Reactive pathways toward parasitic release of singlet oxygen in metal-air batteries

Autor: Adriano Pierini, Sergio Brutti, Enrico Bodo

Publikováno v: npj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)

Abstract The superoxide disproportionation reaction is a key step in the chemistry of aprotic metal oxygen batteries that controls the peroxide formation upon discharge and opens the way for singlet oxygen release. Here we clarify the energy landscap

Externí odkaz: https://doaj.org/article/093a818e99f7458e81eebd9ea73cf104

A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids

Autor: Vanessa Piacentini, Andrea Le Donne, Stefano Russo, Enrico Bodo

Publikováno v: Molecules, Vol 27, Iss 11, p 3604 (2022)

We report a series of calculations to elucidate one possible mechanism of SO2 chemisorption in amino acid-based ionic liquids. Such systems have been successfully exploited as CO2 absorbents and, since SO2 is also a by-product of fossil fuels’ comb

Externí odkaz: https://doaj.org/article/d78ea2171ccc43188b58309314464d78

Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media

Autor: Henry Adenusi, Gregory Chass, Enrico Bodo

Publikováno v: Symmetry, Vol 12, Iss 6, p 920 (2020)

We present a computational characterisation of Aminotris(methylenephosphonic acid) (ATMP) and its potential use as an anionic partner for conductive ionic liquids (ILs). We argue that for an IL to be a good candidate for a conducting medium, two cond

Externí odkaz: https://doaj.org/article/57b0bdc919cb4412909d49597204e31a

Aluminium catalysed oligomerisation in cement-forming silicate systems

Autor: Mohammed S. Salha, Rickey Y. Yada, David H. Farrar, Gregory A. Chass, Kun V. Tian, Enrico Bodo

Publikováno v: Physical Chemistry Chemical Physics. 25:455-461

Alumino-silicates form the backbone of structural materials including cements and the concrete they form. However, the nanoscale aspects of the oligomerisation mechanisms elongating the (alumino-)silicate chains is not fully clarified; the role of al

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ef4946a948341e8e806de5121373a28
https://doi.org/10.1039/d2cp03918d

Final Products of One-Electron Oxidation of Cyclic Dipeptides Containing Methionine Investigated by IRMPD Spectroscopy: Does the Free Radical Choose the Final Compound?

Autor: Yining Jiang, Suvasthika Indrajith, Ariel Francis Perez Mellor, Thomas Bürgi, Marc Lecouvey, Carine Clavaguéra, Enrico Bodo, Chantal Houée-Levin, Estelle Loire, Giel Berden, Jos Oomens, Debora Scuderi

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2022, 126 (48), pp.10055-10068. ⟨10.1021/acs.jpcb.2c06541⟩
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 126, 10055-10068
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 126, 48, pp. 10055-10068
Journal of Physical Chemistry B, 126(48), 10055-10068. American Chemical Society

Reactive oxygen species (ROS) such as hydrogen peroxide (H2O2) and the hydroxyl radical (•OH) have specific functions in biological processes, while their uncontrolled production and reactivity are known to be determining factors in pathophysiology

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57b4903c7acdf95fe7833cca57d4ff1a
https://pubmed.ncbi.nlm.nih.gov/36417492