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Linares, Mathieu
Publications (10 of 49) Show all publications
Urbanaviciute, I., Meng, X., Biler, M., Wei, Y., Cornelissen, T. D., Bhattacharjee, S., . . . Kemerink, M. (2019). Negative piezoelectric effect in an organic supramolecular ferroelectric. Materials Horizons, 6, 1688-1698
Open this publication in new window or tab >>Negative piezoelectric effect in an organic supramolecular ferroelectric
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2019 (English)In: Materials Horizons, ISSN 2051-6347, E-ISSN 2051-6355, Vol. 6, p. 1688-1698Article in journal (Refereed) Published
Abstract [en]

The vast majority of ferroelectric materials demonstrate a positive piezoelectric effect. Theoretically, the negative piezoelectric coefficient d33 could be found in certain classes of ferroelectrics, yet in practice, the number of materials showing linear longitudinal contraction with increasing applied field (d33 < 0) is limited to few ferroelectric polymers. Here, we measure a pronounced negative piezoelectric effect in the family of organic ferroelectric small-molecular BTAs (trialkylbenzene-1,3,5-tricarboxamides), which can be tuned by mesogenic tail substitution and structural disorder. While the large- and small-signal strain in highly-ordered thin-film BTA capacitor devices are dominated by intrinsic contributions and originates from piezostriction, rising disorder introduces additional extrinsic factors that boost the large-signal d33 up to −20 pm V’1 in short-tailed molecules. Interestingly, homologues with longer mesogenic tails show a large-signal electromechanical response that is dominated by the quadratic Maxwell strain with significant mechanical softening upon polarization switching, whereas the small-signal strain remains piezostrictive. Molecular dynamics and DFT calculations both predict a positive d33 for defect-free BTA stacks. Hence, the measured negative macroscopic d33 is attributed to the presence of structural defects that enable the dimensional effect to dominate the piezoelectric response of BTA thin films.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019
National Category
Textile, Rubber and Polymeric Materials Condensed Matter Physics Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-160355 (URN)10.1039/C9MH00094A (DOI)
Available from: 2019-09-19 Created: 2019-09-19 Last updated: 2019-09-19Bibliographically approved
Elie, M., Sguerra, F., Di Meo, F., Weber, M. D., Marion, R., Grimault, A., . . . Gaillard, S. (2016). Designing NHC-Copper(I) Dipyridylamine Complexes for Blue Light-Emitting Electrochemical Cells. ACS Applied Materials and Interfaces, 8(23), 14678-14691
Open this publication in new window or tab >>Designing NHC-Copper(I) Dipyridylamine Complexes for Blue Light-Emitting Electrochemical Cells
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2016 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 8, no 23, p. 14678-14691Article in journal (Refereed) Published
Abstract [en]

This study presents the influence of various substituents on the photophysical features of heteroleptic copper(I) complexes bearing both N-heterocyclic carbene (NHC) and dipyridylamine (dpa = dipyridylamine skeleton corresponding to ligand L1) ligands. The luminescent properties have been compared to our recently reported archetypal blue emitting [Cu(IPr)(dpa)][PF6] complex. The choice of the substituents on both ligands has been guided to explore the effect of the electron donor/acceptor and "push-pull" on the emission wavelengths and photoluminescence quantum yields. A selection of the best candidates in terms of their photophysical features were applied for developing the first blue light emitting electrochemical cells (LECs) based on copper(I) complexes. The device analysis suggests that the main concern is the moderate redox stability of the complexes under high applied driving currents, leading to devices with moderate stabilities pointing to a proof-of-concept for further development. Nevertheless, under low applied driving currents the blue emission is stable, showing performance levels competitive to those reported for blue LECs baged on iridium(III) complexes. Overall, this work provides valuable guidelines to tackle the design of enhanced NHC copper complexes for lighting applications in the near future.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2016
Keywords
copper(I) complexes; blue emitters; electroluminescence; light-emitting electrochemical cells; TADF; TD-DFT
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-130285 (URN)10.1021/acsami.6b04647 (DOI)000378195000048 ()27224961 (PubMedID)
Note

Funding Agencies|Ministere de la Recherche et des Nouvelles Technologies; CNRS (Centre National de la Recherche Scientifique); LABEX SynOrg [ANR-11-LABX-0029]; "Agence Nationale de la Recherche", within the CSOSG program [ANR-12-SECU-0002-02]; ANR program [ANR-15-CE39-0006]; Region Basse-Normandie; SeRC (Swedish e-Science Research Center); Swedish Research Council [621-2014-4646]; "Fonds der Chemischen Industrie" (FCI); EAM Starting Grant of the Cluster of Excellence Engineering of Advanced Materials (EAM)

Available from: 2016-08-01 Created: 2016-07-28 Last updated: 2018-03-22
Volpi, R., Kottravel, S., Norby, M. S., Stafström, S. & Linares, M. (2016). Effect of Polarization on the Mobility of C60: A Kinetic Monte-Carlo Study. Journal of Chemical Theory and Computation, 12(2), 812-824
Open this publication in new window or tab >>Effect of Polarization on the Mobility of C60: A Kinetic Monte-Carlo Study
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2016 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, no 2, p. 812-824Article in journal (Refereed) Published
Abstract [en]

We present a study of mobility field and temperature dependence for C60 with Kinetic Monte-Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-122989 (URN)10.1021/acs.jctc.5b00975 (DOI)000370112900032 ()
Note

Vid tiden för disputation förelåg publikationen endast som manuskript

Funding agencies:  SeRC (Swedish e-Science Research Center)

Available from: 2015-12-01 Created: 2015-12-01 Last updated: 2017-12-01Bibliographically approved
Rinkevicius, Z., Sandberg, J. A. R., Li, X., Linares, M., Norman, P. & Ågren, H. (2016). Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments. Journal of Chemical Theory and Computation, 12(6), 2661-2667
Open this publication in new window or tab >>Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments
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2016 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, no 6, p. 2661-2667Article in journal (Refereed) Published
Abstract [en]

We introduce a hybrid complex polarization propagator/molecular mechanics method for the calculation of near-resonant and resonant response properties of molecules in heterogeneous environments, which consist of a metallic surface, or nanoparticle, and a solvent. The applicability and performance of the method is demonstrated by computations of linear absorption spectra of p-nitroaniline physisorbed at a gold/dimethyl sulfoxide interface in the UV/vis and near carbon-K-edge regions of the spectrum. It is shown that the shift of absorption cross-section induced by the heterogeneous environment varies significantly depending on the nature,of the excited states encountered in the targeted frequency region as well as on the actual size of the resonant frequencies, and that the solvent component of the heterogeneous environment is responsible for the major part of the environmental shift, especially in the higher frequency range of the carbon K-edge region.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2016
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:liu:diva-130298 (URN)10.1021/acs.jctc.6b00255 (DOI)000378016000015 ()27136079 (PubMedID)
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish e-Science Research Centre (SeRC)

Available from: 2016-07-31 Created: 2016-07-28 Last updated: 2017-11-28
Shirani, H., Linares, M., Sigurdson, C. J., Lindgren, M., Norman, P. & Nilsson, P. (2015). A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates. Chemistry - A European Journal, 21(43), 15133-15137
Open this publication in new window or tab >>A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates
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2015 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 21, no 43, p. 15133-15137Article in journal (Refereed) Published
Abstract [en]

By replacing the central thiophene unit of an anionic pentameric oligothiophene with other heterocyclic moities, a palette of pentameric thiophene-based ligands with distinct fluorescent properties were synthesized. All ligands displayed superior selectivity towards recombinant amyloid fibrils as well as disease-associated protein aggregates in tissue sections.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2015
Keywords
Alzheimers disease; fluorescent probes; luminescence; oligothiophenes; microscopy
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-122776 (URN)10.1002/chem.201502999 (DOI)000363332200011 ()26388448 (PubMedID)
Note

Funding Agencies|Swedish Foundation for Strategic Research; Erling Persson foundation; Alzheimers Disease Research Center (NIH) [AGO 5131]; ERC from the European Research Council; Swedish e-Science Research Center (SeRC); Swedish Research Council [621-2014-4646]

Available from: 2015-11-23 Created: 2015-11-23 Last updated: 2017-12-01
Rubio-Magnieto, J., Di Meo, F., Lo, M., Delcourt, C., Clement, S., Norman, P., . . . Surin, M. (2015). Binding modes of a core-extended metalloporphyrin to human telomeric DNA G-quadruplexes. Organic and biomolecular chemistry, 13(8), 2453-2463
Open this publication in new window or tab >>Binding modes of a core-extended metalloporphyrin to human telomeric DNA G-quadruplexes
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2015 (English)In: Organic and biomolecular chemistry, ISSN 1477-0520, E-ISSN 1477-0539, Vol. 13, no 8, p. 2453-2463Article in journal (Refereed) Published
Abstract [en]

The molecular recognition of human telomeric G-quadruplexes by a novel cationic pi-extended Ni-II-porphyrin (Ni-II-TImidP4) is studied in aqueous solutions via (chir) optical spectroscopy, Fluorescence Resonance Energy Transfer (FRET) melting assay, and computational molecular modeling. The results are systematically compared with the recognition by a conventional meso-substituted Ni-II-porphyrin (Ni-II-TMPyP4), which allows us to pinpoint the differences in binding modes depending on the G-quadruplex topology. Importantly, FRET melting assays show the higher selectivity of Ni-II-TImidP4 towards human telomeric G4 than that of Ni-II-TMPyP4.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2015
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-115832 (URN)10.1039/c4ob02097a (DOI)000349669300033 ()25563845 (PubMedID)
Note

Funding Agencies|Fonds de la Recherche Scientifique-FNRS (Belgium) [2.4615.11-BINDER]; SeRC (Swedish e-Science Research Center); Swedish Research Council [621-2010-5014]; CNRS; Agence Nationale de la Recherche (ANR) [ANR-09-JCJC-0089-01]

Available from: 2015-03-20 Created: 2015-03-20 Last updated: 2017-12-04
Oliveras-Gonzalez, C., Di Meo, F., Gonzalez-Campo, A., Beljonne, D., Norman, P., Simon-Sorbed, M., . . . Amabilino, D. B. (2015). Bottom-Up Hierarchical Self-Assembly of Chiral Porphyrins through Coordination and Hydrogen Bonds. Journal of the American Chemical Society, 137(50), 15795-15808
Open this publication in new window or tab >>Bottom-Up Hierarchical Self-Assembly of Chiral Porphyrins through Coordination and Hydrogen Bonds
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2015 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 137, no 50, p. 15795-15808Article in journal (Refereed) Published
Abstract [en]

A series of chiral synthetic compounds is reported that shows intricate but specific hierarchical assembly because of varying positions of coordination and hydrogen bonds. The evolution of the aggregates (followed by absorption spectroscopy and temperature-dependent circular dichroism studies in solution) reveal the influence of the proportion of stereogenic centers in the side groups connected to the chromophore ring in their optical activity and the important role of pyridyl groups in the self-assembly of these chiral macrocycles. The optical activity spans 2 orders of magnitude depending on composition and constitution. Two of the aggregates show very high optical activity even though the isolated chromophores barely give a circular dichroism signal. Molecular modeling of the aggregates, starting from the pyridine zinc(II) porphyrin interaction and working up, and calculation of the circular dichroism signal confirm the origin of this optical activity as the chiral supramolecular organization of the molecules. The aggregates show a broad absorption range, between approximately 390 and 475 rim for the transitions associated with the Soret region alone, that spans wavelengths far more than the isolated chromophore. The supramolecular assemblies of the metalloporphyrins in solution were deposited onto highly oriented pyrolitic graphite in order to study their hierarchy in assembly by atomic force microscopy. Zero and one-dimensional aggregates were observed, and a clear dependence on deposition temperature was shown, indicating that the hierarchical assembly took place largely in solution. Moreover, scanning electron microscopy images of porphyrins and metalloporphyrins precipitated under out-of-equilibrium conditions showed the dependence of the number and position of chiral amide groups in the formation of a fibrillar nanomaterial. The combination of coordination and hydrogen bonding in the complicated assembly of these molecules where there is a clear hierarchy for zinc(II)-pyridyl interaction followed by hydrogen-bonding between amide groups, and then van der Waals interactions paves the way for the preparation of molecular materials with multiple chromophore environments.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2015
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-124493 (URN)10.1021/jacs.5b08081 (DOI)000367562800037 ()26595320 (PubMedID)
Note

Funding Agencies|MINECO (Spain) [CTQ2010-16339, MAT2013-47869-C4]; SeRC (Swedish e-Science Research Center); Swedish Research Council [621-2014-4646]

Available from: 2016-02-02 Created: 2016-02-01 Last updated: 2017-11-30
Volpi, R., Nassau, R. & Linares, M. (2015). Charge-transfer state dynamics at C60-anthracene interfaces: a kinetic Monte Carlo approach.
Open this publication in new window or tab >>Charge-transfer state dynamics at C60-anthracene interfaces: a kinetic Monte Carlo approach
2015 (English)Manuscript (preprint) (Other academic)
Abstract [en]

The morphology of organic interfaces plays an important role in charge-transfer (CT) state splitting, and therefore has a significant impact on the efficiency of organic solar cells. In this article, we use our kinetic Monte Carlo (KMC) method on molecular dynamics-simulated anthracene-C60 interfaces to study the relation between interface morphology and CT state splitting. These KMC simulations were performed at a range of applied electric fields, and with the fields applied at a range of angles to the interface. The results show that depending on the relative orientation of the anthracene and C60 molecules, CT state splitting shows different behavior with respect to both applied field strength and applied field angle. Different orientations may be better suited for different applications. The inclusion of polarization in our model is shown to  increase CT state splitting for both orientations studied.

National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-122990 (URN)
Available from: 2015-12-01 Created: 2015-12-01 Last updated: 2015-12-01Bibliographically approved
Di Meo, F., Pedersen, M., Rubio-Magnieto, J., Surin, M., Linares, M. & Norman, P. (2015). DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental Theoretical Case Study of the AT Homo-Oligonucleotide. Journal of Physical Chemistry Letters, 6(3), 355-359
Open this publication in new window or tab >>DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental Theoretical Case Study of the AT Homo-Oligonucleotide
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2015 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 6, no 3, p. 355-359Article in journal (Refereed) Published
Abstract [en]

A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the microscopic base-pair scale, a finding that opens the field for using circular dichroism spectroscopy as a sensitive nanoscale probe of DNA to reveal its complex interactions with the environment.

Place, publisher, year, edition, pages
American Chemical Society, 2015
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-115321 (URN)10.1021/jz502696t (DOI)000349137400009 ()
Note

Funding Agencies|Swedish Research Council [621-2014-4646]; FNRS (Belgium) [2.4615.11-BINDER]

Available from: 2015-03-13 Created: 2015-03-13 Last updated: 2017-12-04
Qian, D., Liu, B., Wang, S., Himmelberger, S., Linares, M., Vagin, M., . . . Zhang, F. (2015). Modulating molecular aggregation by facile heteroatom substitution of diketopyrrolopyrrole based small molecules for efficient organic solar cells. Journal of Materials Chemistry A, 3(48), 24349-24357
Open this publication in new window or tab >>Modulating molecular aggregation by facile heteroatom substitution of diketopyrrolopyrrole based small molecules for efficient organic solar cells
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2015 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 3, no 48, p. 24349-24357Article in journal (Refereed) Published
Abstract [en]

In conjugated polymers and small molecules of organic solar cells, aggregation induced by intermolecular interactions governs the performance of photovoltaics. However, little attention has been paid to the connection between molecular structure and aggregation within solar cells based on soluble small molecules. Here we demonstrate modulation of intermolecular aggregation of two synthesized molecules through heteroatom substitution to develop an understanding of the role of aggregation in conjugated molecules. Molecule 1 (M1) based on 2-ethylhexyloxy-benzene substituted benzo[1,2-b:4,5-b]dithiophene (BDTP) and diketopyrrolopyrrole (DPP) displays strong aggregation in commonly used organic solvents, which is reduced in molecule 2 (M2) by facile oxygen atom substitution on the BDTP unit confirmed by absorption spectroscopy and optical microscopy, while it successfully maintains molecular planarity and favorable charge transport characteristics. Solar cells based on M2 exhibit more than double the photocurrent of devices based on M1 and yield a power conversion efficiency of 5.5%. A systematic investigation of molecular conformation, optoelectronic properties, molecular packing and crystallinity as well as film morphology reveals structure dependent aggregation responsible for the performance difference between the two conjugated molecules.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2015
National Category
Biological Sciences Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
urn:nbn:se:liu:diva-123846 (URN)10.1039/c5ta06501a (DOI)000366163000022 ()
Note

Funding Agencies|Swedish Energy Agency; China Scholarship Council (CSC)

Available from: 2016-01-11 Created: 2016-01-11 Last updated: 2017-12-01
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