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  Mathieu Linares
Universitetslektor (Associate Professor)
Room: F G411
Email: mathieu@ifm.liu.se
Phone: +46 13 28 44 84
Mobile: +46 700 85 05 70

My position is financed by the University of Linköping and the Swedish e-Science Research Center (SeRC). I currently co-supervise four PhD students: Riccardo Volpi, Morten Pedersen, Jonas Sjöqvist and Luiz Ribeiro.

Research Interests

Organic solar cell
Kinetic Monte Carlo simulations are performed to study the charge dynamics in pure organic material or at the interface between two materials. Those simulat ions are based on the Marcus equation and are parametrized with QM and/or microelectrostatic calculations. As en example, the image on the left illustrate the charge transfer state separation trajectory at a anthracene/C60 interface.
Related Publications:

Self-assembly on surface

Thanks to molecular mechanics (MM) and molecular dynamics (MD) we are able to study the self-assembly of functionnalized molecules at the graphite/solvent interface. We focused on the influence of the solvent on the organization and on the transfer of chirality at the nanoscale.

Related Publications:
Langmuir, 2008, 24, 9566
J. Am. Chem. Soc., 2010, 132, 9350
Chem. Soc. Rev., 2009, 38, 806

Tetraphenyl porphyrins (TPP) belong to a highly interesting class of molecules with a large variety of electronic, magnetic, and structural properties. We have studied the dynamics of the adsorption of a isolated molecule on a Au(111) surface with MM and MD. At a higher coverage, TPP self-assembles into large domains.

Related Publications:
J. Vac. Sci. Technol. B, 2009, 27, 799
Nanotechnol., 2009, 20, 275602

Self-assembly in solution

Bisurea-type compound, 2,4-bis(2-ethylhexylureido)toluene (EHUT) self-assembles in an apolar solvent, n-dodecane (C12) into supramolecular polymers. The EHUT/C12 organo-gel system forms long, dynamic chain-like tubular structures which can accommodate solvent molecules.

Related Publications:
J. Phys. Chem. B., 2008, 112, 8459
J. Phys. Chem. B, 2009, 113 , 3360
Chem. Eur. J., 2010, 16, 173

Chirality in self-assembled structure

Molecular Mechanics and Molecular Dynamics simulations are performed to understand how the chirality of a single molecule can be transfered at the nanoscale. On graphite surface we have showm that the number of stereogenic centers influences significantly the self-assembly and chiral structure of the aggregates of porphyrin molecules. In solution we have reported a strong majority-rules effect in the formation of chiral dynamic nanotubes from chiral bisurea monomers. Furthermore, similar helical nanotubes can be obtained from racemic monomers in a chiral solvent.

Related Publications:
Chem. Eur. J., 2010, 16, 173
J. Am. Chem. Soc., 2010, 132, 9350
Chem. Soc. Rev., 2009, 38, 806

Short CV

May 2015 – Now:  Universitetslektor (Associate professor) in the  Group of Computational Chemistry  - Linköping University (Sweden).

January 2011 – April 2015: Biträdande Lektor (Assistant professor) in the Group of Computational Chemistry - Linköping University (Sweden).

January 2010 – December 2010: Postdoctoral position in the Department of Theoretical Chemistry - Royal Institute of Technology, Stockholm (Sweden).

February 2008 – December 2009: Postdoctoral position financed by the Swedish Research Council in the Group of Computational Physics - Linköping University (Sweden).
          - Charge transport in organic materials with a combination of MM/MD and QM
          - NEXAFS spectra with polarization propagator theory (DFT)

February 2006 – January 2008: Postdoctoral Position financed by the Marie Curie Research Training Network “Chiral Expression and Transfer at the Nanoscale” (CHEXTAN) in the laboratory for chemistry of Novel materials - University of Mons-Hainaut (Belgium).
          - Self-assemby in solution, on surface and at the graphite/solvent interface with MM/MD
          - Charge transport in organic materials with a Valence Bond/Hartree-Fock fragment method

October 2002 – December 2005: Ph. D. under the supervision of Pr. Humbel in the laboratory of theoretical chemistry and modeling - University Aix-Marseille III (France). Fellowship from the French ministry of research.
          - Development of a Valence Bond Method (VBB)

Recent Publications


  • Charalambidis, G.; Georgilis, E.; Panda, M. K.; Anson, C. E.; Powell, A. K.; Doyle, S.; Moss, D.; Jochum, T.; Horton, P. N.; Coles, S. J.; Linares, M.; Beljonne, D.; Naubron, J.-V.; Conradt, J.; Kalt, H.; Mitraki, A.; Coutsolelos, A. G.; Balaban, T. S. "A switchable self-assembling and disassembling chiral system based on a porphyrin-substituted phenylalanine-phenylalanine motif" Nature Communication, 2016, 7, 12657
  • Berrocal, J. A.; Di Meo, F.; Garcia M.; Gosens, R.; Meijer, E. W.; Linares, M.; Palmans, A. R. A. "Consequences of conformational flexibility in hydrogen-bond-driven self-assembly processes" Chem. Comm., 2016, 52, 10870-10873

  • Elie, M.; Sguerra, F.; Di Meo, F.; Weber, M.; Marion, R.; Grimault, A.; Lohier, J. F.; Stallivieri, A. ; Brosseau, A.; Pansu, R.; Renaud, J. L.; Costa, R.; Linares, M.; Hamel, M.; Gaillard, S. "Designing NHC-Copper(I) Dipyridylamine Complexes for Blue Light-Emitting Electrochemical Cells" ACS Appl. Mater. Interfaces, 2016, 8, 14678-14691

  • Rinkevicius, Z.; Sandberg, J. A. R.; Li, X.; Linares, M.; Norman, P.; Ågren, H. "Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments"  J. Chem. Theory Comput. 2016, 12 (6), 2661-2667
  • Marion, R.;: Sguerra, F.; Di Meo, F.; Sauvageot, E.; Lohier, J. F.; Daniellou, R.; Renaud, J. L.; Linares, M.; Hamel, M.; Gaillard, S. "Correction to NHC Copper (I) Complexes Bearing Dipyridylamine Ligands: Synthesis, Structural, and Photoluminescent Studies" Inorg. Chem., 201655 (8), 4068–4068


  • Oliveras-González, C.; Di Meo, F.;  González-Campo, A.; Beljonne, D.; Norman, P.; Simon-Sorbed, M.; Linares, M.; Amabilino, D. B. "Bottom-up hierarchical self-assembly of chiral porphyrins through coordination and hydrogen bonds"​ J. Am. Chem. Soc., 2015, 137, 15795-15808
  • Qian, D.; Wang, S.; Himmelberger, S.; Linares, M.; Vagin, M.; Ma, Z.; Fabiano, S.; Berggren, M:; Salleo, A.; Inganäs, O.; Zou, Y.; Zhang, F.; Müller, C. "Modulating Molecular Aggregation by Facile Heteroatom Substitution of Diketopyrrolopyrrole based Small Molecules for Efficient Organic Solar Cells" J. Mater. Chem. A, 2015, 3, 24349-24357
  • Schall, A. P.; Iavicoli, P.; Qi, Z. J.; Menko, J.; Lu, Y.; Linares, M.; de Paula, J.C.; Amabilino, D. B.; Johnson, A.T.; Smith, W. F. "Photoconductivity of Nanofilaments That are Self-Assembled from a Porphyrin with Long Alkyl-Chain Substituents" J. Phys. Chem. C, 2015, 119, 26154-26153
  • Shirani, H.; Linares, M.; Sigurdsin, C. J.; Lindgren, M.; Norman, P.; Nilsson, K. P. R. "A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates" Chem. Eur. J., 2015, 21(43), 15133-15137
  • Volpi, R.; Stafström, S.; Linares, M. "Transition fields in organic materials: from percolation to inverted Marcus regime. A consistent Monte-Carlo simulation in disordered PPV"   J. Chem. Phys., 2015, 142, 094503
  • Di Meo, F.; Pedersen, M. N.; Rubio-Magnieto, J.; Surin, M.; Linares, M.; Norman, P. "DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental−Theoretical Case Study of the AT Homo-Oligonucleotide" J. Phys. Chem. Lett., 2015, 6, 355-359
  • Rubio-Magnieto, J.; Di Meo, F.; Lo, M.; Delcourt, C.; Clément, S.; Norman, P.; Richeter, S.;   Linares, M.; Surin, M. "Binding modes of a core-extended metalloporphyrin to human telomeric DNA G-quadruplexes" Org. Bio. Chem., 2015, 13, 2453-2463
  • Trouillas, P.; Di Meo, F.; Gierschner, J.; Linares, M.; Sancho-Garcia, J. C.; Otyepka, M. "Optical properties of wine pigments: theoretical guidelines with new methodological perspectives" tetrahedron2015, 71(20), 3079-3088


  • Pop, F.; Melan, C.; Danila, I.; Linares, M.; Beljonne, D.; Amabilino, D. B.; Avarvari, N. "Hierarchical Self-Assembly of Supramolecular Helical Fibres from Amphiphilic C -Symmetrical Functional Tris(tetrathiafulvalenes)" Chem. Eur. J., 201420, 17443-17453
  • Sjöqvist, J.; González-Cano, R. C.; López Navarrete, J. T.; Casado, J.; Ruiz Delgado, M. C.;  Linares, M.; Norman P. "A combined MD/QM and experimental exploration of conformational richness in branched oligothiophenes" Phys. Chem. Chem. Phys., 2014, 16, 24841-24852  
  • Sjöqvist, J.; Maria, J.; Simon, R. A.; Linares, M.; Norman P.; Nilsson, K. P. R.; Lindgren, M. "Toward a Molecular Understanding of the Detection of Amyloid Proteins with Flexible Conjugated Oligothiophenes" J. Phys. Chem. A2014, 118 , 820–9827 
  • Ronan, M.; Sguerra,  F.; Di Meo, F.; Sauvageot, E.; Lohier, J.F.; Daniellou, R.; Renaud, J. L.; Linares, M.; Hamel, M.; Gaillard, S. "NHC Copper(I) Complexes Bearing Dipyridylamine Ligands: Synthesis, Structural, and Photoluminescent Studies" Inorg. Chem., 2014, 53, 9189-9191 
  • Fuchs, F.; Linares, M.; de Vet, C.; Leclère, P.; Demadrille R.; Grévin, B. "On the Photo-Induced Charge Carrier Generation within Monolayers of Self-Assembled Organic Donor-Acceptor Dyads" Adv. Mat., 2014, 26, 6416-6422  
  • Norman, P.; Linares, M. "On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene" Chirality, 2014, 26, 123-129.
  • Sjöqvist, J.; Linares, M.; Mikkelsen, K. V.; Norman, P. "QM/MM-MD Simulations of Conjugated Polyelectrolytes: A Study of Luminescent Conjugated Oligothiophenes for Use as Biophysical Probes" J. Phys. Chem. A , 2014, 118, 3419-3428.
  • Christodoulou, C.; Giannakopoulos, A.;  Vittorio Nardi, M.; Ligorio, G.; Oehzelt, M.; Chen, L.; Pasquali, L.; Timpel, M.;  Giglia, A.; Nannarone, S.; Norman, P.; Linares, M.;   Parvez, K.; Müllen, K.; Beljonne, D.; Koch, N. "Tuning the Work Function of Graphene-on-quartz with a High Weight Molecular Acceptor" J. Phys. Chem. C , 2014, 118, 4784-4790.
  • Giannicchi, I.; Jouvelet, B.; Isare, B.; Linares, M.; Dalla Cort, A.; Bouteiller, L. "Orthohalogen substituents dramatically enhance hydrogen bonding of aromatic ureas in solution" Chem. Comm.2014, 50, 611-613.


  • Brocorens, P.; Linares, M.; Guyard-Duhayon, C.; Guillot, R.; Andrioletti, B.; Suhr, D.; Isare, B.; Lazzaroni, R.; Bouteiller, L. " Conformational Plasticity of Hydrogen Bonded Bis-urea Supramolecular PolymersJ. Phys. Chem. B2013, 117 (17), 5379-5386.
  • Støchkel, K.; Nygaard Hansen, C.; Houmøller, J.; Munksgaard Nielsen, L.; Anggara, K.; Linares, M.; Norman, P.; Nogueira, F.; Maltsev, O.V.; Hintermann, L.; Brøndsted Nielsen, S.; Naumov, P.; Milne,  B.F. "On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions from Absorption Spectroscopy of Bare and Monohydrated Ions in Vacuo"  J. Am. Chem. Soc.2013, 135 (17),  6485-6493.


  • Nieto-Ortega, B.; Ramirez, F.J.; Amabilino, D. B.; Linares, M.; Beljonne, D.; López Navarrete, J. T.; Casado, J. “Electronic and Vibrational Circular Dichroism Spectroscopies for the Understanding of Chiral Organization in Porphyrin Aggregates” Chem. Comm., 2012, 48 (73), 9147-9149.
  • Ahrén, M.; Selegård, L.; Söderlind, F.; Linares, M.; Kauczor, J.; Norman, P.; Käll, P.O.; Uvdal, K. “A Simple polyol-free synthesis route to Gd2O3 nanoparticles for MRI applications: an experimental and theoretical study” J. Nanopart. Res., 2012, 14 (8), 1006
  • Brotin, T.; Montserret, R.; Bouchet, A.; Cavagnat, D.; Linares, M.; Buffeteau, T. “High Affinity of Water-Soluble Cryptophanes for Cesium Cations” J. Org. Chem.2012, 77 (2), 1198-1201.


  • Spadafora, E. J.; Linares, M.; Yahya, W. Z. N.; Lincker, F.; Demadrille, R.; Grévin, B. “Local contact potential difference self-assemblies investigated by Kelvin probe force microscopy” Appl. Phys. Lett., 2011, 99, 233102.
  • Bouchet, A.; Brotin, T.; Linares, M.; Cavagnat, D.; Buffeteau, T. “Influence of the Chemical Structure of Water-Soluble Cryptophanes on Their Overall Chiroptical and Binding Properties” J. Org. Chem.2011, 76 (19), 7816-7825.
  • Sjöqvist, J.; Linares, M.; Lindgren M.; Norman, P. “Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics–response theory study based on the CHARMM force field and density functional theory” Phys. Chem. Chem. Phys.2011, 13, 17532-17542. 
  • Linares, M.; Stafström, S.; Rinkevicius, Z.; Ågren H.;  Norman, P. “Complex Polarization Propagator Approach in the Restricted Open-Shell, Self-Consistent Field Approximation: The Near K-Edge X-ray Absorption Fine Structure Spectra of Allyl and Copper Phthalocyanine” J. Phys. Chem. B2011, 115 (18), 5096-5102.
  • Danila, I.; Riobé, F.; Piron, F.; Puigmartí-Luis, J.; Wallis, J. D.; Linares, M.; Ågren, H.; Beljonne, D.; Amabilino, D. B.; Avarvari, N. “Hierarchical Chiral Expression from the Nano- to Meso-scale in Synthetic Supramolecular Helical Fibers of a Non-amphiphilic C3-Symmetrical π-Functional Molecule” J. Am. Chem. Soc.2011, 133 (21), 8344-8353.

 Full publication list available on my google scholar profile.

Research papers by Mathieu LINARES

Responsible for this page: Mathieu Linares

Last updated: 09/01/16