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DIPC–PAMS theory workshop

Towards reality in modelling of molecular electronics

June 13-17, 2016 ▪ Donostia-San Sebastián, Spain

Invited talk

GOLLUM: an efficient tool for ab-initio molecular electronics with non-trivial examples

Jaime Ferrer1,2

1Faculta de Ciencias, Univerdad de Oviedo, 33007 Oviedo, Spain

2Research Centre on Nanomaterials and Nanotechnology - CINN

I will present in the first part of this talk the transport code GOLLUM, describing some of its non-trivial functionalities with specific examples. The second part of the talk will be used to describe simulations of the self-assembly of iso-cyano functionalized molecules in the presence of gold electrodes.