Publications

(ENACT authors in boldface):

“Liquids with permanent porosity”. Nicola Giri, Mario G. Del Pópolo, Gavin Melaugh, Rebecca L. Greenaway, Klaus Rätzke, Tönjes Koschine, Margarida F. Costa Gomes, Laure Pison, Andrew I. Cooper and Stuart L. James, Nature 527, 216-220 (2015). DOI: 10.1038/nature16072

Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study”, Byrne, N.J. English, U. Schwingenschlögl and D.F. Coker, J. Phys. Chem. C 120, 21-30 (2016), DOI: 10.1021/acs.jpcc.5b08964

On the Mechanism of the Iodide–Triiodide Exchange Reaction in a Solid-State Ionic Liquid, Joás Grossi, Jorge J. Kohanoff, Niall J. English, Eduardo M. Bringa, Mario G. Del Pópolo, J. Phys. Chem. B 121(26), 6436-41 (2017). DOI: 10.1021/acs.jpcb.7b01034

Molecular Explanation for the Abnormal Flux of Material into a Hot Spot in Ester Monolayers, Vanesa V. Galassi, Mario G. Del Popolo, Thomas M. Fischer, Natalia Wilke, J. Phys. Chem. B 121(22), 5621-32 (2017). DOI: 10.1021/acs.jpcb.7b00949

Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer, Joaquín Klug, Diego Masone, Mario G. Del Pópolo, RSC Advances 7(49), 30862-9 (2017). DOI: 10.1039/C7RA05359B

A Systematic Study via Ab-initio MD of the effect solvation by Room-Temperature Ionic Liquid has on the structure of a Chromophore-Titania Interface”, Byrne and N. J. English, Comput. Mater. Science 141, 193-206 (2018), DOI: 10.1016/j.commatsci.2017.08.047.

Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes”, Joaquín Klug, Carles Triguero, Mario G. Del Pópolo, and Gareth A. Tribello, Phys. Chem. B, 2018, 122 (24), 6417–6422, DOI: 10.1021/acs.jpcb.8b03661

Negative Dipole Potentials and Carboxylic Polar Head Groups Foster the Insertion of Cell-Penetrating Peptides into Lipid Monolayers”, Matías A. Via, Mario G. Del Pópolo, Natalia Wilke, Langmuir, 2018, 34 (9), 3102-3111, DOI: 1021/acs.langmuir.7b04038

The interfacial electrostatic potential modulates the insertion of cell-penetrating peptides into lipid bilayers”, Matías A. Via, Joaquín Klug, Natalia Wilke, Luis S. Mayorga, and G. Del Pópolo, Phys. Chem. Chem. Phys., 2018, 20, 5180-5189, DOI: 10.1039/C7CP07243K

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores’ passage to the fluid phase”, Jesús M. López Martí, Niall J. English, Mario G. Del Pópolo, P Chem. Chem. Phys., 2018, 20 (28), 19234-19239, DOI: 10.1039/C8CP00958A

Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation”, Yogeshwaran Krishnan, Aaron Byrne, Niall English, Energies, 2018, 11(10), 2570, DOI: 10.3390/en11102570

Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-Chromophore/Titania Interface”, Aaron Byrne, Yogeshwaran Krishnan, Niall J. English, J. Phys. Chem. C, 2018, 122(46), 26466-26471, DOI: 10.1021/acs.jpcc.8b08248

Insights into mechanochemical reactions at the molecular level: Simulated indentations of aspirin and meloxicam crystals”, Michael Ferguson, Maria Silvina Moyano, Gareth Tribello, Deborah Crawford, Eduardo M. Bringa, Stuart James, Jorge Kohanoff, Mario G Del Popolo, Sci., 2019, Advance Article, DOI: 10.1039/c8sc04971h

Mechanisms of Iodide-Triiodide Exchange Reactions in Ionic Liquids: a Reactive Molecular-Dynamics Exploration”, Aaron Byrne , Eduardo M. Bringa, Mario G. Del Pópolo, Jorge J. Kohanoff, Vanesa Galassi, and Niall J. English, Int. J. Mol. Sci., 2019, in press.