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Single atom manipulation within doped correlated electron systems would be highly beneficial to disentangle the influence of dopants, structural defects and crystallographic characteristics on their local electronic states. Unfortunately,…
We propose a simple theoretical model for a molecular chemical engine that catalyzes a chemical reaction and converts the free energy released by the reaction into mechanical work. Binding and unbinding processes of reactant and product…
Recent advances in nanofluidics have allowed exploration of ion transport down to molecular scale confinement, yet artificial porins are still far from reaching the advanced functionalities of biological ion machinery. Achieving single ion…
We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is…
Supercapacitors are electric devices able to deliver a large power, enabling their use e.g. for the recovery of breaking energy in cars. This is achieved by using two carbon electrodes and an electrolyte solution or a pure ionic liquid…
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab…
The development of noble-metal free electrocatalysts is of high importance for clean energy conversion applications. MoS$_2$ has been considered as a promising low cost catalyst for the hydrogen evolution reaction (HER), however its…
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
At its core, Quantum Mechanics is a theory developed to describe fundamental observations in the spectroscopy of solids and gases. Despite these practical roots, however, quantum theory is infamous for being highly counterintuitive, largely…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
Electronic interactions associated with atomic adsorbates on transition metal dichalcogenides such as MoS2 can induce massive electronic reconstruction that results in the formation of a new type of heavily doped transition metal…
The reaction mechanisms of the two-neutron transfer reaction $^{12}$C($^6$He,$^4$He) have been studied at 30 MeV at the TRIUMF ISAC-II facility using the SHARC charged-particle detector array. Optical potential parameters have been…
As a typical hole-doped cuprate superconductor, Bi 2 Sr 2 CaCu 2 O 8+{\delta} (Bi2212) carrier doping is mostly determined by its oxygen content. Traditional doping methods can regulate its doping level within the range of hole doping. Here…
Optical neural networks (ONNs) have been developed to enhance processing speed and energy efficiency in machine learning by leveraging optical devices for nonlinear activation and establishing connections among neurons. In this work, we…
Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs).Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay.…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…