Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions
Author/Authors :
Reilly، نويسنده , , Anthony M. and Wann، نويسنده , , Derek A. and Morrison، نويسنده , , Carole A. and Rankin، نويسنده , , David W.H. Rankin، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Pages :
4
From page :
61
To page :
64
Abstract :
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.
