COSINE SIGNED
Training network for COmputational Spectroscopy In Natural sciences and Engineering
Total Cost €
0EC-Contrib. €
0Partnership
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0COSINE project word cloud
Explore the words cloud of the COSINE project. It provides you a very rough idea of what is the project "COSINE" about.
Project "COSINE" data sheet
The following table provides information about the project.
| Coordinator |
RUPRECHT-KARLS-UNIVERSITAET HEIDELBERG
Organization address contact info |
| Coordinator Country | Germany [DE] |
| Total cost | 3˙745˙978 € |
| EC max contribution | 3˙745˙978 € (100%) |
| Programme |
1. H2020-EU.1.3.1. (Fostering new skills by means of excellent initial training of researchers) |
| Code Call | H2020-MSCA-ITN-2017 |
| Funding Scheme | MSCA-ITN-ETN |
| Starting year | 2018 |
| Duration (year-month-day) | from 2018-01-01 to 2021-12-31 |
Partnership
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Project objective
During the last two decades, ab-initio Quantum Chemistry has become an important scientific pillar in chemical research. For electronic ground states, well established theoretical research tools exist, that can be applied by scientists in order to guide experimental interpretation and synthesis design. For optical properties and excited electronic states, dominated by electron correlation, computational tools are lagging behind and are currently missing the accuracy needed in order to have predictive power. However, such tools are urgently required for the fundamental understanding of natural photo-initiated processes as well as organic optical devices. The COSINE ETN will, on one hand, devise novel theoretical tools and computational codes rooted in Electronic Structure Theory for the investigation of organic photochemistry with the aim of enabling accurate simulation of spectroscopic experiments on the computer. To this end a complementary series of tools, rooted in Coupled Cluster, Algebraic Diagrammatic Construction, Density Functional Theory, as well as selected multi-reference methods, will be developed, also accounting for the effects of external environments. On the other hand, COSINE will train the next generation of computational chemists in the most modern state-of-the-art high performance computing techniques for these purposes. The complementary expertise of all participating scientists/institutions, covering all fields required, from Molecular Mechanics to Response Theory, single- and multi-reference methods as well as time-dependent Schrödinger equation, will be exploited and will assure the feasibility and the success of the proposed training. The research which is proposed 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.
Publications
| year | authors and title | journal | last update |
|---|---|---|---|
| 2019 |
Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors published pages: 6647-6659, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.9b00859 |
Journal of Chemical Theory and Computation 15/12 | 2020-04-24 |
| 2020 |
Tuo Li, Xue Ma, Daniil Fedotov, Louise Kjaerulff, Karla Frydenvang, Sonia Coriani, Paul Robert Hansen, Kenneth T. Kongstad, Dan Staerk Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography published pages: 1706, ISSN: 1420-3049, DOI: 10.3390/molecules25071706 |
Molecules 25/7 | 2020-04-24 |
| 2020 |
Marta L. Vidal, Anna I. Krylov, Sonia Coriani Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states published pages: , ISSN: 1463-9076, DOI: 10.1039/c9cp03695d |
Physical Chemistry Chemical Physics | 2020-02-13 |
| 2019 |
Bruno Nunes Cabral Tenorio, Torsha Moitra, Marco Antonio Chaer Nascimento, Alexandre Braga Rocha, Sonia Coriani Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples published pages: 224104, ISSN: 0021-9606, DOI: 10.1063/1.5096777 |
The Journal of Chemical Physics 150/22 | 2020-02-05 |
| 2019 |
Rolf H. Myhre, Sonia Coriani, Henrik Koch X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory published pages: 9701-9711, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.9b06590 |
The Journal of Physical Chemistry A 123/45 | 2020-02-05 |
| 2018 |
Dalibor Hršak, Morten Steen Nørby, Sonia Coriani, Jacob Kongsted One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions published pages: 2145-2154, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00155 |
Journal of Chemical Theory and Computation 14/4 | 2019-07-05 |
| 2018 |
Patrick Norman, Andreas Dreuw Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules published pages: 7208-7248, ISSN: 0009-2665, DOI: 10.1021/acs.chemrev.8b00156 |
Chemical Reviews 118/15 | 2019-07-05 |
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