4 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…
Structure and dynamics of ionic liquids under shear flow
Abbas Gholami, Sebastian Kloth, Zhen-Hao Xu +4
We investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electros…
The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
Fabio Caruso, Michael A. Sentef, Claudio Attaccalite +27
The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for und…
Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
Tristan Bereau, Luis J. Walter, Joseph F. Rudzinski
Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: compu…