Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.

van Duin AC, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. J Phys Chem A. 2010 Sep 9; 114(35):9507-14.

View in: PubMed