Van der waals interactions in molecular assemblies from first-principles calculations.


We investigated intermolecular interactions in weakly bonded molecular assemblies from first principles, by combining exact exchange energies (EXX) with correlation energies defined by the adiabatic connection fluctuation-dissipation theorem, within the random phase approximation (RPA). We considered three different types of molecular systems: the benzene… (More)
DOI: 10.1021/jp9095425


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