Questions tagged [solvation]

For questions about methods to model solvation effects in simulation.

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1answer
71 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 ...
12
votes
1answer
139 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 ...
12
votes
1answer
499 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 ...
14
votes
1answer
57 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 ...