Related papers: An electro-chemo-mechanical framework for predicti…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…
The presence of hydrogen traps within a metallic alloy influences the rate of hydrogen diffusion. The electro-permeation (EP) test can be used to assess this: the permeation of hydrogen through a thin metallic sheet is measured by suitable…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
In a hierarchical cosmogony present-day galaxies build up by continuous merging of smaller structures. At a redshift of three the matter content of a typical present-day galaxy is split into about ten individual protogalactic clumps.…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular…
Interplay between hydrogen and nanovoids, despite long-recognized as a central aspect in hydrogen-induced damages in structural materials, remains poorly understood. Focusing on tungsten as a model BCC system, the present study, for the…
A recent alternative for hydrogen transportation as a mixture with natural gas is blending it into natural gas pipelines. However, hydrogen embrittlement of material is a major concern for scientists and gas installation designers to avoid…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…