Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Physik von Makromolekülen

Abstract:
Molecular Engineering refers to the design and precise molecule-by-
molecule
fabrication of architectures and functional devices. In the field of
bottom-up chemistry, such an ideal may only be achieved through an
analytical feed-back loop between computational structure-property
predictions of device self-assembly and material synthesis design. In this
talk, we will describe the use of ab-initio and DFT parametrized classical
molecular dynamics for predicting and designing 2D H-bond self-assembly
followed by early attempts for predicting photo-induced synthesis and
properties of 2D covalent architectures. Refinement and feed-back is
obtained by means of scanning tunneling microscopy, mass spectrometry and x-ray photo-emission spectroscopy.