121 citations · 155 across the 13 of their papers we have counts for
13 papers
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…
LARA: Validation-Driven Agentic Supercomputer Workflows for Atomistic Modeling
William Dawson, Louis Beal, Yoann Curé +3
Large language models (LLMs) and agentic systems have recently demonstrated potential for automating scientific workflows, including atomistic simulations. However, their deploymen…
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…
Tailoring nuclear spins order with defects: a Quantum Technology CAD study
Gaetano Calogero, Ioannis Deretzis, Giuseppe Fisicaro +3
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical syst…
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…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
Laser Annealed SiO2/Si1-xGex Scaffolds for Nanoscaled Devices, Synergy of Experiment and Computation
Damiano Ricciarelli, Jonas Müller, Guilhem Larrieu +11
Ultraviolet nanosecond laser annealing (UV-NLA) proves to be an important technique, particularly when tightly controlled heating and melting are necessary. In the realm of semicon…
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…
Atomistic insights into ultrafast SiGe nanoprocessing
Gaetano Calogero, Domenica Raciti, Damiano Ricciarelli +9
Controlling ultrafast material transformations with atomic precision is essential for future nanotechnology. Pulsed laser annealing (LA), inducing extremely rapid and localized pha…
Impact of surface reflectivity on the ultra-fast laser melting of silicon-germanium alloys
Damiano Ricciarelli, Giovanni Mannino, Ioannis Deretzis +10
Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increas…
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…
Solvent-aware Interfaces in Continuum Solvation
Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino +3
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in comp…
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…