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COSINE SIGNED

Training network for COmputational Spectroscopy In Natural sciences and Engineering

Total Cost €

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EC-Contrib. €

0

Partnership

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 COSINE 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.

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Project "COSINE" data sheet

The following table provides information about the project.

Coordinator
RUPRECHT-KARLS-UNIVERSITAET HEIDELBERG 

Organization address
address: SEMINARSTRASSE 2
city: HEIDELBERG
postcode: 69117
website: www.uni-heidelberg.de

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 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

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    RUPRECHT-KARLS-UNIVERSITAET HEIDELBERG DE (HEIDELBERG) coordinator 498˙432.00
2    DANMARKS TEKNISKE UNIVERSITET DK (KGS LYNGBY) participant 580˙163.00
3    NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU NO (TRONDHEIM) participant 572˙550.00
4    KUNGLIGA TEKNISKA HOEGSKOLAN SE (STOCKHOLM) participant 527˙318.00
5    SCUOLA NORMALE SUPERIORE IT (PISA) participant 516˙122.00
6    LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN DE (MUENCHEN) participant 498˙432.00
7    SYDDANSK UNIVERSITET DK (ODENSE M) participant 290˙081.00
8    ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS FR (PARIS CEDEX 05) participant 262˙875.00
9    ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS FR (PARIS) participant 0.00
10    BioTools, Inc. US (Jupiter) partner 0.00
11    DELL S.P.A. IT (Milan) partner 0.00
12    Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste IT (Trieste) partner 0.00
13    Electromagnetic Geoservices ASA NO (Trondheim) partner 0.00
14    ELETTRA - SINCROTRONE TRIESTE SCPA IT (BASOVIZZA TRIESTE) partner 0.00
15    EXACT LAB SRL IT (TRIESTE) partner 0.00
16    NVIDIA GmbH DE (Wuerselen) partner 0.00
17    PDC Center for High-Performance Computing , KTH SE (Stockholm) partner 0.00

Map

 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
List of publications.
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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The information about "COSINE" are provided by the European Opendata Portal: CORDIS opendata.

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