Projects from Prof. Dr. Wolf Gero Schmidt
Molekular adsorption on ferroelectrics calculated from first-principles
The physical and chemical properties of ferroelectric surfaces are polarization dependent. For example, water films freeze at different temperatures and the chemical etching properties of surfaces with opposite polarization are strongly different. The ferroelectric domain orientation affects molecular adsorption phenomena. As the dipole orientation ...
Duration: 01/2013 - 12/2020
FOR 1700 - Ground- and excited-state properties of substrate-supported nanowires calculated from first principles
The proposed subproject explores in microscopic detail the intertwinement of structural, vibrational and electronic properties of prototypical metal-induced atomic-scale nanowires formed on semiconductor substrates. In particular we are interested in the thermodynamics of these wires, their spin structure and the time evolution of their structural ...
Duration: 11/2012 - 12/2020
FOR 1700 - Metallic Nanowires II - Metallic nanowires on the atomic scale: Electronic and vibrational coupling in real world systems
The central topic of this Research Unit is the exploration and identification of physical scenarios with one-dimensional properties under explicit consideration of 2D and 3D coupling, their control and their manipulation. It was chosen for obvious reasons: The attractive special properties of ideal one-dimensional (1D) electronic systems such as ...
Duration: 01/2012 - 12/2022
FOR 1405 - Theoretical Modeling of Bioinorganic Copper Complexes
Within this project we explore computationally the ground- and excited-state properties of copper-based biomimetic complexes synthesized in SP3 (bis--oxo and -2:2-peroxo dicopper complexes), SP4 (CuA model complexes) and SP5 (Type Zero model complexes). The calculations are mainly based on density functional theory (DFT). Excited electronic states ...
Duration: 01/2011 - 12/2017
FOR 1405: Dynamics of Electron Transfer Processes within Transition Metal Sites in Biological and Bioinorganic Systems
Structures and reactivities of chemical substances are highly affected by charge distributions. This appraisal holds not only for synthetic systems but for metallobiomolecules as well. Hence, transfer of charge density within these systems should result in structural changes on a molecular as well as on an atomic level and thus is predestinated to ...
Duration: 01/2011 - 12/2017
Synthesis of covalently bonded molecular nano-architectures on surfaces modeled from first-principles
Duration: 01/2011 - 12/2013
SPP 1391 - Ultrafast spatially-inhomogeneous optical nonlinearities of metal nanostructures analyzed by ab-initio based Maxwell-Bloch equations
Duration: 01/2009 - 12/2014
Defect complexes in GaN - Preparation, characterisation and ab-initio modelling
Duration: 01/2008 - 12/2012
Density functional theory calculations of lithium niobate surfaces and interfaces with III-nitrides
Duration: 01/2008 - 12/2012
Substrate-supported atomic-scale In nanowires: Structure, phase transition and spectroscopic properties
Duration: 01/2007 - 12/2010