Multiphysics Modeling of Molecular Materials

SNIC 2021/3-22


SNIC Large Compute

Principal Investigator:

Hans Ă…gren


Uppsala universitet

Start Date:


End Date:


Primary Classification:

21001: Nano-technology

Secondary Classification:

10407: Theoretical Chemistry

Tertiary Classification:

10602: Biochemistry and Molecular Biology



The research in our project involves, as before, method development, programming and applications, where experimental theoretical collaboration always is at focus. Our computing activities are divided into four main areas: 1) Molecular Properties, Spectroscopy, Structures and Reactivity; 2) Multiscale modelling; 3) Macromolecular Chemistry and Biology; 4) Nano- and Bio-Photonics and Electronics. In collaboration with experimentalist we build up, step by step, know-how and understanding which makes us better suited to tackle complicated systems and processes in biology, chemistry and in the materials science. We aim to interpret modelling results in terms of chemical structure, properties and dynamics, where we deal with real problems by using models that join the accuracy of quantum mechanics and the applicability of classical physics. Our portfolio of modelling tools to do this is large, our computational resources have increased immensely, and so our knowledge, leading to a situation in our research field which is more promising and inspiring than ever before. Our group is involved in computer science, making our codes perform optimally on modern computer architectures as provided by SNIC. The present application comprises the following scientific challenges: Design and fabrication of highly-luminance blue light-emitting diodes based on novel emissive materials Design of luminescent organic radical materials for OLED and sensor applications Properties of low-dimensional metal organic frameworks for quantum computing and energy related applications Two-dimensional materials for tailored opto-electronic applications Enhanced catalysts for efficient CO2 conversion to value added products and NH3 production Development of positron emission tomography tracers for brain taupathies Computational Nanoplasmonics Structural Biology through X-ray spectroscopy at ambient conditions