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Questions tagged [solvation]

For questions about methods to model solvation effects in simulation.

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17 votes
1 answer

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 ...
nathanielng's user avatar
14 votes
1 answer

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 ...
Protima Rani Paul's user avatar
12 votes
1 answer

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 ...
schneiderfelipe's user avatar
11 votes
1 answer

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 ...
Tristan Maxson's user avatar
9 votes
2 answers

Why are ions in water not paired?

This question is about ions in water, both in reality and as handled by MD (explicit solvent) and QM methods (eg AIMD). Basically the question is this: why are ions not always paired? For a back of ...
Alex I's user avatar
  • 1,038
8 votes
0 answers

The effect of different mediums on the molecular orbital energies [closed]

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....
sarra6's user avatar
  • 579
8 votes
0 answers

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
  • 2,342
6 votes
2 answers

How to build up a supercell for explicit solvent system?

I would like to construct the supercell that contains explicit 4 ionic liquid molecules (i.e. $[EMIM][BF_{4}]$) for running AIMD. Is there any recommended software or code that is suitable and easy to ...
Tommy Wang's user avatar
5 votes
0 answers

Energy calculation with implicit solvation [closed]

I am trying to investigate a hydride transfer reaction of a transition-metal complex like the following: $$ \ce{[M]-H + Ph3C+ -> [M]+ + Ph3CH} $$ For this I want to investigate the influence of ...
O2_AC's user avatar
  • 171
4 votes
1 answer

What are the types of solvation models?

Similar to: What are the types of DFT?, What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like ...
Another.Chemist's user avatar
4 votes
1 answer

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. ...
Okano's user avatar
  • 1,417
4 votes
0 answers

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
  • 41