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Functional roles of the electronic force fields in supramolecules and molecular crystals. Estimating the exchange-force component contributions from the inner-crystal electron density

Sergey V. Kartashov, Robert R. Fayzullin

2025Structural Chemistry10 citationsDOI

Topics & Concepts

ChemistryComponent (thermodynamics)Crystal (programming language)Force field (fiction)Molecular dynamicsChemical physicsElectronDensity functional theoryNanotechnologyMolecular physicsComputational chemistryQuantum mechanicsPhysicsProgramming languageComputer scienceMaterials scienceCrystallography and molecular interactionsAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular Structure
Functional roles of the electronic force fields in supramolecules and molecular crystals. Estimating the exchange-force component contributions from the inner-crystal electron density | Litcius