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Everything about Combining rules

In computational chemistry and molecular dynamics, the combination rules or combining rules are equations that provide the interaction energy between two dissimilar non-bonded atoms, usually for the part of the potential representing the van der Waals interaction. In the simulation of mixtures, the choice of combining rules can sometimes affect the outcome of the simulation. Wikipedia →

🧭 Start here: a 6-step reading path

  1. Read the overview: Combining rulesA 5-minute orientation
  2. Skim a recent paper: Data-driven decision support tool for production planning: a framework combining association rules and simulationInfluential work since 2022
  3. Pick up a classic book: Doing JusticeThe most-reprinted book on the subject
  4. Read the landmark paper: New combining rules for rare gas van der waals parametersCited 384 times
  5. Go sideways: Buckingham potentialA closely related topic
  6. Go sideways: Einstein tensorA closely related topic

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