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19942026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

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cond-mat.mtrl-sci2025

Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials

Harshan Reddy Gopidi, Alae Eddine Lakraychi, Abhishek A. Panchal +9

The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energ…

cond-mat.mtrl-sci2025★ 2 cited

Physics-Informed ML Exploration of Structure-Transport Relationships in Hard Carbon

Nikhil Rampal, Stephen E. Weitzner, Fredrick Omenya +5

Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphit…

cond-mat.mtrl-sci2025★ 1 cited

Mic-hackathon 2024: Hackathon on Machine Learning for Electron and Scanning Probe Microscopy

Utkarsh Pratiush, Austin Houston, Kamyar Barakati +70

Microscopy is a primary source of information on materials structure and functionality at nanometer and atomic scales. The data generated is often well-structured, enriched with me…

cond-mat.mtrl-sci2025★ 6 cited

Mind the Gap: Bridging the Divide Between AI Aspirations and the Reality of Autonomous Characterization

Grace Guinan, Addison Salvador, Michelle A. Smeaton +7

What does materials science look like in the "Age of Artificial Intelligence?" Each materials domain-synthesis, characterization, and modeling-has a different answer to this questi…

cond-mat.mtrl-sci2024★ 12 cited

Segregation, ordering, and precipitation in WTaV-based concentrated refractory alloys

Jesper Byggmästar, Damian Sobieraj, Jan S. Wróbel +4

Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and…

cond-mat.mtrl-sci2024★ 1 cited

Revealing the Evolution of Order in Materials Microstructures Using Multi-Modal Computer Vision

Arman Ter-Petrosyan, Michael Holden, Jenna A. Bilbrey +11

The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microst…