7 citations · 12 across the 6 of their papers we have counts for
6 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…
Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations
Elena Patyukova, Junwen Yin, Susmita Basak +3
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a…
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…
Superselective adsorption of multivalent polymeric particles
Elena Patyukova
Multivalency is a common biological mechanism of formation of strong reversible and selective bonds by grouping weak bonds. Polymers often act as a scaffold to which multiple bindi…
Phase behavior of correlated random copolymers
Elena Patyukova, Erte Xi, Mark R. Wilson
In this work, Flory-Huggins phase diagrams for correlated random copolymers with realistic chain lengths are calculated. This is achieved in two steps. At first we derive a distrib…
Hydrogen bonding in acrylamide and its role in the scattering behavior of acrylamide-based block copolymers
E. Patyukova, T. Rottreau, R. Evans +2
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding ca…