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De novo structural elucidation of functional organic powders at natural isotopic abundance

Total Cost €


EC-Contrib. €






 STRUCTURE project word cloud

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

silico    avenues    polarization    couplings    na    landmark    nuclei    diffraction    crystallography    shifts    dynamic    intriguing    complexity    assist    create    novo    crystalline    physico    retrieve    samples    world    hampers    crystals    obtain    opening    fop    elucidation    retrieved    hence    tool    pharmacy    easier    positives    solid    fops    investigation    holds    polymorph    sensitivity    gain    torsional    barrier    resolved    precluding    bonds    revolutionized    materials    modern    behavior    extend    hardly    countless    interatomic    secrets    data    self    situ    functional    images    single    natural    structurally    computational    first    science    experimental    15    chemical    intermolecular    rare    risk    constraints    nuclear    structure    nmr    physical    physically    13    valuable    structures    false    3d    abundance    assembly    time    chemistry    achievements    distances    angles    structural    powders    protocol    ssnmr    inherently    bond    capitalize    constitutes    organic    atomic    spin    isotopic    ex    powder    minimized    generation    sufficient    dimensions    ray    dnp    energy    measured    proficiency    algorithms    grown    de   

Project "STRUCTURE" data sheet

The following table provides information about the project.


Organization address
address: RUE MICHEL ANGE 3
city: PARIS
postcode: 75794

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 France [FR]
 Total cost 1˙499˙632 €
 EC max contribution 1˙499˙632 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-STG
 Funding Scheme ERC-STG
 Starting year 2018
 Duration (year-month-day) from 2018-01-01   to  2022-12-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

Structure holds the key to many of the physical world’s most intriguing secrets. Diffraction from single crystals has revolutionized our knowledge of crystalline matter by providing atomic-scale images of countless samples and leading to landmark achievements in science. However, when crystals of sufficient dimensions cannot be grown, structure can hardly be retrieved using currently available methodologies. This hampers our understanding of the physico-chemical behavior of numerous samples, such as functional organic powders (FOP), hence precluding the design of new materials with tailored properties. Solid-state NMR (SSNMR) has the potential to be the key to access the structure of powders for applications in energy or pharmacy. However, the inherently low sensitivity of NMR constitutes the main barrier to retrieve valuable constraints such as interatomic distances and torsional angles from spin-spin couplings involving rare nuclei (e.g. C-13, N-15) on organic samples at natural isotopic abundance (NA), for which chemical shifts are certainly easier to access but less structurally relevant. The project will capitalize on Dynamic Nuclear Polarization (DNP) to enhance the sensitivity of SSNMR and obtain unique structural constraints on NA FOPs. Specifically: (i) intra and intermolecular distances, torsional/bond angles and H bonds will be measured for the first time via DNP SSNMR; (ii) together with powder X-ray data, these constraints will be integrated within modern computational algorithms to assist the generation of physically meaningful 3D structures with minimized risk of false positives. The protocol will be applied to time-resolved in situ/ex situ investigation of self-assembly to gain control into polymorph production. We will create an integrated experimental/in silico tool that will extend the proficiency of crystallography in de novo structure elucidation of FOPs of increasing complexity, opening new avenues in chemistry and materials science.


year authors and title journal last update
List of publications.
2019 Pierre Thureau, Simone Sturniolo, Miri Zilka, Fabio Ziarelli, Stéphane Viel, Jonathan R. Yates, Giulia Mollica
Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C- 13 C dipolar couplings
published pages: 256-264, ISSN: 0749-1581, DOI: 10.1002/mrc.4848
Magnetic Resonance in Chemistry 57/5 2019-08-29
2018 Paolo Cerreia Vioglio, Giulia Mollica, Marie Juramy, Colan E. Hughes, P. Andrew Williams, Fabio Ziarelli, Stéphane Viel, Pierre Thureau, Kenneth D. M. Harris
Insights into the Crystallization and Structural Evolution of Glycine Dihydrate by In Situ Solid-State NMR Spectroscopy
published pages: 6619-6623, ISSN: 1433-7851, DOI: 10.1002/anie.201801114
Angewandte Chemie International Edition 57/22 2019-08-29
2019 Pierre Thureau, Marie Juramy, Fabio Ziarelli, Stephane Viel, Giulia Mollica
Brute-force solvent suppression for DNP studies of powders at natural isotopic abundance
published pages: 15-19, ISSN: 0926-2040, DOI: 10.1016/j.ssnmr.2019.02.002
Solid State Nuclear Magnetic Resonance 99 2019-08-29
2019 Paolo Cerreia Vioglio, Pierre Thureau, Marie Juramy, Fabio Ziarelli, Stéphane Viel, P. Andrew Williams, Colan E. Hughes, Kenneth D. M. Harris, Giulia Mollica
A Strategy for Probing the Evolution of Crystallization Processes by Low-Temperature Solid-State NMR and Dynamic Nuclear Polarization
published pages: 1505-1510, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.9b00306
The Journal of Physical Chemistry Letters 10/7 2019-08-06

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