CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...
A potential enabler of a low carbon economy is the energy vector hydrogen. However, issues associated with hydrogen storage and distribution are currently a barrier for its impl...
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challe...
The early picosecond time scale excited-state dynamics of the paradigm tris(2,2'-bipyridyl)Ruthenium(II) ([Ru(bpy)(3)](2+)) and related complexes have been examined by picosecon...