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Training network for COmputational Spectroscopy In Natural sciences and Engineering

Periodic Reporting for period 2 - COSINE (Training network for COmputational Spectroscopy In Natural sciences and Engineering)

Reporting period: 2020-01-01 to 2021-12-31

The goal of COSINE is to devise novel theoretical and computational tools for the accurate simulation of spectroscopic experiments on the computer. To this end a complementary series of methods are to be developed, necessarily also accounting for the effects of external environments. The research within COSINE is a quintessential prerequisite for genuine progress in the field of computational spectroscopy on molecules relevant in nature and/or engineering, and in particular for rationally designing new photo-active materials.
Oriented by this research, COSINE trains and educates the next generation of computational chemists in most modern state-of-the-art high performance computing techniques for these purposes. The complementary expertise of all participating scientists/institutions are exploited and assure the feasibility and success of the proposed training.
All research projects conducted within COSINE are setup interdisciplinary and internationally. Each project is advised by two advisors, one main advisor at the node where the corresponding early stage researcher (ESR) is employed and a co-advisor from a different node with complementary expertise and if possible from another country. The ESRs will therefore spend some substantial time also at the node of the co-advisor strengthening collaboration within the network.

In COSINE, we aim at bridging the gap between the demand for theoretical support and the missing computational technology by developing reliable and efficient tools for the simulation of advanced molecular spectroscopy and complex photochemistry.
The educative objective of COSINE is to contribute with cutting-edge research on computational chemistry and spectroscopy to address some of the most pressing questions in this field by means of an ambitious interactive educational network providing its ESRs with the transferable skills necessary for thriving careers in this burgeoning area that underpins innovative technological development across a range of diverse disciplines. Two key educational aims of the program are thus to train the ESRs to perform research at the international top and to be prepared for highly successful careers either in academia or in industry. This will result in ESRs well prepared for the future demands on the European market.
Within WP1 an accurate quantum mechanical description of the molecular system is provided that takes center stage in computational spectroscopy. Therefore quantum chemical methods are being developed, whose corresponding computer programs are “black-box” toolboxes for non-specialists. The first and foremost priority of WP1 is the development of efficient and accurate techniques for the simulation of advanced spectroscopies. Within the first year all deliverables and milestones have been achieved.

In WP2 novel methods for the description of molecular environments augmenting the theoretical methods outlined in WP1 are being developed and implemented. For that purpose, the molecular system is considered as a quantum mechanically embedded subsystem into an environment, which can, for example, be a solvent, surface or protein. This allows to save computational efforts by applying accurate QC methods developed in WP1 for the molecular probe and less accurate QC or MM ones for the environment. By using such multi-scale methods, we are able not only to describe the spectroscopic probe accurately but also to include environmental and dynamical effects. Within the first year all deliverables and milestones have been achieved and all projects are on track.

In WP3, the methods of WP1 and WP2 are directed towards reliable and efficient computational methodologies and protocols for modelling advanced spectroscopies. High-quality X-ray spectroscopies like Near-Edge X-ray Absorption Fine Structure (NEXAFS) and Auger spectroscopy for ground and excited electronic states, and non-linear X-ray spectroscopies are becoming increasingly popular. For their meaningful interpretation, accurate computational approaches are critically important. In WP3 all deliverables and milestones have been achieved within the first two years and all projects are on track.

Although the methods developed in WP1-WP3 are generally applicable in all fields of science and technology in which light interacts with molecules, it is the aim of WP4 to demonstrate their capabilities and new prospects by performing selected flagship applications. All applications chosen have significant impact in the corresponding experimental fields and industry. All projects in WP4 are still in an early stage, since the development of the methods required to perform the flagship applications need first to be completed. All deliverables are on track, and during the first two years no milestones were associated with WP4.

All teaching and learning activities have been performed as outlined in the description of the action. The corresponding deliverables have been submitted.

During the first two years of COSINE, we have focused on fostering collaborations and teaching our ESRs to successfully conduct their research projects. In the second half of COSINE, dissemination will become more and more important since important research results can be expected then, which should be communicated to a broader public. So far, all deliverables and milestones connected with WP6 have been reached and all remaining ones are on track.

UHEI is the coordinating node, and thus facilitates, coordinates and ensures the execution of the project in close and positive cooperation between the project partners to achieve the timely project goals, outputs, milestones and deliverables. The COSINE Administrator, Brigitte Schierloh, is responsible for a smooth coordination of the project in financial, administrative and technical terms. Furthermore, Mrs. Schierloh ensures the operation of the project and timely delivery of its results to be effective together with a fair decision procedure via a transparent management structure. The frequent communication among the beneficiaries is on a weekly basis including phone calls, e-mail communications and video conferences.
For the scientific advisory board, Prof. Christel Marian, University of Düsseldorf (Germany), Prof. Anna I. Krylov, University of Southern California (USA), and Prof. Antonio Rizzo, Consiglio Nazionale delle Ricerche (CNR Pisa, Italy), have been nominated and accepted to actively take part in COSINE. They serve as Thesis Advisory Committee members, and help making strategic decisions in the development of the individual ESRs.
To allow seamless communication, an email list for all fellows has been set up. The consortium set up a webinar which is held on a biweekly basis.
Only with the provision of efficient, yet accurate, computer programs for the simulation of photochemistry and advanced spectroscopy, a fundamental understanding of light-triggered processes in all fields of molecular
science, i.e. material science, organic opto-electronics, biochemistry, photo-biology, and photo-medicine, can be reached, which forms the basis for new developments and true ground-breaking technological advances in the
European society.
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