consortium des équipements de calcul intensif

2016

Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene–Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration

Chevallier, F., Charlot, M., Mongin, F., Champagne, B., Franz, E., Clays, K. & Blanchard-Desce, M., 15 Dec 2016, In: ChemPhysChem. 17, 24, p. 4090-4101 12 p.

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

Tuning the Plasmonic Response up: Hollow Cuboid Metal Nanostructures

Genç, A., Patarroyo, J., Sancho-Parramon, J., Arenal, R., Duchamp, M., Gonzalez, E. E., Henrard, L., Bastús, N. G., Dunin-Borkowski, R. E., Puntes, V. F. & Arbiol, J., 18 May 2016, In: ACS Photonics. 3, 5, p. 770-779 10 p.

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

Unraveling the Concerted Reaction Mechanism of the Noncatalyzed Mukaiyama Reaction between C,O,O‐Tris(trimethylsilyl)ketene Acetal and Aldehydes Using Density Functional Theory

Hadj Mohamed, S., Trabelsi, M. & Champagne, B., 2016, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 120, p. 5649 5657 p.

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

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ZIF-8 as Nonlinear Optical Material: Influence of Structure and Synthesis

Van Cleuvenbergen, S., Stassen, I., Gobechiya, E., Zhang, Y., Markey, K., De Vos, D. E., Kirschhock, C., Champagne, B., Verbiest, T. & Van Der Veen, M. A., 10 May 2016, In: Chemistry of Materials. 28, 9, p. 3203-3209 7 p.

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

2015

A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions

Naome, A., Laaksonen, A. & Vercauteren, D. P., 9 Jun 2015, In: Journal of Chemical Theory and Computation. 11, 6, p. 2813-2826 14 p.

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

A fair comparison between ultrathin crystalline-silicon solar cells with either periodic or correlated disorder inverted pyramid textures

Muller, J., Herman, A., Mayer, A. & Deparis, O., 1 Jun 2015, In: Optics Express. 23, 11, p. A657-A670

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

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An eigenvector–expansion method for localized plasmon modes: Application to extinction and electron energy loss spectra of isolated and coupled metallic nanoparticles

Guillaume, S. O., García de Abajo, F. J. & Henrard, L., 1 Jan 2015, In: NATO Science for Peace and Security Series B: Physics and Biophysics. 68, p. 501-502 2 p.

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

Dependence of the Raman spectrum characteristics on the number of layers and stacking orientation in few-layer graphene

Bayle, M., Reckinger, N., Huntzinger, J.-R., Felten, A., Bakaraki, A., Landois, P., Colomer, J.-F., Henrard, L., Zahab, A.-A., Sauvajol, J.-L. & Paillet, M., 1 Nov 2015, In: Physica Status Solidi. B : Basic Research. 252, 11, p. 2375-2379 5 p.

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

Electronic interaction between nitrogen atoms in doped graphene

Tison, Y., Lagoute, J., Repain, V., Chacon, C., Girard, Y., Joucken, F., Sharma, D., Rousset, S., Henrard, L., Amara, H., Ghedjatti, A. & Ducastelle, F., 2015, In: ACS nano. 9, 1, p. 670-678 9 p.

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

Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome

Quertinmont, J., Champagne, B., Castet, F. & Hidalgo Cardenuto, M., 28 May 2015, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 119, 21, p. 5496-5503 8 p.

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

Fluorination as an effective tool to increase the open-circuit voltage and charge carrier mobility of organic solar cells based on poly(cyclopenta[2,1-b:3,4-b′]dithiophene-alt-quinoxaline) copolymers

Verstappen, P., Kesters, J., Vanormelingen, W., Heintges, G. H. L., Drijkoningen, J., Vangerven, T., Marin, L., Koudjina, S., Champagne, B., Manca, J., Lutsen, L., Vanderzande, D. & Maes, W., 14 Feb 2015, In: Journal of Materials Chemistry A. 3, 6, p. 2960-2970 11 p.

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

Formation and Structural, Energetic and Dynamic Properties of Cyclodextrin Host Tubes and Included Guest Molecules

Staelens, N., Leherte, L. & Vercauteren, D. P., 2015, In: Supramolecular Chemistry. 27, p. 90-109 21 p.

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

Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics

de Wergifosse, M., Castet, F. & Champagne, B., 21 May 2015, In: The Journal of chemical physics. 142, 19, 194102.

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

From carbon atom to graphene on cu(111): An ab-initio study

Chanier, T. & Henrard, L., 2015, In: European Physical Journal B. 88, 2, p. 1-5 5 p.

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Inelastic electron tunneling of C₆₀ on gold surfaces from first-principles calculations

Ségerie, A., Liégeois, V. & Champagne, B., Jan 2015, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 119, 1, p. 803-818 16 p.

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

Modeling additive color effect in natural photonic polycrystals using the layer homogenization method: The case of the diamond weevil

Mouchet, S., Vigneron, J. P., Colomer, J. F. & Deparis, O., 2015, In: NATO Science for Peace and Security Series B: Physics and Biophysics. 68, p. 541-542 2 p.

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

Modeling of structural, energetic, and dynamic properties of few-atom silver clusters embedded in polynucleotide strands by using molecular dynamics

Staelens, N., Leherte, L., Champagne, B. & Vercauteren, D. P., 2 Feb 2015, In: ChemPhysChem. 16, 2, p. 360-369 10 p.

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

Multiscale simulations of the early stages of the growth of graphene on copper

Gaillard, P., Chanier, T., Henrard, L., Moskovkin, P. & Lucas, S., 2015, In: Surface Science. 637-638, p. 11-18 8 p., 20440.

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

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N-acyl-dithieno[3,2-b2',3'-d]pyrrole-based low bandgap copolymers affording improved open-circuit voltages and efficiencies in polymer solar cells

Kesters, J., Verstappen, P., Vanormelingen, W., Drijkoningen, J., Vangerven, T., Devisscher, D., Marin, L., Champagne, B., Manca, J., Lutsen, L., Vanderzande, D. & Maes, W., 2015, In: Solar Energy Materials and Solar Cells. 136, p. 70-77 8 p.

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

Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile

Louant, O., Champagne, B. & Liégeois, V., 29 Jun 2015, In: Chemical Physics Letters. 634, p. 249-254 6 p.

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

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On the Modularity of the Intrinsic Flexibility of the μ Opioid Receptor: A Computational study

Fossépré, M., Leherte, L., Laaksonen, A. & Vercauteren, D. P., 2015, In: PLoS ONE. 9, 12, 29 p., e115856.

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

Optimization by a genetic algorithm of the light-extraction efficiency of a GaN light-emitting diode

Mayer, A. & Bay, A., 2015, In: Journal of Optics. 17, 2, p. 025002 7 p.

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

Open Access

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Photonic nanostructures for advanced light trapping in thin crystalline silicon solar cells

Trompoukis, C., Abdo, I., Cariou, R., Cosme, I., Chen, W., Deparis, O., Dmitriev, A., Drouard, E., Foldyna, M., Garcia-Caurel, E., Gordon, I., Heidari, B., Herman, A., Lalouat, L., Lee, K. D., Liu, J., Lodewijks, K., Mandorlo, F., Massiot, I. & Mayer, A. & 11 others, Mijkovic, V., Muller, J., Orobtchouk, R., Poulain, G., Prod'Homme, P., Roca I Cabarrocas, P., Seassal, C., Poortmans, J., Mertens, R., El Daif, O. & Depauw, V., 2015, In: Physica Status Solidi. A, Applications and Materials Science. 212, 1, p. 140-155 16 p.

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

Pigment violet 19-a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

Champagne, B., Liégeois, V. & Zutterman, F., 4 Feb 2015, In: Photochemical and Photobiological Sciences. 14, 2, p. 444-456 13 p.

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

PPV Polymerization through the Gulch Route: Diradical Character of Monomers

Nikolic, J. D., Wouters, S., Romanova, J., Shimizu, A., Champagne, B., Junkers, T., Vanderzande, D., Van Neck, D., Waroquier, M., Van Speybroeck, V. & Catak, S., 21 Dec 2015, In: Chemistry: A European Journal. 21, 52, p. 19176-19185 10 p.

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

Open Access

Quantum vacuum photon modes and superhydrophobicity

Dellieu, L., Deparis, O., Muller, J. & Sarrazin, M., 14 Jan 2015, In: Physical review letters. 114, 2, 5 p., 024501.

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Robust electromagnetic absorption by graphene/polymer heterostructures

Lobet, M., Reckinger, N., Henrard, L. & Lambin, P., 17 Jul 2015, In: Nanotechnology. 26, 28, 9 p., 285702.

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

13 Downloads (Pure)

Systematic Hierarchical Coarse-Graining with the Inverse Monte Carlo Method

Lyubartsev, A. P., Naome, A., Vercauteren, D. P. & Laaksonen, A., 28 Dec 2015, In: The Journal of chemical physics. 143, 24, 8 p., 243120.

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

The Fourier Space Restricted Hartree-Fock Method for the Electronic Structure Calculation of One-Dimensionally Periodic Systems

Fripiat, J. G., Champagne, B. & Harris, F. E., 2015, In: Advances in Quantum Chemistry. 71

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Theoretical investigation of vibrational sum-frequency generation signatures of functionalized H-Si(111)

Tetsassi Feugmo, C. G., Liégeois, V. & Champagne, B., 12 Feb 2015, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 119, 6, p. 3180-3191 12 p.

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

Transport regimes in nitrogen-doped carbon nanotubes: Perfect order, semi-random, and random disorder cases

Khalfoun, H., Lherbier, A., Lambin, P., Henrard, L. & Charlier, J.-C., 20 Jan 2015, In: Physical Review. B, Condensed Matter and Materials Physics. 91, 3, 8 p., 035428.

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Which charge definition for describing the crystal polarizing field and the v(1) and v(2) of organic crystals?

Seidler, T. & Champagne, B., 2015, In: Physical Chemistry Chemical Physics.

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

2014

Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field - Determination of the absolute molecular configuration

Champagne, B. & Quinet, O., 16 Aug 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1405-1408 4 p.

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

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

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