced by supersaturation conditions

Authors: Mariscal, Marcelo M., Leiva, Ezequiel P.M., Dassie, Sergio A.

Source: In Journal of Electroanalytical Chemistry 2007 607(1):10-16

Two-grain nanoindentation using the quasicontinuum method: Two-dimensional model approach

Authors: Iglesias, Rodrigo A., Leiva, Ezequiel P.M.

Source: In Acta Materialia 2006 54(10):2655-2664

On the application of computer simulations to the study of electrochemical nanostructuring and surface phase formation

Authors: Luque, Noelia B., Leiva, Ezequiel P.M. ^*

Source: In Electrochimica Acta 2005 50(15):3161-3178

The underpotential deposition that should not be: Cu(1 × 1) on Au(111)

Authors: Vélez, Patricio, Cuesta, Angel, Leiva, Ezequiel P.M., Macagno, Vicente A.

Source: In Electrochemistry Communications November 2012 25:54-57

A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite.

Authors: Perassi, Eduardo M.¹ eduardo.perassi@gmail.com, Leiva, Ezequiel P.M.¹ eze_leiva@yahoo.com.ar

Source: Electrochemistry Communications. Apr2016, Vol. 65, p48-52. 5p.

Subject Terms: *CLATHRATE compounds, *ENTROPY, *ENTHALPY, *LITHIUM, *PHYSICAL & theoretical chemistry, *GRAPHITE, *ELECTRIC batteries