Projects
Conceptual Density Function Theory: Towards a General Treatment of Chemical Reactivity and Design of Molecules with Optimal Reactivity Properties. Vrije Universiteit Brussel
Reactivity of primary and secondary cementitious resources in blended cements KU Leuven
Considering volume and impact, cement and concrete are among the most successful inventions ever made. The downside of this success is that the cement industry today accounts for about 8% of all CO2 emissions. Local, sustainable solutions are highly needed to sustain the decarbonization of cement production and mitigate climate change. This PhD project aims to assess and understand the reactivity as supplementary cementitious material of ...
QM/MM studies of reactivity and dynamics in enzymes and fluorescent proteins KU Leuven
The main objective of the project is to understand the molecular basis of photoswitching in fluorescent proteins, a phenomenon where spectral properties of fluorescent proteins change upon irradiation with light. Photoswitchable proteins can serve as the basis for the development of advanced microscopic techniques. To achieve this, hybrid QM/MM molecular dynamics simulations will be employed, enabling the atomistic details of the ...
SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches Vrije Universiteit Brussel
Anti-UH-RA antibody reactivity for prediction of response to first-line therapy in rheumatoid arthritis: validation in the independent CAP48 cohort. Hasselt University
External Pressure in Conceptual Density Functional Theory: Molecular Reactivity and Electronic Structure via the Extreme Pressure Polarizable Continuum Model. Vrije Universiteit Brussel
of substances has been the subject of long-standing interest in
chemistry, scrutinizing molecular behavior at extreme pressures has
spiked in recent years. A scientific knowledge gap, however, is still
present on how and why chemistry at the molecular level under high
pressure is different from that at ambient conditions. The global aim
...
The bidirectional relation between threat (un)controllability and stress reactivity. KU Leuven
The high prevalence of anxiety disorders remains a mental health concern worldwide. Thus, there has been substantial progress in investigating mechanisms contributing to the development, maintenance and treatment of anxiety disorders. Specifically, the discoveries from the ‘learning/conditioning’ approach provided new insights into understanding anxiety disorders. Within this perspective, three processes have been identified as essential ...
Understanding therapeutic efficacy of calorie restriction in Alzheimer's disease: dynamic rsfMRI and vascular reactivity as biomarkers in an AD rat model University of Antwerp
Chemical reactivity and excitation at low temperature with quantum statistical approaches KU Leuven
Complex molecular species are present in various astronomical environments, from the interstellar medium to protoplanetary disks and comets, and in-depth models have been developed to understand chemistry in these environments. A major bottleneck arises from the lack of data for reactive and inelastic collisions involving the various molecules present in space. In order to improve our understanding of astronomical environments as well as to ...