The Programmable Molecular Switching and Electronic Properties group investigates how molecular-scale changes can be translated into collective structural, mechanical, transport, and electronic behavior. Using quantum-chemical, atomistic, and multiscale simulations, we study molecular switches in polymers, self-assembled systems, interfaces, and surface-bound architectures. Our research follows the pathway from molecular switching and reconfiguration to collective response, electronic-property modulation, information transfer, and molecular programming. We aim to uncover the physical mechanisms by which local conformational or electronic changes propagate across scales and can be used to control organization, transport, mechanical response, and electronic function. Our long-term goal is to establish molecular switching as a design principle for programmable functional materials.

• Dresden Center for Computational Materials Science (DCMS), TUD  

• Prof. Dr. Svetlana Santer, University of Potsdam  

• Dr. Anton Kiriy, IPF Dresden

• Dr. Moufdi Hadjab, Mohamed Boudiaf University of M'Sila, Algeria

1. J.-K. Li, M.-Y. Shao, Z.-Y. Yang, O. Guskova
   The merging mechanisms of poly(3-hexylthiophene) domains revealed through scanning tunneling microscopy and molecular dynamics simulations
   Polymer 191 (2020) 122266  
2. V. Savchenko, M. Koch, A. S. Pavlov, M. Saphiannikova, O. Guskova
   Stacks of Azobenzene Stars: Self-Assembly Scenario and Stabilising Forces Quantified in Computer Modelling
   Molecules 24(23) (2019) 4387  
3. M. Koch, M. Saphiannikova, O. Guskova
   Do Columns of Azobenzene Stars Disassemble under Light Illumination?
   Langmuir 35(45) (2019) 14659-14669  
4. D. Raychev, R. D. Méndez-López, A. Kiriy, G. Seifert, J.-U. Sommer, O. Guskova
   Copolymers of Diketopyrrolopyrrole and Benzothiadiazole: Design and Function from Simulations with Experimental Support
   Macromolecules 52(3) (2019) 904-914  

Funding

• DFG, Project GU1510/5-1