BCCMS  /  CMS  /  Forschung

Research and software development projects

Publications

Coordinated priority projects

Quantrans

Quantrans

Quantum transport on the molecular scale (SPP-1243). [more]

Retinal

Retinal

Molecular Mechanisms of Retinal Protein Action: A Combination of Theoretical Approaches. [more]

Inorganic Nanomaterials

Fundamental electronic properties of TiO2

Fundamental electronic properties of TiO2

Applying a synergy of approximate and high-level theoretical methods to improve our basic understanding of the electronic processes in TiO2 underlying many applications. [more]

Surfaces, Interfaces, Layers, and Nanostructures

Surfaces, Interfaces, Layers, and Nanostructures

The understanding of atomic processes at surfaces, interfaces, and in layers is becoming increasingly important in all areas of technology.  Our work on traditional semiconductor materials is now being extended towards nanostructures. [more]

Modulation doping in semiconductor nanostructures

Modulation doping in semiconductor nanostructures

For semiconductor nanostructures, such as nanowires and nanotubes, we are developing a new modulation doping method  to reduce the impurity scattering for future device applications. [more]

Proton Transport in Material for Fuel Cell application

Proton Transport in Material for Fuel Cell application

The project "functionalized nanohybrides for electrochemical application" ( part of DFG Priority Program SPP1181 ) mainly focuses on proton transport in material for fuel cell application. We investigate the development of new inorganic particles functionalized with proton conducting groups. [more...]

Hybrid Interfaces

Reactions on metal-oxide surfaces

Reactions on metal-oxide surfaces

Within the DFG Priority Program 1155 - Molecular Modeling and Simulation in Process Engineering, we investigate the adhesion of of molecules of different adhesive components from the EP system on native  Al2O3 Surfaces. [more...]

Hybrid organic-semiconductor interfaces

Hybrid organic-semiconductor interfaces

We investigate the properties of hybrid semiconductor-biological systems, which are promising building blocks for bioelectronics devices. 

Software development

DFTB+

DFTB+

We develop together with external contributors the DFTB+ code, an implementation of the Density Functional based Tight Binding Method (DFTB) with a lot of useful extensions. The code is freely available for non-commercial purposes. [more...]

Former projects

Information about some former projects of us can be found here.

Publications