Questions tagged [solvation]

For questions about methods to model solvation effects in simulation.

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4 votes
0 answers
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Compute solvation energies with (ESM) RISM-SCF

I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies. Before starting I read the main paper by S. ...
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  • 871
8 votes
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The effect of different mediums on the molecular orbital energies

I want to study the effect of different mediums, gas and various solvents, on the energy of the 10th highest molecular orbital of multiple quinones, which I obtained by a Gaussian software calculation....
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  • 517
7 votes
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55 views

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 ...
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10 votes
1 answer
138 views

Calculate Redox Potential

I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...
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12 votes
1 answer
169 views

What are the methods for calculating solvation effects in free energies and how do they compare?

I've just found this paper (J. Chem. Phys. 141, 174106 (2014)) that deals with the translational and rotational entropies in solution. The method is promising but, unfortunately, requires a ...
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13 votes
1 answer
973 views

How to calculate sigma-profile using COSMO/RS and Gaussian 16?

Gaussian 16 claims to have an external tool to calculate sigma-profile COSMO/RS (Klamt) [1]. In the support website, there is a SCRF flag for COSMORS [2]. How do I calculate sigma-profile using ...
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17 votes
1 answer
125 views

Is there a way to obtain solution-phase dielectric constants?

I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF. Is it possible to estimate these constants from the solid-state ...
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