Donostia International Physics Center (DIPC)
This fellowship must be completed not later than June 2024
Donostia International Physics Center ) is a research center located in Donostia – San Sebastián (Spain). The mission of DIPC is to perform and catalyze cutting-edge research in physics and related disciplines, as well as to convey scientific culture to society. DIPC was conceived and planned based on the idea that an advanced society needs advanced scientific research.
Research proposals
1-Title: Electronic structure in optoelectronics (Dr David Casanova) Description: The characterization of electronic states is crucial for the deep understanding and rationalization of molecular photophysics. While electronic structure methods are currently able to disentangle the ground state properties of molecular materials, the computation and characterization of electronic excitations involved in photophysical process is much complicated and computationally costly. The present project aims to explore and apply new methods to obtain and analyze electronic excited state wave functions and their characteristics linked to interesting photophysical and optoelectronic properties for the absorption, usage and conversion of visible light. More information: https://molecular-electronic-structure-group.github.io
2- Computational high-pressure organic chemistry, nanothread chemistry and physics, and diradicals and carbenes (Dr Bo Chen)
Description: The research in the Chen group focuses on applying creative computational chemistry methods/models to interdisciplinary research at the interface of organic chemistry, materials science, and high-pressure science. We strive to understand structures (molecular and extended) and reaction mechanisms using a variety of computational tools. The knowledge obtained is used to rationally design useful molecules/materials and propose realistic synthetic routes, including those in untypical, new environments.Current research topics in the group include computational high-pressure organic chemistry, nanothread chemistry and physics, and diradicals and carbenes.
3-Understanding the interaction of thermal and hyperthermal atoms and molecules with surfaces and nanostructures is one of the forefronts of modern surface science.
Elementary processes arising in gas/solid interfaces are ever-present in our daily life as well as in many industrial applications. We are mainly interested in the theoretical description of these processes. We use first-principles electronic structure calculations to describe the details of the interaction between gas-phase atoms and molecules and the surface. We then simulate the dynamical evolution of the system through different computational methods. This project will be developed within the Transborder Joint Laboratory QuantumChemPhys(http://www.quantumchemphys.org/), which is an international initiative that includes research groups from Donostia – San Sebastián and Bordeaux.