Concepedia

Synthesis and characterization of diglycidyl bisphenol A aryl ether sulfone epoxy resin as a corrosion inhibitor for mild steel in 1 M HCl solution: DFT, MC, and MD studies

Mouna Azogagh, Chaymae Hejjaj, Rachid Hsissou, Anouar El Magri, Redouane Lachhab, Konstantin P. Katin, Elyor Berdimurodov, Mohamed Rbaa, M. Galai, Salah Eddine Hegazi,

Polymer Bulletin · 2025 · 14 citations · 41 references

References

41

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

Natural Sciences, Materials Science, Physics +16

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

Axel D. Becke · The Journal of Chemical Physics · 1992 · 3.9K citations

Natural Sciences, Chemistry, Physics +17

Basis Set Exchange: A Community Database for Computational Sciences

Karen Schuchardt, Brett Didier, Todd Elsethagen et al. · Journal of Chemical Information and Modeling · 2007 · 3.1K citations

Natural Sciences, Chemistry, Materials Science +7