Recent Articles
Malcolm Sim, Mohammad Ghazi Vakili, Felix Strieth‐Kalthoff, Han Hao, Riley J. Hickman et al. · Matter (2024)
ChemOS 2.0 orchestration architecture directly realizes agentic AI workflows for autonomous chemical discovery (HIGH PRIORITY: AI agents, autonomous research)
Oliver Bayley, Elia Savino, Aidan Slattery, Timothy Noël · Matter (2024)
Self-driving laboratories framework exemplifies autonomous research systems matching core interest in agentic AI and research automation
Holland Hysmith, Elham Foadian, Shakti P. Padhy, Sergei V. Kalinin, R. G. Moore et al. · Digital Discovery (2024)
Human-AI collaboration design for autonomous discovery addresses the intersection of agentic workflows and scientific research automation
Jiadong Chen, Samuel R. Cross, Lincoln J. Miara, Jeong‐Ju Cho, Yan Wang et al. · Nature Synthesis (2024)
Robotic phase-diagram navigation demonstrates AI-guided autonomous inorganic materials synthesis combining high-priority autonomous research interests
Dan Zhao, Yanbing Zhou, Mengwu Huo, Yu U. Wang, Linpeng Nie et al. · Science Bulletin (2025)
Pressure-enhanced spin-density-wave in rare-earth nickelate La₃Ni₂O₇ explores CDW physics in strongly correlated materials (HIGH PRIORITY: CDW, rare-earth compounds)
Classic Foundations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh et al. · The Journal of Chemical Physics (2024)
GPAW DFT software provides open-source platform essential for electronic structure calculations underpinning first-principles materials research
Evert Jan Baerends, Néstor F. Aguirre, N. Austin, Jochen Autschbach, F. Matthias Bickelhaupt et al. · The Journal of Chemical Physics (2025)
Amsterdam Modeling Suite represents comprehensive quantum chemistry framework integrating DFT, GW, and BSE methods central to researcher's computational toolkit
Valeria Butera · Physical Chemistry Chemical Physics (2024)
DFT methods review in catalysis provides foundational reference for density functional approaches spanning materials chemistry and electronic structure
Stephen D. Wilson, Brenden R. Ortiz · Nature Reviews Materials (2024)
AV₃Sb₅ kagome superconductor landmark for understanding strongly correlated electrons and kagome lattice physics in topological materials
Ronaldo Rodrigues Pelá, Ching‐Lien Hsiao, Lars Hultman, Jens Birch, Gueorgui K. Gueorguiev · Physical Chemistry Chemical Physics (2024)
InAlN nanorods comparative G₀W₀/BSE/HSE06 study exemplifies many-body perturbation theory methods central to researcher's electronic structure expertise
Exploratory
Tomoya Asaba, Asato Onishi, Y. Kageyama, Takanori Kiyosue, Kei Ohtsuka et al. · Nature Physics (2024)
Odd-parity nematic phase in kagome metal reveals unexpected interplay between CDW order and topological electronic structure in strongly correlated systems
Simon Divilov, Hagen Eckert, David Hicks, Corey Oses, Cormac Toher et al. · Nature (2024)
High-entropy ceramics discovery via novel disordered enthalpy-entropy descriptor introduces fresh computational approach for materials discovery beyond conventional DFT