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Opendata, web and dolomites

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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Views

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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.

interpretation exploited missing electron algebraic simulation single mechanics organic codes scientists computing experimental electronic prerequisite photochemistry accounting ab correlation functional predictive dinger chemistry fundamental training train initio density during cluster active investigation materials last natural nature ouml accurate chemical computer devise genuine cosine participating scientific exist feasibility designing molecules purposes performance dependent computational time environments rationally spectroscopic generation pillar accuracy equation expertise ground experiments complementary photo etn power dominated techniques assure lagging decades optical chemists progress series urgently guide reference theory quantum coupled tools theoretical engineering spectroscopy quintessential external molecular diagrammatic modern structure synthesis schr construction rooted initiated excited

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 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.	DE (HEIDELBERG)	coordinator	498˙432.00
2	DANMARKS TEKNISKE UNIVERSITET DANMARKS TEKNISKE UNIVERSITET Organization address address: ANKER ENGELUNDSVEJ 1 BYGNING 101 A city: KGS LYNGBY postcode: 2800 website: www.dtu.dk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DK (KGS LYNGBY)	participant	580˙163.00
3	NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU Organization address address: HOGSKOLERINGEN 1 city: TRONDHEIM postcode: 7491 website: www.ntnu.no contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NO (TRONDHEIM)	participant	572˙550.00
4	KUNGLIGA TEKNISKA HOEGSKOLAN KUNGLIGA TEKNISKA HOEGSKOLAN Organization address address: BRINELLVAGEN 8 city: STOCKHOLM postcode: 100 44 website: www.kth.se contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	SE (STOCKHOLM)	participant	527˙318.00
5	SCUOLA NORMALE SUPERIORE SCUOLA NORMALE SUPERIORE Organization address address: PIAZZA DEI CAVALIERI 7 city: PISA postcode: 56126 website: www.sns.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (PISA)	participant	516˙122.00
6	LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN Organization address address: GESCHWISTER SCHOLL PLATZ 1 city: MUENCHEN postcode: 80539 website: www.uni-muenchen.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (MUENCHEN)	participant	498˙432.00
7	SYDDANSK UNIVERSITET SYDDANSK UNIVERSITET Organization address address: CAMPUSVEJ 55 city: ODENSE M postcode: 5230 website: www.sdu.dk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DK (ODENSE M)	participant	290˙081.00
8	ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS Organization address address: 11 RUE PIERRE ET MARIE CURIE city: PARIS CEDEX 05 postcode: 75231 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS CEDEX 05)	participant	262˙875.00
9	ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS Organization address address: RUE PIERRE ET MARIE CURIE 11 city: PARIS postcode: 75005 website: www.enscp.fr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS)	participant	0.00
10	BioTools, Inc. BioTools, Inc. Organization address address: 17546 Bee Line Highway city: Jupiter postcode: 33458 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	US (Jupiter)	partner	0.00
11	DELL S.P.A. DELL S.P.A. Organization address address: n.a. city: Milan postcode: n.a. website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (Milan)	partner	0.00
12	Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste Organization address address: n.a. city: Trieste postcode: n.a. website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (Trieste)	partner	0.00
13	Electromagnetic Geoservices ASA Electromagnetic Geoservices ASA Organization address address: Stiklestadveien 1 city: Trondheim postcode: 7440 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NO (Trondheim)	partner	0.00
14	ELETTRA - SINCROTRONE TRIESTE SCPA ELETTRA - SINCROTRONE TRIESTE SCPA Organization address address: SS 14 KM 163.5 city: BASOVIZZA TRIESTE postcode: 34149 website: www.elettra.trieste.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (BASOVIZZA TRIESTE)	partner	0.00
15	EXACT LAB SRL EXACT LAB SRL Organization address address: VIA BEIRUT 2-4 city: TRIESTE postcode: 34151 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (TRIESTE)	partner	0.00
16	NVIDIA GmbH NVIDIA GmbH Organization address address: Adenauer Strasse 20 A4 city: Wuerselen postcode: 52146 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (Wuerselen)	partner	0.00
17	PDC Center for High-Performance Computing , KTH PDC Center for High-Performance Computing , KTH Organization address address: n.a. city: Stockholm postcode: n.a. website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	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

List of publications.
year	authors and title	journal	last update
2019	Laurens D. M. Peters, JÃ¶rg 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 HrÅ¡ak, Morten Steen NÃ¸rby, 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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