Concepedia

Li-decorated graphdiyne for ultrahigh-performance CO2 capture and separation over N2

Shuxian Wei, Shengyu Xu, Lu Wang, Sen Liu, Xiaokun Yue, Hongxu Fang, Maohuai Wang, Siyuan Liu, Zhaojie Wang, Xiaoqing Lü

Separation and Purification Technology · 2023 · 14 citations · 45 references

DOI

Concepts

References

45

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.4K citations

, , +14

DREIDING: a generic force field for molecular simulations

Stephen L. Mayo, Barry D. Olafson, William A. Goddard · The Journal of Physical Chemistry · 1990 · 6.5K citations

, , +15

Carbon capture and storage (CCS): the way forward

Mai Bui, Claire S. Adjiman, André Bardow et al. · Energy & Environmental Science · 2018 · 4.2K citations · Full text

, , +17