consortium des équipements de calcul intensif

2014

All-conjugated ABC-block-copolymer formation with a varying sequence via an unassociated catalyst

Verswyvel, M., Steverlynck, J., Hadj Mohamed, S., Trabelsi, M., Champagne, B. & Koeckelberghs, G., 22 Jul 2014, In: Macromolecules. 47, 14, p. 4668-4675 8 p.

Research output: Contribution to journal › Article › peer-review

Analysis of the resonant raman spectra of viologens and of their radical cations using range-separated hybrid density functionals

Romanova, J., Liégeois, V. & Champagne, B., 2014, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 118, 23, p. 12469-12484 16 p.

Research output: Contribution to journal › Article › peer-review

A solvent-mediated coarse-grained model of DNA derived with the systematic newton inversion method

Naome, A., Laaksonen, A. & Vercauteren, D. P., 12 Aug 2014, In: Journal of Chemical Theory and Computation. 10, 8, p. 3541-3549 9 p.

Research output: Contribution to journal › Article › peer-review

Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains

Nénon, S., Champagne, B. & Spassova, M. I., 21 Apr 2014, In: Physical Chemistry Chemical Physics. 16, 15, p. 7083-7088 6 p.

Research output: Contribution to journal › Article › peer-review

Comparison of Reduced Point Charge Models of Proteins: Molecular Dynamics Simulations of Ubiquitin

Leherte, L. & Vercauteren, D. P., 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1340-1354 15 p.

Research output: Contribution to journal › Article › peer-review

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Effect of the disorder in graphene grain boundaries: a wave packet dynamics study

Vancsó, P., Márk, G., Lambin, P., Mayer, A., Hwang, C. & Biró, L., 2014, In: Applied Surface Science. 291, p. 58-63

Research output: Contribution to journal › Article › peer-review

Effect of the lipidic membrane composition on the dynamical properties of the µ opioid receptor

Angladon, M.-A., Fossepre, M., Leherte, L. & Vercauteren, D., 4 Apr 2014.

Research output: Contribution to conference › Poster

Effect of the phosphatidylcholine on the dynamical properties of the µ opioid receptor

Angladon, M.-A., Fossepre, M., Leherte, L. & Vercauteren, D., 14 Nov 2014.

Research output: Contribution to conference › Poster

Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

Ségerie, A., Lin, L.-L., Liégeois, V., Luo, Y. & Champagne, B., 1 Jan 2014, In: Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 119, p. 34-41 8 p.

Research output: Contribution to journal › Article › peer-review

Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2′,3′-d]pyrrole N-acylation

Vanormelingen, W., Kesters, J., Verstappen, P., Drijkoningen, J., Kudrjasova, J., Koudjina, S., Liégeois, V., Champagne, B., Manca, J., Lutsen, L., Vanderzande, D. & Maes, W., 28 May 2014, In: Journal of Materials Chemistry A. 2, 20, p. 7535-7545 11 p.

Research output: Contribution to journal › Article › peer-review

Evaluation of Reduced Point Charge Models of Proteins through Molecular Dynamics Simulations: Application to the Vps27 UIM-1 – Ubiquitin Complex

Leherte, L. & Vercauteren, D., 2014, In: Journal of Molecular Graphics and Modelling. 47, p. 44-61 17 p.

Research output: Contribution to journal › Article › peer-review

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Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline: Electron correlation effects, choice of XC functional, ZPVA contributions, and impact of the geometry in the case of 2-methyl-4-nitroaniline

Seidler, T., Stadnicka, K. & Champagne, B., 2014, In: Journal of Chemical Theory and Computation. 10, 5, p. 2114-2124 11 p.

Research output: Contribution to journal › Article › peer-review

Evaluation of the molecular static and dynamic first hyperpolarizabilities

de Wergifosse, M., Liégeois, V. & Champagne, B., 15 Jul 2014, In: International Journal of Quantum Chemistry. 114, 14, p. 900-910 11 p.

Research output: Contribution to journal › Article › peer-review

Fluorine adsorption on single and bilayer graphene: Role of sublattice and layer decoupling

Santos, H. & Henrard, L., 2014, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 118, 46, p. 27074-27080 7 p.

Research output: Contribution to journal › Article › peer-review

Genetic algorithms used for the optimization of light-emitting diodes and solar thermal collectors

Mayer, A., Bay, A., Gaouyat, L., Nicolay, D., Carletti, T. & Deparis, O., 2014, Proceedings of SPIE - The International Society for Optical Engineering. SPIE, Vol. 9187. 10 p. 918705

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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How the second-order nonlinear optical response of the collagen triple helix appears: A theoretical investigation

de Wergifosse, M., de Ruyck, J. & Champagne, B., 24 Apr 2014, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 118, 16, p. 8595-8602 8 p.

Research output: Contribution to journal › Article › peer-review

Investigation of ESIPT in a panel of chromophores presenting N-H⋯N intramolecular hydrogen bonds

Hubin, P. O., Laurent, A. D., Vercauteren, D. P. & Jacquemin, D., 14 Dec 2014, In: Physical Chemistry Chemical Physics. 16, 46, p. 25288-25295 8 p.

Research output: Contribution to journal › Article › peer-review

Learning Multiple Conflicting Tasks with Artificial Evolution

Nicolay, D., Andrea, R. & Carletti, T., 6 Nov 2014, Advances in Artificial Life and Evolutionary Computation: 9th Italian Workshop, WIVACE 2014, Vietri sul Mare, Italy, May 14-15, Revised Selected Papers. Pizzuti, C. & Spezzano, G. (eds.). Springer, Vol. 445. p. 127-139 13 p. (Communications in Computer and Information Science; vol. 445).

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter (peer-reviewed) › peer-review

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Light extraction enhancement for light-emitting diodes: a firefly-inspired structure refined by the genetic algorithm: A firefly-inspired structure refined by the genetic algorithm

Bay, A. & Mayer, A., 2014, Proceedings of SPIE - The International Society for Optical Engineering. SPIE, Vol. 9187. 8 p. 918706

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation

Castet, F., Pic, A. & Champagne, B., 1 Jan 2014, In: Dyes and pigments. 110, p. 256-260 5 p.

Research output: Contribution to journal › Article › peer-review

Linear and second-order nonlinear optical properties of ionic organic crystals

Seidler, T., Stadnicka, K. & Champagne, B., 2014, In: The Journal of chemical physics. 141, 10, 104109.

Research output: Contribution to journal › Article › peer-review

Local plasmonic studies on individual core-shell gold-silver and pure gold nano-bipyramids

Arenal, R., Henrard, L., Roiban, L., Ersen, O., Burgin, J. & Treguer-Delapierre, M., 1 Jan 2014, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 118, 44, p. 25643-25650 8 p.

Research output: Contribution to journal › Article › peer-review

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Long-range resonant effects on electronic transport of nitrogen-doped carbon nanotubes

Khalfoun, H., Lambin, P. & Henrard, L., 13 Jan 2014, In: Physical Review. B, Condensed Matter and Materials Physics. 89, 4, 045407.

Research output: Contribution to journal › Article › peer-review

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Metamaterials for ultra-broadband super absorbers based on plasmon hybridization

Lobet, M. & Henrard, L., 2014, 2014 8th International Congress on Advanced Electromagnetic Materials in Microwaves and Optics, METAMATERIALS 2014. Institute of Electrical and Electronics Engineers Inc., p. 190-192 3 p. 6948642

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Morphological tunability of the plasmonic response: From hollow gold nanoparticles to gold nanorings

Prieto, M., Arenal, R., Henrard, L., Gomez, L., Sebastian, V. & Arruebo, M., 2014, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 118, 49, p. 28804-28811 8 p.

Research output: Contribution to journal › Article › peer-review

Multi-objective genetic algorithm for the optimization of a flat-plate solar thermal collector

Mayer, A., Gaouyat, L., Nicolay, D., Carletti, T. & Deparis, O., 2014, In: Optics Express. 22, 21, p. A1641-A1649

Research output: Contribution to journal › Article › peer-review

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Nonlinear optical molecular switches for alkali ion identification

Plaquet, A., Champagne, B. & Castet, F., 1 Jan 2014, In: Molecules. 19, 7, p. 10574-10586 13 p.

Research output: Contribution to journal › Article › peer-review

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Origin of the surface-induced first hyperpolarizability in the C ₆₀/SiO₂ system: SCC-DFTB insight

Nénon, S. & Champagne, B., 2 Jan 2014, In: Journal of Physical Chemistry Letters. 5, 1, p. 149-153 5 p.

Research output: Contribution to journal › Article › peer-review

Plasmon hybridization in pyramidal metamaterials: a route towards ultra-broadband absorption

Lobet, M., Lard, M., Sarrazin, M., Deparis, O. & Henrard, L., 2014, In: Optics Express. 22, p. 12678-12690 13 p.

Research output: Contribution to journal › Article › peer-review

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QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

Hidalgo Cardenuto, M. & Champagne, B., 2014, In: The Journal of chemical physics. 141, 23, 234104.

Research output: Contribution to journal › Article › peer-review

Quantum Mechanical Investigations on the Role of Neutral and Negatively Charged Enamine Intermediates in Organocatalyzed Reactions

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 15 Apr 2014, In: Chemical physics. 434, p. 30 - 36 7 p.

Research output: Contribution to journal › Article › peer-review

Resonant Raman spectra of molecules with diradical character: Multiconfigurational wavefunction investigation of neutral viologens

Romanova, J., Liégeois, V. & Champagne, B., 2014, In: Physical chemistry chemical physics : PCCP. 16, 39, p. 21721-31 11 p.

Research output: Contribution to journal › Article › peer-review

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Second-order nonlinear optical susceptibilities and refractive indices of organic crystals from a multiscale numerical simulation approach

Seidler, T., Stadnicka, K. & Champagne, B., 1 Oct 2014, In: Advanced Optical Materials. 2, 10, p. 1-7 7 p.

Research output: Contribution to journal › Article › peer-review

The two-body interaction potential in the STF tensor formalism: An application to binary asteroids

Compère, A. & Lemaitre, A., 2014, In: Celestial Mechanics & Dynamical Astronomy. 119, 3-4, p. 313-330 18 p.

Research output: Contribution to journal › Article › peer-review

Third-order nonlinear optical properties of one-dimensional open-shell molecular aggregates composed of phenalenyl radicals

Yoneda, K., Nakano, M., Fukuda, K., Matsui, H., Takamuku, S., Hirosaki, Y., Kubo, T., Kamada, K. & Champagne, B., 25 Aug 2014, In: Chemistry: A European Journal. 20, 35, p. 11129-11136 8 p.

Research output: Contribution to journal › Article › peer-review

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Updated constraints on large field hybrid inflation

Clesse, S. & Rekier, J., 27 Oct 2014, In: Physical Review D - Particles, Fields, Gravitation and Cosmology. 90, 8, 083527.

Research output: Contribution to journal › Article › peer-review

2013

Analyzing the vibrational signatures of thiophenol adsorbed on small gold clusters by DFT calculations

Feugmo, C. G. T. & Liégeois, V., 3 Jun 2013, In: ChemPhysChem. 14, 8, p. 1633-1645 13 p.

Research output: Contribution to journal › Article › peer-review

A possible mechanism to explain the lack of binary asteroids among the Plutinos

Compère, A., Farrelly, D., Lemaitre, A. & Hestroffer, D., 7 Oct 2013, In: Astronomy and Astrophysics. 558, A4.

Research output: Contribution to journal › Article › peer-review

Beta sheets with a twist: The conformation of helical polyisocyanopeptides determined by using vibrational circular dichroism

Schwartz, E., Liégeois, V., Koepf, M., Bodis, P., Cornelissen, J. J. L. M., Brocorens, P., Beljonne, D., Nolte, R. J. M., Rowan, A. E., Woutersen, S. & Champagne, B., 23 Sept 2013, In: Chemistry: A European Journal. 19, 39, p. 13168-13174 7 p.

Research output: Contribution to journal › Article › peer-review

Challenging compounds for calculating hyperpolarizabilities: P-quinodimethane derivatives

de Wergifosse, M., Wautelet, F., Champagne, B., Kishi, R., Fukuda, K., Matsui, H. & Nakano, M., 1 Jan 2013, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 117, 22, p. 4709-4715 7 p.

Research output: Contribution to journal › Article › peer-review

Effects of molecular charge density polarization on Χ(1) and Χ(2): A computational study of 2-methyl-4-nitroaniline (MNA) and 4-(N,N-dimethylamino) -3-acetamidonitrobenzene (DAN)

Seidler, T., Stadnicka, K. & Champagne, B., 1 Jan 2013, In: Proceedings of SPIE - The International Society for Optical Engineering. 8827, 88270Y, p. 1-11 12 p., 88270Y.

Research output: Contribution to journal › Article › peer-review

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Efficient modal-expansion discrete-dipole approximation: Application to the simulation of optical extinction and electron energy-loss spectroscopies

Guillaume, S.-O., De Abajo, F. J. G. & Henrard, L., 26 Dec 2013, In: Physical Review. B, Condensed Matter and Materials Physics. 88, 24, 10 p., 245439.

Research output: Contribution to journal › Article › peer-review

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Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory

Seidler, T., Stadnicka, K. & Champagne, B., 2013, In: The Journal of chemical physics. 139, 114105, 114105.

Research output: Contribution to journal › Article › peer-review

Layer Homogenization Method for Modeling Additive Color Effect in Natural Photonic Polycrystals --- The Case of Entimus imperialis Weevil

Mouchet, S., Vigneron, J.-P., Colomer, J.-F. & Deparis, O., Aug 2013, Progress in Electromagnetics Research Symposium. Vol. Stockholm 2013. p. 43-47 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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