Rational and data-driven computational research on modern molecular materials
Title: Rational and data-driven computational research on modern molecular materials
DNr: SNIC 2022/6-349
Project Type: SNIC Medium Storage
Principal Investigator: Hans Ågren <hagren@kth.se>
Affiliation: Uppsala universitet
Duration: 2023-01-01 – 2024-01-01
Classification: 10407 10203 10602
Homepage: https://www.katalog.uu.se/empinfo/?id=N18-41


The research in this 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 and methods development; 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 life and materials sciences. 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 wide, our computational resources have increased immensely, and so our knowledge, leading to a situation in our research fields which is more promising and inspiring than ever before. Our groups are also involved in computer science, making our codes perform optimally on modern computer architectures as provided by SNIC and with wide ramifications with respect to e-Science projects, both nationally and internationally. We have generated a considerable breakthrough in multiscale modelling and presented new models within photophysics, nanoparticle technology, low-dimensional materials and biomedical markers for diseases. New and unprecedented results have been introduced in these areas with considerable academic as well as societal value.