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Questions tagged [solvation]

For questions about methods to model solvation effects in simulation.

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How to calculate small and wide-angle X-ray scattering spectra for the hydration shell restricted by a distance radius criteria

My main aim is to extract the SWAXS spectra for the hydration shell surrounding a solvated molecule and I am unfamiliar with the idea of excluded solvent volume. I tried looking online but many ...
mykd's user avatar
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Issues converging ESM_RISM in QE for a lithium slab

I am new to QE and particularly to ESM-RISM. I have read the de facto paper by S. Nishihara and M. Otani, Phys. Rev. B 96, 115429 (2017), as well as reviewed the pw.x documentation. The calculation ...
BDAyers's user avatar
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