Concepedia

Tailoring poly(2-ethyl-2-oxazoline) towards effective mitigation of chloride-induced dissolution of S235JR steel: The synergistic contributions of potassium iodide and myristyl trimethylammonium bromide

Moses M. Solomon, Savıour A. Umoren, Alessandra Gilda Ritacca, Ida Ritacco, Di Hu, Lei Guo

Journal of Molecular Liquids · 2024 · 58 citations · 73 references

DOI

Concepts

References

73

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

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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

, , +3

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Jing Huang, Sarah Rauscher, Grzegorz Nawrocki et al. · Nature Methods · 2016 · 7.6K citations · Full text

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Advanced capabilities for materials modelling with Quantum ESPRESSO

Journal of Physics Condensed Matter · 2017 · 7.5K citations · Full text

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