All Outputs (709)

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.

Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones (2011)
Journal Article
Al Shaye, N., Benoit, D. M., Chavda, S., Coulbeck, E., Dingjan, M., Eames, J., & Yohannes, Y. (2011). Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry, 22(4), 413-438. https://doi.org/10.1016/j.tetasy.2011.02.022

The kinetic, mutual and parallel resolution of a series of structurally related active esters derived from 2-phenylpropanoic acid using a combination of quasi-enantiomeric oxazolidin-2-ones is discussed.

Continuously tuneable optical filters from self-assembled block copolymer blends (2011)
Journal Article
Parnell, A. J., Pryke, A., Mykhaylyk, O. O., Howse, J. R., Adawi, A. M., Terrill, N. J., & Fairclough, J. P. A. (2011). Continuously tuneable optical filters from self-assembled block copolymer blends. Soft matter, 7(8), 3721. https://doi.org/10.1039/c0sm01320j

We demonstrate that two symmetric high molecular weight diblock copolymers, of differing molecular weights, can be blended together and subsequently shear aligned to form one photonic structure without macrophase separation. The lameller period depen... Read More about Continuously tuneable optical filters from self-assembled block copolymer blends.

Electronic transport in conducting polymer nanowire array devices (2011)
Journal Article
Kemp, N. T., Newbury, R., Cochrane, J. W., & Dujardin, E. (2011). Electronic transport in conducting polymer nanowire array devices. Nanotechnology, 22(10), Article ARTN 105202. https://doi.org/10.1088/0957-4484/22/10/105202

We report on the temperature dependent conductivity and current-voltage (I-V) properties of novel polyaniline nanowire array devices. Below 60 K, I-V measurements show a transition to non-linear behaviour, leading to the onset at 30 K of a threshold... Read More about Electronic transport in conducting polymer nanowire array devices.

Novel antenna-integrated photodiodes with strained absorbers designed for use as terahertz sources (2011)
Journal Article
Henning, I. D., Adams, M. J., Vaughan, M., Abraham, T., Sun, Y., Dyson, A., …Firth, R. J. (2011). Novel antenna-integrated photodiodes with strained absorbers designed for use as terahertz sources. IEEE Journal of Selected Topics in Quantum Electronics, 17(1), 202-209. https://doi.org/10.1109/jstqe.2010.2049196

We present experimental results on the performance of antenna-integrated photodiodes intended for use as photomixers to provide a tunable broadband source of terahertz (THz) radiation. In a balanced strain-absorber structure, we show that the introdu... Read More about Novel antenna-integrated photodiodes with strained absorbers designed for use as terahertz sources.

Ordered materials for organic electronics and photonics (2010)
Journal Article
O’Neill, M., & Kelly, S. M. (2011). Ordered materials for organic electronics and photonics. Advanced materials, 23(5), 566-584. https://doi.org/10.1002/adma.201002884

We present a critical review of semiconducting/light emitting, liquid crystalline materials and their use in electronic and photonic devices such as transistors, photovoltaics, OLEDs and lasers. We report that annealing from the mesophase improves th... Read More about Ordered materials for organic electronics and photonics.

Controlling the micellar morphology of binary PEO-PCL block copolymers in water-THF through controlled blending (2010)
Journal Article
Schuetz, P., Greenall, M. J., Bent, J., Furzeland, S., Atkins, D., Butler, M. F., …Buzza, D. M. A. (2011). Controlling the micellar morphology of binary PEO-PCL block copolymers in water-THF through controlled blending. Soft matter, 7(2), 749-759. https://doi.org/10.1039/c0sm00938e

We study both experimentally and theoretically the self-assembly of binary polycaprolactone-polyethylene oxide (PCL-PEO) block copolymers in dilute solution, where self-assembly is triggered by changing the solvent from the common good solvent THF to... Read More about Controlling the micellar morphology of binary PEO-PCL block copolymers in water-THF through controlled blending.

Vibrations of a single adsorbed organic molecule: anharmonicity matters! (2010)
Journal Article
Ulusoy, I. S., Scribano, Y., Benoit, D. M., Tschetschetkin, A., Maurer, N., Koslowski, B., & Ziemann, P. (2011). Vibrations of a single adsorbed organic molecule: anharmonicity matters!. Physical chemistry chemical physics : PCCP, 13(2), 612-618. https://doi.org/10.1039/c0cp01289k

Vibrational spectroscopy is a powerful tool to identify molecules and to characterise their chemical state. Inelastic electron tunnelling spectroscopy (IETS) combined with scanning tunnelling microscopy (STM) allows the application of vibrational ana... Read More about Vibrations of a single adsorbed organic molecule: anharmonicity matters!.

A one-dimensional photonic-crystal nanocavity incorporating a fluorescent molecular dye (2010)
Journal Article
Murshidy, M. M., Adawi, A. M., Fry, P. W., & Lidzey, D. G. (2010). A one-dimensional photonic-crystal nanocavity incorporating a fluorescent molecular dye. Applied physics letters, 97(15), 153303. https://doi.org/10.1063/1.3497647

We model the optical properties of a SiN based one-dimensional waveguide photonic crystal nanocavity with three tapered air holes as a function of the photonic crystal mirror fill factor using finite difference time domain calculations. We show that... Read More about A one-dimensional photonic-crystal nanocavity incorporating a fluorescent molecular dye.

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis (2010)
Journal Article
Scribano, Y., Lauvergnat, D. M., & Benoit, D. M. (2010). Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis. The Journal of chemical physics, 133(9), 094103 - 0. https://doi.org/10.1063/1.3476468

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining th... Read More about Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

Optical properties of light-emitting nematic liquid crystals: A joint experimental and theoretical study (2010)
Journal Article
Liedtke, A., O'Neill, M., Kelly, S. M., Kitney, S. P., van Averbeke, B., Boudard, P., …Cornil, J. (2010). Optical properties of light-emitting nematic liquid crystals: A joint experimental and theoretical study. Journal of Physical Chemistry B, 114(37), 11975-11982. https://doi.org/10.1021/jp104280w

Semiempirical quantum-chemical calculations are used to simulate the optical properties of a series of green light-emitting nematic liquid crystals containing fluorene, thiophene, or thienothiophene groups with solid-state photoluminescence quantum e... Read More about Optical properties of light-emitting nematic liquid crystals: A joint experimental and theoretical study.

Nanotrench for nano and microparticle electrical interconnects (2010)
Journal Article
Dayen, J., Faramarzi, V., Pauly, M., Kemp, N. T., Barbero, M., Pichon, B. P., …Doudin, B. (2010). Nanotrench for nano and microparticle electrical interconnects. Nanotechnology, 21(33), Article 335303. https://doi.org/10.1088/0957-4484/21/33/335303

We present a simple and versatile patterning procedure for the reliable and reproducible fabrication of high aspect ratio (10 4 ) electrical interconnects that have separation distances down to 20 nm and lengths of several hundreds of microns. The pr... Read More about Nanotrench for nano and microparticle electrical interconnects.

Hyperspectral imaging with scanning near-field optical microscopy: applications in plasmonics (2010)
Journal Article
Bouillard, J. S., Vilain, S., Dickson, W., & Zayats, A. V. (2010). Hyperspectral imaging with scanning near-field optical microscopy: applications in plasmonics. Optics express, 18(16), 16513-16519. https://doi.org/10.1364/OE.18.016513

We present the realisation of near-field spectroscopic measurements with fibre-tip-based scanning near-field microscopy. It allows the simultaneous acquisition of near-field images in a broad spectral range (400 nm to 1000 nm), thus recovering local... Read More about Hyperspectral imaging with scanning near-field optical microscopy: applications in plasmonics.

Transmission properties of plasmonic metamaterial quantum cascade lasers (2010)
Journal Article
Austin, D., Mullin, N., Bismuto, A., Luxmoore, I., Adawi, A. M., Revin, D. G., …Wilson, L. R. (2010). Transmission properties of plasmonic metamaterial quantum cascade lasers. IEEE Photonics Technology Letters, 22(16), 1217-1219. https://doi.org/10.1109/LPT.2010.2052595

We report the results of transmission experiments performed on hybridized plasmonic metamaterial quantum cascade lasers. This device was formed by etching an array of split ring resonators (SRRs) onto the gold coated facet of a laser. Broadband midin... Read More about Transmission properties of plasmonic metamaterial quantum cascade lasers.

VUV 157 nm laser ablation of composite structures (2010)
Journal Article
Cockcroft, S., Walton, C. D., & Zakaria, R. (2010). VUV 157 nm laser ablation of composite structures. Applied physics. A, Materials science & processing, 101(2), 379-383. https://doi.org/10.1007/s00339-010-5831-9

We report on the laser ablation of composite prismatic structures using a vacuum ultraviolet (VUV) 157 nm F 2 laser. Polycarbonate and CR-39 substrates have been intentionally seeded with silver wires and silicon carbide whiskers respectively. The s... Read More about VUV 157 nm laser ablation of composite structures.

An optical nanocavity incorporating a fluorescent organic dye having a high quality factor (2010)
Journal Article
Adawi, A. M., Fry, P. W., Lidzey, D. G., & Murshidy, M. M. (2010). An optical nanocavity incorporating a fluorescent organic dye having a high quality factor. ACS Nano, 4(6), 3039-3044. https://doi.org/10.1021/nn1001479

We have fabricated an L3 optical nanocavity operating at visible wavelengths that is coated with a thin-film of a fluorescent molecular-dye. The cavity was directly fabricated into a pre-etched, free-standing silicon-nitride (SIN) membrane and had a... Read More about An optical nanocavity incorporating a fluorescent organic dye having a high quality factor.

Optical transmission of periodic annular apertures in metal film on high-refractive index substrate: The role of the nanopillar shape (2010)
Journal Article
Bouillard, J. S., Einsle, J., Dickson, W., Rodrigo, S. G., Carretero-Palacios, S., Martin-Moreno, L., …Zayats, A. V. (2010). Optical transmission of periodic annular apertures in metal film on high-refractive index substrate: The role of the nanopillar shape. Applied physics letters, 96(20), Article 201101. https://doi.org/10.1063/1.3427390

The influence of annular aperture parameters on the optical transmission through arrays of coaxial apertures in a metal film on high refractive index substrates has been investigated experimentally and numerically. It is shown that the transmission r... Read More about Optical transmission of periodic annular apertures in metal film on high-refractive index substrate: The role of the nanopillar shape.

Obtaining Effective Pair Potentials in Colloidal Monolayers Using a Thermodynamically Consistent Inversion Scheme (2010)
Journal Article
Law, A. D., & Buzza, D. M. A. (2010). Obtaining Effective Pair Potentials in Colloidal Monolayers Using a Thermodynamically Consistent Inversion Scheme. Langmuir : the ACS journal of surfaces and colloids, 26(10), 7107-7116. https://doi.org/10.1021/la9037233

The structure and stability of colloidal monolayers depends crucially on the effective pair interaction potential u(r) between colloidal particles. In this study, we construct a novel method for extracting u(r) from the two-dimensional (2D) radial di... Read More about Obtaining Effective Pair Potentials in Colloidal Monolayers Using a Thermodynamically Consistent Inversion Scheme.

The optical properties of hybrid organic-inorganic L3 nanocavities (2010)
Journal Article
Murshidy, M. M., Adawi, A. M., Fry, P. W., Whittaker, D. M., & Lidzey, D. G. (2010). The optical properties of hybrid organic-inorganic L3 nanocavities. Journal of the Optical Society of America B, 27(2), 215-221. https://doi.org/10.1364/JOSAB.27.000215

We report the fabrication of L3 nanocavities defined into a free-standing silicon nitride (SiN) membrane coated with a thin (10 nm) film of fluorescent red-emitting conjugated polymer. We find that structures both with and without the conjugated poly... Read More about The optical properties of hybrid organic-inorganic L3 nanocavities.

Rationalising the vibrational spectra of biomolecules using atomistic simulations (2009)
Journal Article
Benoit, D. M. (2009). Rationalising the vibrational spectra of biomolecules using atomistic simulations. Frontiers in Bioscience, 14(11), 4229-4241. https://doi.org/10.2741/3525

This review presents an account of the recent developments in the use of atomistic simulations to predict vibrational spectra of biomolecules. I give an overview of the concepts used in the various theoretical vibrational models and discuss their rel... Read More about Rationalising the vibrational spectra of biomolecules using atomistic simulations.