121 citations · 155 across the 13 of their papers we have counts for
6 papers · 1 filter
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC
Rosario G. Viglione, Giovanni Castorina, Gaetano Calogero +4
Neutral silicon-carbon divacancy (VV) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline cent…
Implications of the multi-minima character of molecular crystal phases onto the free energy
Marco Krummenacher, Martin Sommer-Jörgensen, Moritz Gubler +4
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular cr…
Local Coordination Modulates the Reflectivity of Liquefied Si-Ge Alloys
Damiano Ricciarelli, Ioannis Deretzis, Gaetano Calogero +3
The properties of liquid Si-Ge binary systems at melting conditions deviate from those expected by the ideal alloy approximation. Particularly, a non-linear dependence of the diele…
Stability and decoherence analysis of the silicon vacancy in 3C-SiC
Tommaso Fazio, Giuseppe Fisicaro, Ioannis Deretzis +2
We study the silicon vacancy in 3C SiC as a color center of interest in the field of Quantum Technologies, focusing on its magnetic interaction with the SiC nuclear spin bath conta…
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro, L. Genovese, O. Andreussi +2
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the pre…