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AccuCT

Accurate characterization of charge-transfer excited states

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

AccuCT project word cloud

Explore the words cloud of the AccuCT project. It provides you a very rough idea of what is the project "AccuCT" about.

purpose size ct density combination charge perform efficiency functions remediation construct pave performance correcting photosensitizers extensive archetype theory avoiding play conversion fitting favorable physically solar extend strategy excited undesirable computational transfer dft corrected sound photocatalytic family efficient applicability promise description functional functionals biases quantitative attenuating hold energy simulations achieves found global accuracy employs reactions missing difficult enviromental

Project "AccuCT" data sheet

The following table provides information about the project.

Coordinator	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 website: www.ehu.es 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	Spain [ES]
Project website	https://eloyramoscordoba.wordpress.com/
Total cost	239˙191 €
EC max contribution	239˙191 € (100%)
Programme	1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
Code Call	H2020-MSCA-IF-2014
Funding Scheme	MSCA-IF-GF
Starting year	2016
Duration (year-month-day)	from 2016-01-04 to 2019-01-03

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 website: www.ehu.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (LEIOA)	coordinator	239˙191.00
2	THE REGENTS OF THE UNIVERSITY OF CALIFORNIA THE REGENTS OF THE UNIVERSITY OF CALIFORNIA Organization address address: FRANKLIN STREET 1111, 12 FLOOR city: OAKLAND CA postcode: 94607 website: http://www.universityofcalifornia.edu/ contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	US (OAKLAND CA)	partner	0.00

Map

Project objective

Charge transfer (CT) processes play an important role in photosensitizers and photocatalytic reactions that have found great potential in solar energy conversion and enviromental remediation. Density Functional Theory (DFT) is the archetype method to perform all kind of computational simulations due to its favorable combination of efficiency and accuracy. CT processes are among the most difficult challenges for DFT and currently a reliable, efficient and size-extensive method is missing. The goal of this project is developing a new family of long-range corrected density functionals for the quantitative description of CT excited states that also achieves better global performance of other properties. The current approach employs a physically sound strategy based on using density-related properties to construct attenuating functions, avoiding the undesirable biases produced by parameter fitting. By correcting CT description, the new functionals hold the promise to extend its applicability to a wider range of properties and pave the way towards the development of all-purpose functionals.

Publications

List of publications.
year	authors and title	journal	last update
2019	Mauricio RodrÃguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, Miquel SolÃ , Jesus M. Ugalde, Eduard Matito The Coulomb Hole of the Ne Atom published pages: , ISSN: 2191-1363, DOI: 10.1002/open.201800235	ChemistryOpen	2019-09-02
2016	Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito Separation of dynamic and nondynamic correlation published pages: 24015-24023, ISSN: 1463-9076, DOI: 10.1039/c6cp03072f	Physical Chemistry Chemical Physics 18/34	2019-09-02
2017	Eloy Ramos-Cordoba, Eduard Matito Local Descriptors of Dynamic and Nondynamic Correlation published pages: 2705-2711, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00293	Journal of Chemical Theory and Computation 13/6	2019-09-02

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The information about "ACCUCT" are provided by the European Opendata Portal: CORDIS opendata.