Concepedia

Surface hydration of zircon and its influence on the adsorption of typical flotation collectors: First-principle calculations

Jianyong He, Rui Liu, Yunxia Wu, Yun Zhang, Wei Sun, Guosheng Li, Yijun Cao, Zhiyong Gao

Applied Surface Science · 2023 · 11 citations · 42 references

DOI

Concepts

References

42

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

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

Richard Dronskowski, Peter E. Bloechl · The Journal of Physical Chemistry · 1993 · 4.5K citations

, , +14

Hard and soft acids and bases, HSAB, part 1: Fundamental principles

Ralph G. Pearson · Journal of Chemical Education · 1968 · 2.5K citations

, , +7

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff et al. · Journal of Computational Chemistry · 2013 · 1.7K citations

, , +17

Frontier molecular orbital theory of cycloaddition reactions

K. N. Houk · Accounts of Chemical Research · 1975 · 795 citations

, , +8