In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...
Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...
Transport through quantum coherent conductors, such as atomic junctions, is described by conduction channels. Information about the number of channels and their transmissions can be extracted from various sources, such as multiple Andreev reflections, dyna ...
We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
The work demonstrated in this thesis represent the path towards developing the large-scale fabrication of two-dimensional nanoporous membrane devices and use thereof as platforms to study nanoscale physics of water and ion flow through confined channels. M ...
The linear scaling relationship of the binding energies of different intermediates limits the catalyst performance in CO 2 electroreduction. Here we demonstrate a cation concentration gradient strategy to promote the activity and tune the selectivity of CO ...
Monitoring human sweat with wearable biochemical sensors could give insights into the hydration, fatigue, and health status, tracking the variations of biomarkers non-invasively and in real-time. In this field, organic electrochemical transistors (OECTs) a ...
Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...
At SMEAR II research station in Hyytiala, located in the Finnish boreal forest, the process of new particle formation and the role of ions has been investigated for almost 20 years near the ground and at canopy level. However, above SMEAR II, the vertical ...
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...
