26 citations · 30 across the 3 of their papers we have counts for
4 papers
Agentic AI for Density-Functional Development: Revisiting r2SCAN
Santosh Adhikari, Kelsey A. Parker, Etinosa Osaro +2
We demonstrate physics-constrained agentic development of a meta-generalized gradient approximation (meta-GGA) functional using a large language model (LLM) to assist the search an…
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
Sauradeep Majumdar, Miguel Steiner, Johannes C. B. Dietschreit +4
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a rea…
Learning a reactive potential for silica-water through uncertainty attribution
Swagata Roy, Johannes P. Dürholt, Thomas S. Asche +2
The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite ca…
Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy
Julien Guénolé, Muhammad Zubair, Swagata Roy +4
The mechanical behaviour of Mg-Al alloys can be largely improved by the formation of an intermetallic Laves phase skeleton, in particular the creep strength. Recent nanomechanical…