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Mr TRUFLANDIER Lionel

Téléphone 05 40 00 27 94
Groupe de recherche Chimie Théorique et Modélisation
Statut Permanent
Poste Enseignant-chercheur
Batiment A12
Etage 3° Est
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Publications

Owona, J., Casanova, D., Truflandier, L., Castet, F., Tonnelé, C. (). Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals. In Journal of Materials Chemistry C. https://doi.org/10.1039/d4tc02550d
Mazel, A., Fornasarig, M., Owona, J., Truflandier, L., Castet, F., Rougier, A. (). Insight into the generation of near infra-red (NIR) absorbing species in electrochromic surface-anchored metal-organic frameworks. In Dalton Transactions (Vol. 53, Issue 4, p. 1657-1662). https://doi.org/10.1039/d3dt03822j
Gavini, V., Baroni, S., Blum, V., Bowler, D.R., Buccheri, A., Chelikowsky, J.R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gygi, F., Gulans, A., Herbert, J.M., Kokott, S., Kühne, T.D., Liou, K.H., Miyazaki, T., Motamarri, P., Nakata, A., Pask, J.E., Plessl, C., Ratcliff, L.E., Richard, R.M., Rossi, M., Schade, R., Scheffler, M., Schütt, O., Suryanarayana, P., Torrent, M., Truflandier, L., Windus, T.L., Xu, Q., Yu, V.W.Z., Perez, D. (). Roadmap on electronic structure codes in the exascale era. In Modelling and Simulation in Materials Science and Engineering (Vol. 31, Issue 6, p. 063301). https://doi.org/10.1088/1361-651X/acdf06
Truflandier, L.A., Dianzinga, R.M., Bowler, D.R. (). Notes on density matrix perturbation theory. In Journal of Chemical Physics (Vol. 153, Issue 16, p. 164105). https://doi.org/10.1063/5.0022244
Hirakawa, T., Bowler, D.R., Miyazaki, T., Morikawa, Y., Truflandier, L.A. (). Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs. In Journal of Computational Chemistry (Vol. 41, Issue 22, p. 1973-1984). https://doi.org/10.1002/jcc.26367
Gali, S.M., Quarti, C., Olivier, Y., Cornil, J., Truflandier, L., Castet, F., Muccioli, L., Beljonne, D. (). Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors. In Journal of Materials Chemistry C (Vol. 7, Issue 15, p. 4382-4391). https://doi.org/10.1039/c8tc06385k
Philips, A., Marchenko, A., Truflandier, L.A., Autschbach, J. (). Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations. In Journal of Chemical Theory and Computation (Vol. 13, Issue 9, p. 4397-4409). https://doi.org/10.1021/acs.jctc.7b00584
Marchenko, A., Truflandier, L.A., Autschbach, J. (). Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics. In Inorganic Chemistry (Vol. 56, Issue 13, p. 7384-7396). https://doi.org/10.1021/acs.inorgchem.7b00396
Atmani, L., Bichara, C., Pellenq, R.J.M., Van Damme, H., Van Duin, A.C.T., Raza, Z., Truflandier, L.A., Obliger, A., Kralert, P.G., Ulm, F.J., Leyssale, J.M. (). From cellulose to kerogen: Molecular simulation of a geological process. In Chemical Science (Vol. 8, Issue 12, p. 8325-8335). https://doi.org/10.1039/c7sc03466k
Truflandier, L.A., Dianzinga, R.M., Bowler, D.R. (). Communication: Generalized canonical purification for density matrix minimization. In Journal of Chemical Physics (Vol. 144, Issue 9, p. 091102). https://doi.org/10.1063/1.4943213
Badu, S., Truflandier, L., Autschbach, J. (). Quadrupolar NMR spin relaxation calculated using Ab initio molecular dynamics: Group 1 and group 17 ions in aqueous solution. In Journal of Chemical Theory and Computation (Vol. 9, Issue 9, p. 4074-4086). https://doi.org/10.1021/ct400419s
Pallier, C., Leyssale, J.M., Truflandier, L.A., Bui, A.T., Weisbecker, P., Gervais, C., Fischer, H.E., Sirotti, F., Teyssandier, F., Chollon, G. (). Structure of an amorphous boron carbide film: An experimental and computational approach. In Chemistry of Materials (Vol. 25, Issue 13, p. 2618-2629). https://doi.org/10.1021/cm400847t
Truflandier, L.A. (). NMR Spectroscopy in Inorganic Chemistry. In Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications (Vol. 9, p. 381-406). https://doi.org/10.1016/B978-0-08-097774-4.00916-5
Autschbach, J., Sutter, K., Truflandier, L.A., Brendler, E., Wagler, J. (). Erratum: Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes (Chemistry - A European JournalAtomic Contributions from Spin-Orbit (2012) 18 DOI: 10.1002/chem. 201200746). In Chemistry - A European Journal (Vol. 18, Issue 50, p. 15893). https://doi.org/10.1002/chem.201290214
Autschbach, J., Sutter, K., Truflandier, L.A., Brendler, E., Wagler, J. (). Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes. In Chemistry - A European Journal (Vol. 18, Issue 40, p. 12803-12813). https://doi.org/10.1002/chem.201200746
Sutter, K., Truflandier, L.A., Autschbach, J. (). NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT. In ChemPhysChem (Vol. 12, Issue 8, p. 1448-1455). https://doi.org/10.1002/cphc.201000997
Truflandier, L.A., Sutter, K., Autschbach, J. (). Solvent effects and dynamic averaging of 195Pt NMR shielding in cisplatin derivatives. In Inorganic Chemistry (Vol. 50, Issue 5, p. 1723-1732). https://doi.org/10.1021/ic102174b
Del Rosal, I., Truflandier, L., Poteau, R., Gerber, I.C. (). A density functional theory study of spectroscopic and thermodynamic properties of surfacic hydrides on Ru (0001) model surface: The influence of the coordination modes and the coverage. In Journal of Physical Chemistry C (Vol. 115, Issue 5, p. 2169-2178). https://doi.org/10.1021/jp110090e
Truflandier, L.A., Brendler, E., Wagler, J., Autschbach, J. (). 29Si DFT/NMR observation of spin-orbit effect in metallasilatrane sheds some light on the strength of the metal→silicon interaction. In Angewandte Chemie - International Edition (Vol. 50, Issue 1, p. 255-259). https://doi.org/10.1002/anie.201005431
Eymery, J.B., Truflandier, L., Charpentier, T., Chotard, J.N., Tarascon, J.M., Janot, R. (). Studies of covalent amides for hydrogen storage systems: Structures and bonding of the MAl(NH2)4 phases with M = Li, Na and K. In Journal of Alloys and Compounds (Vol. 503, Issue 1, p. 194-203). https://doi.org/10.1016/j.jallcom.2010.03.248
Truflandier, L.A., Boucher, F., Payen, C., Hajjar, R., Millot, Y., Bonhomme, C., Steunou, N. (). DFT-NMR investigation and 51V 3QMAS experiments for probing Surface OH ligands and the hydrogen-bond network in a polyoxovanadate cluster: The case of Cs4[H2V10O28]4H 2O. In Journal of the American Chemical Society (Vol. 132, Issue 13, p. 4653-4668). https://doi.org/10.1021/ja908973y
Truflandier, L.A., Autschbach, J. (). Probing the solvent shell with 195Pt chemical shifts: Density functional theory molecular dynamics study of PtII and Pt IV Anionic Complexes in Aqueous Solution. In Journal of the American Chemical Society (Vol. 132, Issue 10, p. 3472-3483). https://doi.org/10.1021/ja9096863
Truflandier, L.A., Rosal, I.D., Chaudret, B., Poteau, R., Gerber, I.C. (). Where does hydrogen adsorb on ru nanoparticles? A powerful joint 2H MAS-NMR/DFT approach. In ChemPhysChem (Vol. 10, Issue 17, p. 2939-2942). https://doi.org/10.1002/cphc.200900597
Truflandier, L., Paris, M., Boucher, F. (). Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method. In Physical Review B - Condensed Matter and Materials Physics (Vol. 76, Issue 3, p. 035102). https://doi.org/10.1103/PhysRevB.76.035102
Truflandier, L., Marsden, C.J., Freund, C., Martin-Vaca, B., Bourissou, D. (). Theoretical investigation of group 4 constrained-geometry complexes featuring phosphazene and phosphinimido arms. In European Journal of Inorganic Chemistry (Issue 9, p. 1939-1947). https://doi.org/10.1002/ejic.200300757