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Nicolas FERRE

Tel: +33(0)4 13 55 05 32
Institut de Chimie Radicalaire
UMR7273-CNRS Université d'Aix-Marseille
Case 521-Faculté de Saint-Jérôme
Av. Esc. Normandie Niemen
13397 MARSEILLE Cedex 20


Recent publications (the complete list can be founded here):

Author Title Year Journal/Proceedings Reftype DOI/URL
Giner, E., Tenti, L., Angeli, C. and Ferré, N. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory 2017 J. Chem. Theory Comput.
Vol. 13(2), pp. 475-487
article DOI
Density-Functional Methods for Excited States 2016 Vol. 368 book DOI
Huix-Rotllant, M., Burghardt, I. and Ferré, N. Population of triplet states in acetophenone: A quantum dynamics perspective 2016 C. R. Chim.
Vol. 19(1-2), pp. 50-56
article DOI URL
Huix-Rotllant, M. and Ferré, N. An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes 2016 J. Chem. Theory Comput.
Vol. 12(10), pp. 4768-4777
article DOI URL
Malrieu, J.-P., Ferré, N. and Guihéry, N. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians 2016 Applications of Topological Methods in Molecular Chemistry, pp. 361-395 incollection DOI URL
Manathunga, M., Yang, X., Luk, H.L., Gozem, S., Frutos, L.M., Valentini, A., Ferrè, N. and Olivucci, M. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores 2016 J. Chem. Theory Comput.
Vol. 12(2), pp. 839-850
article DOI URL
Melaccio, F., del Carmen Mar\in, M., Valentini, A., Montisci, F., Rinaldi, S., Cherubini, M., Yang, X., Kato, Y., Stenrup, M., Orozco-Gonzalez, Y., Ferré, N., Luk, H.L., Kandori, H. and Olivucci, M. Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology 2016 J. Chem. Theory Comput.
Vol. 12(12), pp. 6020-6034
article DOI URL
Aquilante, F., Autschbach, J., Carlson, R.K., Chibotaru, L.F., Delcey, M.G., Vico, L.D., Galván, I.F., Ferré, N., Frutos, L.M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C.E., Manni, G.L., Lischka, H., Ma, D., Malmqvist, P.Å., Müller, T., Nenov, A., Olivucci, M., Pedersen, T.B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Mart\i, J., Stenrup, M., Truhlar, D.G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V.P., Weingart, O., Zapata, F. and Lindh, R. Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table 2015 J. Comput. Chem.
Vol. 37(5), pp. 506-541
article DOI URL
Ferré, N., Guihéry, N. and Malrieu, J.-P. Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations 2015 Phys. Chem. Chem. Phys.
Vol. 17, pp. 14375-14382
article DOI URL
Huix-Rotllant, M., Dumont, E., Ferré, N. and Monari, A. Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open 2015 Photochem Photobiol
Vol. 91(2), pp. 323–330
article DOI URL
Chen, S., Navizet, I., Lindh, R., Liu, Y. and Ferré, N. Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter 2014 J. Phys. Chem. B
Vol. 118(11), pp. 2896–2903
article DOI URL
Ferré, N. and Assfeld, X. Les méthodes hybrides. Comment modéliser les phénomènes électroniques dans les systèmes complexes de grande taille ? 2014 L’Actualité chimique
Vol. 382-383, pp. 43-48
Gozem, S., Melaccio, F., Valentini, A., Filatov, M., Huix-Rotllant, M., Ferré, N., Frutos, L.M., Angeli, C., Krylov, A.I., Granovsky, A.A., Lindh, R. and Olivucci, M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection 2014 Journal of Chemical Theory and Computation
Vol. 10(8), pp. 3074–3084
article DOI URL
Hou, C., Liu, Y.-J., Ferré, N. and Fang, W.-H. Understanding Bacterial Bioluminescence: A Theoretical Study of the Entire Process, from Reduced Flavin to Light Emission 2014 Chem. Eur. J.
Vol. 20(26), pp. 7979–7986
article DOI URL
Huix-Rotllant, M. and Ferré, N. Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory 2014 J. Chem. Phys.
Vol. 140(13), pp. 134305
article DOI URL
Huix-Rotllant, M. and Ferré, N. Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization 2014 The Journal of Physical Chemistry A
Vol. 118(25), pp. 4464–4470
article DOI URL
Le Guennic, B. and Ferré, N. Analysis of the Magnetic Exchange Interaction in Halide-Bridged Cu(II) Binuclear Complexes: Deciphering the Paths 2014 Current Inorganic Chemistry
Vol. 3(3), pp. 235-241
article DOI URL