Electronic structure of ...

(numbering refers to publication list)

The electronic structure of molecules and solids in their ground and excited states is investigated with the help of ab initio or DFT methods. Standard programs such as GAUSSIAN, CRYSTAL, and CASTEP are used for this purpose. Examples are:

• The electronic structure of ceramic high-Tc superconductors using ab initio cluster and band structure calculations [3,4,6,9].
• Electronic structure of low-dimensional solids:
  Polymers [2,123,138].
  Gap engineering’ and other aspects of layered materials [7,133,140].
  ‘Quantum size effects’ in metal films [8,49].
• Adsorption of molecules on surfaces [16,70,88,106,121,143].

see [75,80,89,91,99,101,107,111,120,124,126,141].

see [16,19,75,82,91,108,109].

see [57,58,64,84,95,136].

see [130,137].