ERC FUNDED PROJECTS

It is a long held dream of chemical physicists to study (and to control!) the interactions between individual molecules in completely specified collisions. This project brings this goal within reach. I will develop novel methods to study collisions between individual molecules at temperatures between 10 mK and 10 K, and to manipulate their interaction using electric and magnetic fields. Under these cold conditions, the collisions are dominated by quantum effects such as interference and tunneling. Scattering resonances occur that respond sensitively to external electric or magnetic fields, yielding the thrilling perspective to provide “control knobs” to steer the outcome of a collision. Building on my unique experience with state-of-the-art molecular beam deceleration methods, I will study scattering resonances for chemically relevant systems involving molecules such as OH, NO, NH3 and H2CO in crossed beam experiments. Using external electric or magnetic fields, we will tune the positions and widths of resonances, such that collision rates can be changed by orders of magnitude. This type of “collision engineering” will be used to induce and study hitherto unexplored quantum phenomena, such as the merging of individual resonances, and resonant energy transfer in bimolecular collisions. Measurements of exotic collision phenomena under yet unexplored conditions as proposed here provide excellent tests for quantum theories of molecular interactions, and pave the way towards the engineering of novel quantum structures, or the collective properties of interacting molecular systems. The proposed research program will transform this field from merely “probing nature” with the highest possible detail to “manipulating nature” with the highest possible level of control. It will open up a new and intellectually rich research field in chemical physics and physical chemistry, and will be a major breakthrough in the emerging research field of cold molecules.

2 000 000 €

Start date: 2019-03-01, End date: 2024-02-29

Wage inequality in industrialised countries has increased sharply over the past decades, and much of this increase has occurred between rather than within firms. Furthermore, substantial inequality between men and women persists in all industrialised countries, and a large part of the gender gaps observed today is attributable to the arrival of children. In this proposal, we put firms at the centre of the analysis and ask the following questions: First, which market forces can (partly) explain the increasing wage inequality between firms? Second, how do government policies alter the wage structure? And third, how do firm policies and the firm environment impact on gender inequality? All projects draw on four decades of German social security records comprising the near universe of workers and establishments, which we augment with survey and administrative data on firms. In Project A, we investigate how two important market forces, increased product market competition and routine-biased technological change, contributed to the increasing wage inequality between firms, by changing which firms operate in the market (selection) and how employment is distributed across low and high productivity firms (reallocation), and by differentially affecting wage growth across firm types (differential wage growth). In Project B, we study how two prominent government policies, the introduction of a minimum wage and changes in business tax rates, affect wage dispersion between firms through selection, reallocation and differential growth effects. In Project C, we first analyse whether firm provided family-friendly policies, most notably flexible working times and child care facilities, can be effective at reducing gender inequality. We then investigate how the firm environment, specifically the presence of co-workers who are likely to have a working mother and hold more egalitarian gender attitudes, shapes mothers’ return-to-work decisions and earnings trajectories after childbirth.

1 491 803 €

Start date: 2019-06-01, End date: 2024-05-31

Supercomputers are strategically crucial for facilitating advances in science and technology: in climate change research, accelerated genome sequencing towards cancer treatments, cutting edge physics, devising engineering innovative solutions, and many other compute intensive problems. However, the future of super-computing depends on our ability to cope with the ever increasing rate of faults (bit flips and component failure), resulting from the steadily increasing machine size and decreasing operating voltage. Indeed, hardware trends predict at least two faults per minute for next generation (exascale) supercomputers. The challenge of ascertaining fault tolerance for high-performance computing is not new, and has been the focus of extensive research for over two decades. However, most solutions are either (i) general purpose, requiring little to no algorithmic effort, but severely degrading performance (e.g., checkpoint-restart), or (ii) tailored to specific applications and very efficient, but requiring high expertise and significantly increasing programmers' workload. We seek the best of both worlds: high performance and general purpose fault resilience. Efficient general purpose solutions (e.g., via error correcting codes) have revolutionized memory and communication devices over two decades ago, enabling programmers to effectively disregard the very likely memory and communication errors. The time has come for a similar paradigm shift in the computing regimen. I argue that exciting recent advances in error correcting codes, and in short probabilistically checkable proofs, make this goal feasible. Success along these lines will eliminate the bottleneck of required fault-tolerance expertise, and open exascale computing to all algorithm designers and programmers, for the benefit of the scientific, engineering, and industrial communities.

1 824 467 €

Start date: 2019-06-01, End date: 2024-05-31

Recently, there has been a paradigmatic shift in experimental molecular spectroscopy, with new methods focusing on the study of molecules embedded within complex supramolecular/nanostructured aggregates. In the past, molecular spectroscopy has benefitted from the synergistic developments of accurate and cost-effective computational protocols for the simulation of a wide variety of spectroscopies. These methods, however, have been limited to isolated molecules or systems in solution, therefore are inadequate to describe the spectroscopy of complex nanostructured systems. The aim of GEMS is to bridge this gap, and to provide a coherent theoretical description and cost-effective computational tools for the simulation of spectra of molecules interacting with metal nano-particles, metal nanoaggregates and graphene sheets. To this end, I will develop a novel frequency-dependent multilayer Quantum Mechanical (QM)/Molecular Mechanics (MM) embedding approach, general enough to be extendable to spectroscopic signals by using the machinery of quantum chemistry and able to treat any kind of plasmonic external environment by resorting to the same theoretical framework, but introducing its specificities through an accurate modelling and parametrization of the classical portion. The model will be interfaced with widely used computational chemistry software packages, so to maximize its use by the scientific community, and especially by non-specialists. As pilot applications, GEMS will study the Surface-Enhanced Raman (SERS) spectra of systems that have found applications in the biosensor field, SERS of organic molecules in subnanometre junctions, enhanced infrared (IR) spectra of oligopeptides adsorbed on graphene, Graphene Enhanced Raman Scattering (GERS) of organic dyes, and the transmission of stereochemical response from a chiral analyte to an achiral molecule in the vicinity of a plasmon resonance of an achiral metallic nanostructure, as measured by Raman Optical Activity-ROA

1 609 500 €

Start date: 2019-06-01, End date: 2024-05-31