vibesketch.document.electrochemical_recipes

Explicit aqueous reduction and finite-cluster binding recipes (#146).

Ho, Coote, Cramer and Truhlar, Organic Electrochemistry, 5th ed., ch. 4 (2015), eq. 33 and Table 3: https://comp.chem.umn.edu/truhlar/docs/C86preprint.pdf. Reduction energies include the chosen electron chemical potential. Solute RRHO free energies at 1 atm receive RT ln(cRT/p) for a 1 M standard state; proton solvation must use equal gas/solution concentrations (Kelly et al.).

Functions

compile_energy_recipe(document, identifier)

Compile ordinary jobs and return input files, or refuse the entire recipe.

constants()

Cited values to choose explicitly, including aqueous reference offsets.

energy_recipe_figure(document, identifier, runs)

A provenance-bearing redox result figure without altering the editable sketch.

energy_recipe_result(document, identifier, runs)

Evaluate explicitly selected, imported result runs; never select the latest run.

reduction_potential(delta_g_kj_mol, ...)

E vs SHE = -delta G/(nF) - absolute SHE; delta G includes electrons.

with_energy_recipe(document, identifier, ...)

Save an ordinary calculation stage plus explicit reduction/binding analysis.
vibesketch.document.electrochemical_recipes.constants()[source]

Cited values to choose explicitly, including aqueous reference offsets.

Return type:

dict[str, Any]

vibesketch.document.electrochemical_recipes.reduction_potential(delta_g_kj_mol, electrons, absolute_she_v)[source]

E vs SHE = -delta G/(nF) - absolute SHE; delta G includes electrons.

Parameters:
Return type:

float

vibesketch.document.electrochemical_recipes.with_energy_recipe(document, identifier, analysis, spec, program)[source]

Save an ordinary calculation stage plus explicit reduction/binding analysis.

Parameters:
Return type:

Document

vibesketch.document.electrochemical_recipes.compile_energy_recipe(document, identifier)[source]

Compile ordinary jobs and return input files, or refuse the entire recipe.

Parameters:
Return type:

tuple[Document, dict[str, Any]]

vibesketch.document.electrochemical_recipes.energy_recipe_result(document, identifier, runs)[source]

Evaluate explicitly selected, imported result runs; never select the latest run.

Parameters:
Return type:

dict[str, Any]

vibesketch.document.electrochemical_recipes.energy_recipe_figure(document, identifier, runs)[source]

A provenance-bearing redox result figure without altering the editable sketch.

Parameters:
Return type:

bytes