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Single Molecule Junctions With Non-Conventional Architectures, Crafted In Silico

Total Cost €


EC-Contrib. €






 SMJCY project word cloud

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

interfering    multitude    ceteris    molecular    skeleton    electronic    possess    edge    architectures    characterise    experiments    shortcomings    single    intricate    yield    powerful    trapping    descriptors    molecule    peculiar    manufacture    illustrated    efficiency    organic    coupling    lateral    physical    structures    conjugated    paribus    strain    function    space    performance    computational    tool    conventional    inherent    chemical    polycyclic    deduce    transfer    guidance    chosen    unimolecular    transport    direct    junctions    fundamental    relationships    empirical    conduct    utilised    error    systematic    broaden    struggles    electrodes    pi    switch    match    alkanes    hollow    chemistry    electron    smj    employed    materials    intriguing    experimental    cage    principles    adamantane    sigma    cutting    charge    density    literature    species    structure    outcomes    details    employs    cyclophanes    techniques    tools    electronics    mix    smjs    bridge    house    compact    conduction    predominant    trial    miniature   

Project "SMJCY" data sheet

The following table provides information about the project.


Organization address
address: BATIMENT CE 3316 STATION 1
postcode: 1015

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 Switzerland [CH]
 Project website
 Total cost 175˙419 €
 EC max contribution 175˙419 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-11-01   to  2018-10-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

Unimolecular electronics is a cutting-edge field of materials research. It employs the ability of an organic molecule to conduct as a key component of miniature electronic devices and as a powerful tool for studying the intricate details of molecular structure. While state-of-the-art experimental techniques have been developed to manufacture and characterise the single molecule junctions (SMJs), empirical trial-and-error approach, predominant in this field so far, struggles to address some of the common shortcomings and deduce the design principles for future devices. In this proposal fundamental physical-organic chemistry concepts and high-level computational chemistry methods are employed to test the ability of several architectures to improve the performance and broaden the functionality of the SMJs. Specifically, cyclophanes and cage (polycyclic) alkanes are chosen due to their peculiar structures and intriguing charge transfer properties. Cyclophanes offer, in addition to conventional conduction pathways through the π-conjugated system, through-space transport via lateral π-coupling, while cage alkanes, e.g. adamantane, possess compact σ-electron density within a multitude of interfering conduction pathways. Moreover, inherent strain in such species can be utilised for direct coupling to the electrodes, while their hollow skeleton may be used as a molecular switch (via trapping). Potential of such systems in unimolecular electronics has already been illustrated in the recent literature, however a systematic ceteris paribus assessment is necessary to bridge their chemical-physical properties to SMJs efficiency. In this proposal both common and in-house computational chemistry tools will be used to identify molecular-level performance descriptors and deduce the relevant structure-function relationships. The outcomes of the project would offer guidance for the mix-and-match design of future experiments and yield new and improved SMJ architectures.


year authors and title journal last update
List of publications.
2017 Ganna Gryn\'ova, Pauline J. Ollitrault, Clémence Corminboeuf
Guidelines and diagnostics for charge carrier tuning in thiophene-based wires
published pages: 23254-23259, ISSN: 1463-9076, DOI: 10.1039/c7cp04295g
Physical Chemistry Chemical Physics 19/34 2019-06-13
2018 Ganna Gryn’ova, Clémence Corminboeuf
Steric “attraction”: not by dispersion alone
published pages: 1482-1490, ISSN: 1860-5397, DOI: 10.3762/bjoc.14.125
Beilstein Journal of Organic Chemistry 14 2019-06-13
2018 Franck Le Vaillant, Marion Garreau, Stefano Nicolai, Ganna Gryn\'ova, Clemence Corminboeuf, Jerome Waser
Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers
published pages: 5883-5889, ISSN: 2041-6520, DOI: 10.1039/C8SC01818A
Chemical Science 9/27 2019-06-13
2018 G. Gryn’ova, C. Corminboeuf
Noncovalent Molecular Electronics
published pages: 2298-2304, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00980
The Journal of Physical Chemistry Letters 9/9 2019-06-13
2018 Ganna Gryn’ova, Kun-Han Lin, Clémence Corminboeuf
Read between the Molecules: Computational Insights into Organic Semiconductors
published pages: , ISSN: 0002-7863, DOI: 10.1021/jacs.8b07985
Journal of the American Chemical Society 2019-04-18

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