Huanglongbing (HLB), also known as citrus greening, has gained renown as a most serious threat to citrus industry worldwide. First observed more than a hundred years ago in Asia, the disease is a challenging threat due to its complexity, its destructiveness, the susceptibility of most commercial citrus species. HLB is associated with three species of the genus Liberibacter: Candidatus Liberibacter asiaticus, Candidatus Liberibacter africanus, and Candidatus Liberibacter americanus. Trees infected with HLB have blotchy mottling of leaves, shoot stunting, and gradual dieback of branches. They produce small, deformed fruits with bitter juice, which is unmarketable. Infected trees do not die right away; they can remain in a steady state of decline for several years. The long-term goal of the project is to develop an industrially-viable, easily accessible multifunctional bactericidal technology (MS3T) for treating HLB, potentially offering a path towards the sustainable agriculture. The MS3T product is based on the zinc-based ternary solutes (TSOL). Our focus is to study the structural property, electronic and vibrational properties of the Zn-based TSOL in various local environment as well as the interaction of TSOL with biomolecules employing computational techniques based on the classical and quantum mechanical theoretical approaches.