Molecules Monte Carlo methods Ammonia Ammonia molecules Atoms Chemical shielding Chemical shift Computational level Computer simulation Density functional theory Density functional theory calculations Deuterated liquids Deuterium Electronic polarization Experimental values Geometry relaxation Hydrogen Peroxide Hydrogen bonded molecules Hydrogen bonds Hydrogen peroxide Hydrogen-bonded water molecules Indirect spin-spin coupling Iterative procedures Lennard-Jones potential Liquid ammonia Liquid chemicals Liquids Magnetic Phenomena Magnetic properties Monte Carlo Method