Ammonia 2 Ammonia molecules 2 Chemical shielding 2 Chemical shift 2 Computer simulation 2 Density functional theory 2 Density functional theory calculations Deuterated liquids 2 Deuterium 2 Electronic polarization 2 Experimental values 2 Geometry relaxation 2 Hydrogen bonded molecules 2 Iterative procedures 2 Lennard-Jones potential 2 Liquid ammonia 2 Liquid chemicals 2 Liquids 2 Molecules 2 Monte Carlo Simulation 2 Monte Carlo methods 2 Nuclear magnetic resonance 2 Pure solvents 2 QM/MM method 2 Shielding 2 Solvent molecules 2 Spin couplings 2 Spin dynamics 2 Spin-spin coupling constants 2 Systematic investigations 2