STRIGES SIGNED
Escaping from the Franck-Condon region : a theoretical approach to describe molecular STructural ReorganIzation for reversible EnerGy and information storage at the Excited State
Total Cost €
0EC-Contrib. €
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Project "STRIGES" data sheet
The following table provides information about the project.
| Coordinator |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
Organization address contact info |
| Coordinator Country | France [FR] |
| Project website | http://www.quanthic.fr/striges |
| Total cost | 1˙202˙500 € |
| EC max contribution | 1˙202˙500 € (100%) |
| Programme |
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC)) |
| Code Call | ERC-2014-CoG |
| Funding Scheme | ERC-COG |
| Starting year | 2015 |
| Duration (year-month-day) | from 2015-11-01 to 2020-10-31 |
Partnership
Take a look of project's partnership.
| # | ||||
|---|---|---|---|---|
| 1 | CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS | FR (PARIS) | coordinator | 1˙202˙500.00 |
Map
Project objective
STRIGES is a theoretical project aimed at developing new computational approaches and descriptors essentially rooted on Density Functional Theory enabling to design new single molecule architectures able to undergo to significant light induced electronic and structural reorganization. In this respect the present project concerns beside fundamental goals, such as the development of new theoretical approaches for the description of photochemical and photophysical processes in molecular systems, the description and prediction of photoinduced phenomena which is indeed of fundamental importance also in many research fields of technological relevance, ranging from artificial photosynthesis to molecular electronics. To this end, we will develop, implement and apply suitable theoretical tools enabling the accurate description of potential energy surfaces of the lowest lying excited states not exclusively within the Franck-Condon region. From the application point of view, the end point of this project is the in-silico design and optimization of two new classes of photomolecular devices.
Publications
| year | authors and title | journal | last update |
|---|---|---|---|
| 2017 |
Liam Wilbraham, Pragya Verma, Donald G. Truhlar, Laura Gagliardi, Ilaria Ciofini Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost published pages: 2026-2030, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b00570 |
The Journal of Physical Chemistry Letters 8/9 | 2019-06-06 |
| 2018 |
Liam Wilbraham, Marine Louis, Domenico Alberga, Arnaud Brosseau, Régis Guillot, Fuyuki Ito, Frédéric Labat, Rémi Métivier, Clémence Allain, Ilaria Ciofini Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals published pages: 1800817, ISSN: 0935-9648, DOI: 10.1002/adma.201800817 |
Advanced Materials 30/28 | 2019-06-06 |
| 2016 |
Marika Savarese, Éric Brémond, Carlo Adamo, Nadia Rega, Ilaria Ciofini Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules published pages: 1530-1538, ISSN: 1439-4235, DOI: 10.1002/cphc.201500908 |
ChemPhysChem 17/10 | 2019-06-06 |
| 2017 |
S. Zerdane, L. Wilbraham, M. Cammarata, O. Iasco, E. Rivière, M.-L. Boillot, I. Ciofini, E. Collet Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping published pages: , ISSN: 2041-6520, DOI: 10.1039/C6SC05624E |
Chem. Sci. | 2019-06-06 |
| 2018 |
Liam Wilbraham, Carlo Adamo, Ilaria Ciofini Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes published pages: 41103, ISSN: 0021-9606, DOI: 10.1063/1.5019641 |
The Journal of Chemical Physics 148/4 | 2019-06-06 |
| 2016 |
Liam Wilbraham, Carlo Adamo, Frédéric Labat, Ilaria Ciofini Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure published pages: 3316-3324, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00263 |
Journal of Chemical Theory and Computation 12/7 | 2019-06-06 |
| 2018 |
Thanh-Tuân Bui, Maria Ulfa, Federica Maschietto, Alistar Ottochian, Mai-Phuong Nghiêm, Ilaria Ciofini, Fabrice Goubard, Thierry Pauporté Design of dendritic core carbazole-based hole transporting materials for efficient and stable hybrid perovskite solar cells published pages: 22-30, ISSN: 1566-1199, DOI: 10.1016/j.orgel.2018.05.024 |
Organic Electronics 60 | 2019-06-06 |
| 2016 |
Eric Brémond, Ilaria Ciofini, Juan Carlos Sancho-GarcÃa, Carlo Adamo Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists published pages: 1503-1513, ISSN: 0001-4842, DOI: 10.1021/acs.accounts.6b00232 |
Accounts of Chemical Research 49/8 | 2019-06-06 |
| 2018 |
Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini How are the charge transfer descriptors affected by the quality of the underpinning electronic density? published pages: 735-742, ISSN: 0192-8651, DOI: 10.1002/jcc.25144 |
Journal of Computational Chemistry 39/12 | 2019-06-06 |
| 2018 |
Takafumi Shiraogawa, G. Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study published pages: , ISSN: 0192-8651, DOI: 10.1002/jcc.25553 |
Journal of Computational Chemistry | 2019-06-06 |
| 2017 |
Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study published pages: 1084-1092, ISSN: 0192-8651, DOI: 10.1002/jcc.24780 |
Journal of Computational Chemistry 38/14 | 2019-06-06 |
| 2018 |
Antonio Santoro, Fabien Tuyèras, Grégory Dupeyre, Philippe P. Lainé, Ilaria Ciofini, Francesco Nastasi, Fausto Puntoriero, Sebastiano Campagna Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical properties published pages: 619-636, ISSN: 0143-7208, DOI: 10.1016/j.dyepig.2018.07.027 |
Dyes and Pigments 159 | 2019-06-06 |
| 2018 |
Federica Maschietto, Juan Sanz GarcÃa, Marco Campetella, Ilaria Ciofini Using density based indexes to characterize excited states evolution published pages: , ISSN: 0192-8651, DOI: 10.1002/jcc.25750 |
Journal of Computational Chemistry | 2019-04-18 |
| 2019 |
Marco Campetella, Anna Perfetto, Ilaria Ciofini Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index published pages: 81-86, ISSN: 0009-2614, DOI: 10.1016/j.cplett.2018.10.060 |
Chemical Physics Letters 714 | 2019-04-18 |
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