AcknowledgmentThe authors acknowledge the financial support received from the Department of Science and Technology, New Delhi, India under FIST programme. J. Dey acknowledges the award of Research Associateship from CSIR, New Delhi. N. Sultana acknowledges the fellowship from UGC, New Delhi.
Appendix A. Supplementary data
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EDC; Ionic liquids; Interaction energy; HOMO–LUMO; DFT
The prediction of physico-chemical and thermodynamic properties of a substance Maraviroc a major target of computational chemistry via quantum chemical calculation.