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An avatar-based help system for web-portals (2011)
Journal Article
Lang, H., Mosch, C., Boegel, B., Minker, W., & Benoit, D. M. (2011). An avatar-based help system for web-portals. Lecture notes in computer science, 6762(PART 2), 537-546. https://doi.org/10.1007/978-3-642-21605-3_59

In this paper we present an avatar-based help system for web-portals that should provide various kinds of user assistance. Along with helping users on individual elements of a web page, it is also capable to offer step-by-step guidance supporting use... Read More about An avatar-based help system for web-portals.

Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods (2011)
Journal Article
Kuepper, K., Benoit, D. M., Wiedwald, U., Mögele, F., Meyering, A., Neumann, M., …Ziemann, P. (2011). Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods. Journal of physical chemistry. C, 115(50), 25030-25039. https://doi.org/10.1021/jp2069804

We investigate two planar complexes MnNi and CoNi (see Scheme 1) by X-ray photoelec- tron spectroscopy (XPS) and ultralow-temperature X-ray magnetic circular dichroism (XMCD). In this way the valence states as well as the presence of uncompensated ma... Read More about Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods.

Optically-programmable nonlinear photonic component for dielectric-loaded plasmonic circuitry (2011)
Journal Article
Krasavin, A. V., Randhawa, S., Bouillard, J. S., Renger, J., Quidant, R., & Zayats, A. V. (2011). Optically-programmable nonlinear photonic component for dielectric-loaded plasmonic circuitry. Optics express, 19(25), 25222-25229. https://doi.org/10.1364/OE.19.025222

We demonstrate both experimentally and numerically a compact and efficient, optically tuneable plasmonic component utilizing a surface plasmon polariton ring resonator with nonlinearity based on trans-cis isomerization in a polymer material. We obser... Read More about Optically-programmable nonlinear photonic component for dielectric-loaded plasmonic circuitry.

Temperature dependence of the upper-branch polariton population in an organic semiconductor microcavity (2011)
Journal Article
Coles, D. M., Michetti, P., Clark, C., Adawi, A. M., & Lidzey, D. G. (2011). Temperature dependence of the upper-branch polariton population in an organic semiconductor microcavity. Physical review B: Condensed matter and materials physics, 84(20), 205214-1 - 205214-8. https://doi.org/10.1103/PhysRevB.84.205214

We explore the distribution of polaritons along the upper polariton branch of a strongly coupled organic-semiconductor microcavity as a function of temperature following nonresonant optical excitation. Measurements of polariton emission from a high-f... Read More about Temperature dependence of the upper-branch polariton population in an organic semiconductor microcavity.

Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies (2011)
Journal Article
Domin, D., & Benoit, D. M. (2011). Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies. Chemphyschem, 12(17), 3383-3391. https://doi.org/10.1002/cphc.201100499

Four common parametrisations of spin-component-scaled second-order Møller–Plesset (MP2) theory are benchmarked by calculating the anharmonic vibrational frequencies of a test suite consisting of eighteen diatomic and five small molecules. Of the four... Read More about Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies.

Hybrid FIB milling strategy for the fabrication of plasmonic nanostructures on semiconductor substrates (2011)
Journal Article
Einsle, J. F., Bouillard, J. S., Dickson, W., & Zayats, A. V. (2011). Hybrid FIB milling strategy for the fabrication of plasmonic nanostructures on semiconductor substrates. Nanoscale Research Letters, 6(1), Article 572. https://doi.org/10.1186/1556-276X-6-572

The optical properties of plasmonic semiconductor devices fabricated by focused ion beam (FIB) milling deteriorate because of the amorphisation of the semiconductor substrate. This study explores the effects of combining traditional 30 kV FIB milling... Read More about Hybrid FIB milling strategy for the fabrication of plasmonic nanostructures on semiconductor substrates.

Hierarchical formation of bulgeless galaxies - II. Redistribution of angular momentum via galactic fountains: Bulgeless discs II (2011)
Journal Article
Brook, C. B., Stinson, G., Gibson, B. K., Roškar, R., Wadsley, J., & Quinn, T. (2012). Hierarchical formation of bulgeless galaxies - II. Redistribution of angular momentum via galactic fountains: Bulgeless discs II. Monthly notices of the Royal Astronomical Society, 419(1), 771-779. https://doi.org/10.1111/j.1365-2966.2011.19740.x

Within a fully cosmological hydrodynamical simulation, we form a galaxy which rotates at 140 kms-1, and it is characterized by two loose spiral arms and a bar, indicative of a Hubble-type SBc/d galaxy. We show that our simulated galaxy has no classic... Read More about Hierarchical formation of bulgeless galaxies - II. Redistribution of angular momentum via galactic fountains: Bulgeless discs II.

Momentum relaxation due to polar optical phonons in AlGaN/GaN heterostructures (2011)
Journal Article
Zhang, J., Zhang, J., Dyson, A., & Ridley, B. K. (2011). Momentum relaxation due to polar optical phonons in AlGaN/GaN heterostructures. Physical review B: Condensed matter and materials physics, 84(15), Article ARTN 155310. https://doi.org/10.1103/PhysRevB.84.155310

Using the dielectric continuum (DC) model, momentum relaxation rates are calculated for electrons confined in quasi-two-dimensional (quasi-2D) channels of AlGaN/GaN heterostructures. Particular attention is paid to the effects of half-space and inter... Read More about Momentum relaxation due to polar optical phonons in AlGaN/GaN heterostructures.

The structure and melting transition of two-dimensional colloidal alloys (2011)
Journal Article
Law, A. D., Horozov, T. S., & Buzza, D. M. A. (2011). The structure and melting transition of two-dimensional colloidal alloys. Soft matter, 7(19), 8923-8931. https://doi.org/10.1039/c1sm05446e

We study theoretically the structure and melting transition of two-dimensional (2D) binary mixtures of colloidal particles interacting via a dipole-dipole potential. Using a lattice sum method, we find that at zero temperature (T = 0) the system form... Read More about The structure and melting transition of two-dimensional colloidal alloys.

Spectroscopy and single-molecule emission of a fluorene-terthiophene oligomer (2011)
Journal Article
Khalil, G. E., Adawi, A. M., Robinson, B., Cadby, A. J., Tsoi, W. C., Kim, J., …Lidzey, D. G. (2011). Spectroscopy and single-molecule emission of a fluorene-terthiophene oligomer. Journal of Physical Chemistry B, 115(42), 12028-12035. https://doi.org/10.1021/jp206368g

We study the thiophene-based oligomer poly[2,7-(9,9-bis(2′-ethylhexyl)fluorene)-alt-2,5-terthiophene] (PF3T) in solution and when dispersed at low concentration into a polynorbornene matrix. We find that at high concentration in solution the 0–0 elec... Read More about Spectroscopy and single-molecule emission of a fluorene-terthiophene oligomer.

A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition (2011)
Journal Article
Benoit, D. M., Ectors, P., Duchstein, P., Breu, J., & Zahn, D. (2011). A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition. Chemical Physics Letters, 514(4-6), 274-277. https://doi.org/10.1016/j.cplett.2011.08.071

We present a molecular simulation study dedicated to the manifold of benzamide crystal structures. Along this line, a new polymorph (IV) is identified and structurally characterized. The new polymorph exhibits the same hydrogen bonded network as the... Read More about A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition.

Light extraction beyond total internal reflection using one-dimensional plasmonic crystals (2011)
Journal Article
McCarron, R., O'Connor, D., Bouillard, J. S., Dickson, W., & Zayats, A. V. (2011). Light extraction beyond total internal reflection using one-dimensional plasmonic crystals. Applied physics letters, 99(8), Article 081106. https://doi.org/10.1063/1.3628330

We demonstrate the application of plasmonic crystals for extracting light trapped in the substrate due to total internal reflection (TIR). The broadband transmission properties of one-dimensional plasmonic crystals have been investigated, both experi... Read More about Light extraction beyond total internal reflection using one-dimensional plasmonic crystals.

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces (2011)
Journal Article
Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation... Read More about Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces.

Controlling the self-assembly of binary copolymer mixtures in solution through molecular architecture (2011)
Journal Article
McLeish, T. C. B., Butler, M. F., Buzza, D. M. A., Atkins, D., Furzeland, S., Schuetz, P., & Greenall, M. J. (2011). Controlling the self-assembly of binary copolymer mixtures in solution through molecular architecture. Macromolecules, 44(13), 5510-5519. https://doi.org/10.1021/ma2008546

We present a combined experimental and theoretical study on the role of copolymer architecture in the self-assembly of binary PEO-PCL mixtures in water-THF and show that altering the chain geometry and composition of the copolymers can control the fo... Read More about Controlling the self-assembly of binary copolymer mixtures in solution through molecular architecture.

Vibrationally assisted polariton-relaxation processes in strongly coupled organic-semiconductor microcavities (2011)
Journal Article
Coles, D. M., Michetti, P., Clark, C., Tsoi, W. C., Adawi, A. M., Kim, J. S., & Lidzey, D. G. (2011). Vibrationally assisted polariton-relaxation processes in strongly coupled organic-semiconductor microcavities. Advanced Functional Materials, 21(19), 3691-3696. https://doi.org/10.1002/adfm.201100756

If a semiconductor with an electronic transition that approximates a two-level system is placed within an optical cavity, strong coupling can occur between the confined photons and the semiconductor excitons. This coupling can result in the formation... Read More about Vibrationally assisted polariton-relaxation processes in strongly coupled organic-semiconductor microcavities.

Ultrafast polariton relaxation dynamics in an organic semiconductor microcavity (2011)
Journal Article
Virgili, T., Coles, D., Adawi, A. M., Clark, C., Michetti, P., Rajendran, S. K., …Lidzey, D. G. (2011). Ultrafast polariton relaxation dynamics in an organic semiconductor microcavity. Physical review B: Condensed matter and materials physics, 83(24), 245309. https://doi.org/10.1103/PhysRevB.83.245309

We study an organic semiconductor microcavity operating in the strong-coupling regime using fs pump-probe spectroscopy. By probing the induced absorption associated with the one-exciton to two-exciton transition, we are able to characterize the time-... Read More about Ultrafast polariton relaxation dynamics in an organic semiconductor microcavity.

Heteronanojunctions with atomic size control using a lab-on-chip electrochemical approach with integrated microfluidics (2011)
Journal Article
Popa, P. L., Dalmas, G., Faramarzi, V., Dayen, J. F., Majjad, H., Kemp, N. T., & Doudin, B. (2011). Heteronanojunctions with atomic size control using a lab-on-chip electrochemical approach with integrated microfluidics. Nanotechnology, 22(21), 215302. https://doi.org/10.1088/0957-4484/22/21/215302

A versatile tool for electrochemical fabrication of heteronanojunctions with nanocontacts made of a few atoms and nanogaps of molecular spacing is presented. By integrating microfluidic circuitry in a lab-on-chip approach, we keep control of the elec... Read More about Heteronanojunctions with atomic size control using a lab-on-chip electrochemical approach with integrated microfluidics.

Two-dimensional colloidal alloys (2011)
Journal Article
Law, A. D., Buzza, D. M. A., & Horozov, T. S. (2011). Two-dimensional colloidal alloys. Physical review letters, 106(12), Article ARTN 128302. https://doi.org/10.1103/physrevlett.106.128302

We study the structure of mixed monolayers of large (3μm diameter) and small (1μm diameter) very hydrophobic silica particles at an octane-water interface as a function of the number fraction of small particles ξ. We find that a rich variety of two-d... Read More about Two-dimensional colloidal alloys.

Magnetoresistance signature of resonant states in electromigrated Ni nanocontacts (2011)
Journal Article
Beaufrand, J. B., Dayen, J. F., Kemp, N. T., Sokolov, A., & Doudin, B. (2011). Magnetoresistance signature of resonant states in electromigrated Ni nanocontacts. Applied physics letters, 98(14), 142504-1 - 142504-3. https://doi.org/10.1063/1.3576939

Fundamental insight is reported into magnetoresistance properties of ballistic-type atomic size Ni nanojunctions obtained at low temperatures. Feedback-controlled electromigration was used to reveal the ballistic nature of the transport and stabilize... Read More about Magnetoresistance signature of resonant states in electromigrated Ni nanocontacts.

Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde (2011)
Journal Article
Wong, S. Y. Y., Benoit, D. M., Lewerenz, M., Brown, A., & Roy, P. (2011). Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde. The Journal of chemical physics, 134(9), Article 094110. https://doi.org/10.1063/1.3553179

We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibrational energy levels of molecular systems in the context of the semiclassical initial value representation (SC-IVR). A relatively low level of electr... Read More about Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.