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Mukesh Pandey

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Sep 2026

Complexation mechanism in LiH-ammonia borane complexes: insights from chemical shielding and vibrational analysis.

The influence of LiH on nNH3BH3 (n = 1, 2) complexes is investigated using quantum chemical analysis, employing various density functional theory (DFT), along with MP2 calculations, complemented by DLPNO-CCSD(T) benchmark calculations, to describe their potential energy surfaces and intermolecular interactions. This pr...

Krishna, L. K. Saini, Mukesh Pandey · 0 citations

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