Mathieu Linares Universitetslektor (Associate Professor) Docent 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


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
2016
- Volpi, R.; Linares, M. "Organic Solar Cells" Book Chapter, Specialist Periodic Reports - Chemical Modelling , Volume 13, RSC, 2016 , ASAP
- Volpi, R.; Nassau, R.; Steen Nørby, M:; Linares, M. " Theoretical study of the charge-transfer state separation within Marcus Theory: the C60-anthracene case study" ACS Appl. Mater. Interfaces, 2016, DOI: 10.1021/acsami.6b06645
- 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., 2016, 55 (8), 4068–4068
- Volpi, R.; Kottravel, S.; Nørby Steen, M.; Stafström, S.; Linares, M. "Effect of Polarization on the Mobility of C60: A Kinetic Monte-Carlo Study" J. Chem. Theory Comput., 2016, 12, 812−824
2015
- 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
- Norman, P.; Parello, J.; Polavarapu, P. L.; Linares, M. "Predicting Near-UV Electronic Circular Dichroism in Nucleosomal DNA by Means of DFT Response Theory" Phys. Chem. Chem. Phys., 2015, 17, 21866-21879
- 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" tetrahedron, 2015, 71(20), 3079-3088
2014
- 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., 2014, 20, 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. A, 2014, 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.
2013
- 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 Polymers" J. Phys. Chem. B, 2013, 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.
2012
- Jakobsson, M.; Linares, M.; Stafström, S. “Monte Carlo Simulations of Charge Transport in Organic Systems with True Off-Diagonal Disorders” J. Chem. Phys., 2012, 137 (11), 114901.
- 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.
- Vahlberg, C.; Linares, M.; Norman, P.; Uvdal, K. “Phenylboronic Ester– and Phenylboronic Acid–Terminated Alkanethiols on Gold Surfaces” J. Phys. Chem. C, 2012, 116 (11), 796-806.
2011
- 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. B, 2011, 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.
Responsible for this page:
Mathieu Linares
Last updated:
09/01/16