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Non-covalent(Y:…X-Z)interactions refer to the bonding without the direct involvement of electrons sharing between interacting molecules.Even though individual non-covalent interaction is weak,the accumulation of many non-covalent interaction leads to a significant force in the formation and function of super-molecules,maintain or folding/unfolding of protein and DNA structures,and rational design of self-assembling materials and drugs.We have developed the block-localized wavefunction based energy decomposition(BLW-ED)approach to probe the nature of intermolecular interactions.In this talk,I will focus on two issues related to the non-covalent interactions with BLW-ED analyses,namely the blue-shifting hydrogen bonding and the σ-hole concept.