Publications by Marnik Bercx | EPFL Graph Search

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds (vol 10, 73, 2024 )

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

Nature Portfolio2024

Plasmonic effects in the neutralization of slow ions at a metallic surface

Marnik Bercx

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Sebastiaan Philippe Huber, Nicola Marzari, Giovanni Pizzi, Austin Jacob Zadoks, Kristjan Eimre, Marnik Bercx

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Common workflows for computing material properties using different quantum engines

Sebastiaan Philippe Huber, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Conrad Johnston, Austin Jacob Zadoks, Samuel Poncé, Kristjan Eimre, Marnik Bercx, Christopher John Sewell

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

2021

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance

Nicola Marzari, Giovanni Pizzi, Iurii Timrov, Christoph Leopold Talirz, Francisco Fernando Ramirez, Samuel Poncé, Marnik Bercx

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

AMER CHEMICAL SOC2021