Chemical Physics Letters, Vol.448, No.1-3, 61-64, 2007
Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions
Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3. (c) 2007 Elsevier B.V. All rights reserved.