Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis
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The microsolvation of pyridine (C5H5N) by water molecules was investigated systematically through a comprehensive exploration of the conformational landscape of the PYR(H2O) n clusters ( n = 1 - 10 ) at the MN12SX-D3/def2-TZVP level of density functional ... ...
