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.

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

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)

• 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.

• 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.

• 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.  

• 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.