Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density

M Kaupp, A Wodyński, AV Arbuznikov… - Accounts of Chemical …, 2024 - ACS Publications
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …

Mateverse, the future materials science computation platform based on metaverse

Y Gao, Y Lu, X Zhu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Currently, computational materials science involves human–computer interaction through
coding in software or neural networks. There is still no direct way for human intelligence …

A Novel Phosphorus-Doped Ge3n4 Powder as High-Capacity Anode Materials for Lithium-Ion Batteries

Y Wu, J Zhao, J Chen, H Zhao, X Zhao - Available at SSRN 5015627 - papers.ssrn.com
In this paper, the effect of do** with phosphorus atoms (P atoms) on the electrochemical
performance of Ge3N4 as anode materials for lithium-ion batteries (LIBs) was investigated …