Ammonia Ammonia molecules Chemical shielding Chemical shift Computer simulation Density functional theory Density functional theory calculations Deuterated liquids Deuterium Electronic polarization Experimental values Geometry relaxation Hydrogen bonded molecules Iterative procedures Lennard-Jones potential Liquid ammonia Liquid chemicals Liquids Molecules Monte Carlo Simulation Monte Carlo methods Nuclear magnetic resonance Pure solvents QM/MM method Shielding Solvent molecules Spin couplings Spin dynamics Spin-spin coupling constants Systematic investigations