BAME is a project in applied mathematics tackling problems in kinetic theory of gases. We will focus on the system of Boltzmann-like equations that describes gas mixtures composed of monatomic and polyatomic gases. Experience has shown that kinetic models accurately describe strong nonequilibrium processes in gas flows. However, most of the mathematical theory is limited to the oversimplified case of a single monatomic gas. Our aim is to contribute in filling this gap between study of more intrigant gases suitable for applications and the current state of the art in mathematical theory of kinetic equations. Objectives are to study regularizing effects of the Boltzmann operator, integrability, smoothness and strict positivity of solutions, with the ultimate goal of encoding large time behavior using entropy methods. The project will bring together the researcher with distinguished expertise in modelling and analysis of polyatomic gases and mixtures at the mesoscopic level and the host with ground-breaking work on entropy methods for macroscopic systems. The two levels of descriptions will be bridged formally through hydrodynamic limits at the secondment, leading to the redesign of entropy production program to the system of interest. The fellowship will enable the researcher to gain new analytical skills and greatly improve transferable skills through the reach training offer at the host University of Graz. Moreover, it will significantly extend her research network and facilitate participation in leading events in the field, leading to the capability to launch her own research group in the future and to enhance the career perspectives in academia.

The researcher will carry out a EURoWEB to examine how the Europeanization of the Western Balkans (WB) manifests at insufficiently researched socio-spatial levels. By introducing an innovative TPSN (Territory, Place, Scale, Network) framework to the Europeanization studies, testing it in a WB region with the “gender lens” and developing a new methodological tool, the project will explore the way the territory, place, scale, and network interact to enable or to inhibit the Europeanization of WB. Starting from the critical and the horizontal conception of Europeanization, the Europeanization of WB will be analysed by focusing on the exchange, transfer, and mutations of EU urban policies, through inter-urban networks (IUN). The researcher will collect qualitative and quantitative data about the participation of urban actors from Zagreb (Croatia), Belgrade (Serbia), Pristina (Kosovo) in the selected European IUN and conduct a social network analysis (SNA) and qualitative network analysis (QNA) to grasp not only the networks impact but also their interplay with other socio-spatial dimensions in which they are embedded. This will allow her to sketch the contours and explain the underlying, invisible and undertheorized, but potent spatialities that underpin the dynamic process of Europeanization of WB. The fellowship will provide a unique opportunity for filling the significant gaps between socio-spatial theorising and Europeanization studies. Capitalizing from the fruitful exchange between researcher expertise in urban sociology and host institution and supervisor’s expertise in Southeastern European studies / Europeanization, the overall aim of the fellowship is to develop a new socio-spatial conception of Europeanization and a new method that can be used in the further Europeanization research, in and out the EU, as well as in the further empirical testing of the TPSN

By this project, the routine calculation of anharmonic vibrational spectra and properties for practically relevant molecular crystals will be enabled via the usage of a quantum-mechanical (QM:QM) embedding approach. All monomers and relevant dimers are treated with a high-level method, while the fully periodic system is considered at a lower level. Highly accurate vibrational spectra can be obtained for small molecular systems with benchmark CCSD(T) utilizing second-order vibrational perturbation theory (VPT2) only with a computational cost prohibitive for routine applications involving larger systems. Therefore, the applicant will create a diverse benchmark set of monomers and molecular dimers covering a wide range of intermolecular interactions and subsequently benchmark the performance of various dispersion-inclusive density functional approximations (DFA) against CCSD(T) for vibrational properties calculated with VPT2, independent Morse oscillators, and the harmonic approximation. Next, the QM:QM embedding approach for molecular crystals will be extended from available gradients to the calculation of harmonic vibrational spectra, which will already enable the usage of hybrid DFAs at a cost comparable to the generalized-gradient approximation. Subsequently, VPT2 calculations for monomers and dimers will be incorporated in the embedding scheme and the accuracy of the so obtained anharmonic vibrational spectra will be assessed for a variety of molecular crystals using promising DFAs identified during the first stage of the project. This methodology will be computationally affordable for practically relevant molecular crystals and is expected to aid peak assignments and interpretation of low-frequency THz spectra—used for instance for the detection of explosives. This approach is also expected to increase the accuracy of calculated thermodynamical stabilities, which is critical for drug development since existing molecular crystal polymorphs are almost degenerate.