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physics.chem-ph2026
Poly(1,4-anthraquinone) as an Organic Cathode Material: Simulation of Observable Bonding Properties to Li, Na, Mg, and Ca
Laura Femmer, Lukas Köbbing, Juliane Heitkämper +9
Poly(1,4-anthraquinone) (P14AQ) has emerged as a promising cathode material, offering high capacity and good cycling stability, yet the atomic-scale mechanisms governing metal-ion…
physics.chem-ph2026
Self-consistent Hessian-level meta-generalized gradient approximation
Pooria Dabbaghi, Juan Maria GarcÃa Lastra, Piotr de Silva
The -MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs t…