All Outputs (14)

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.

Statistical properties of Hα flares in relation to sunspots and active regions in the cycle 23 (2009)
Journal Article
Zharkov, S. I., & Zharkova, V. V. (2011). Statistical properties of Hα flares in relation to sunspots and active regions in the cycle 23. Journal of atmospheric and solar-terrestrial physics, 73(2-3), 264-270. https://doi.org/10.1016/j.jastp.2009.11.010

The statistical properties of Hα flare occurrences compared with those of sunspot and active region areas in the cycle 23. The flare numbers in the cycle 23 of all significances and locations were obtained from the Solar Geophysical Data (SGD) and th... Read More about Statistical properties of Hα flares in relation to sunspots and active regions in the cycle 23.

Determination of interaction potentials of colloidal monolayers from the inversion of pair correlation functions: A two-dimensional predictor-corrector method (2009)
Journal Article
Law, A. D., & Buzza, D. M. A. (2009). Determination of interaction potentials of colloidal monolayers from the inversion of pair correlation functions: A two-dimensional predictor-corrector method. The Journal of chemical physics, 131(9), 094704 - 094704. https://doi.org/10.1063/1.3216568

The structure and stability of colloidal monolayers depend crucially on the effective pair potential u (r) between colloidal particles. In this paper, we develop a two-dimensional (2D) predictor-corrector method for extracting u (r) from the pair cor... Read More about Determination of interaction potentials of colloidal monolayers from the inversion of pair correlation functions: A two-dimensional predictor-corrector method.

The origin of the light distribution in spiral galaxies (2009)
Journal Article
Sanchez-Blazquez, P., Courty, S., Gibson, B. K., & Brook, C. B. (2009). The origin of the light distribution in spiral galaxies. Monthly notices of the Royal Astronomical Society, 398(2), 591-606. https://doi.org/10.1111/j.1365-2966.2009.15133.x

We analyse a high-resolution, fully cosmological, hydrodynamical disc galaxy simulation, to study the source of the double-exponential light profiles seen in many stellar discs, and the effects of stellar radial migration upon the spatiotemporal evol... Read More about The origin of the light distribution in spiral galaxies.

Micelle Formation in Block Copolymer/Homopolymer Blends: Comparison of Self-Consistent Field Theory with Experiment and Scaling Theory (2009)
Journal Article
Greenall, M. J., Buzza, M., & McLeish, T. C. B. (2009). Micelle Formation in Block Copolymer/Homopolymer Blends: Comparison of Self-Consistent Field Theory with Experiment and Scaling Theory. Macromolecules, 42(15), 5873 - 5880. https://doi.org/10.1021/ma9000594

We present a self-consistent Field theory (SCFT) Study of spherical micelle formation in a blend of poly(styrene-butadiene) diblocks and homopolystyrene. The micelle core radii, corona thicknesses, and critical micelle concentrations are calculated a... Read More about Micelle Formation in Block Copolymer/Homopolymer Blends: Comparison of Self-Consistent Field Theory with Experiment and Scaling Theory.

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine (2009)
Journal Article
Respondek, I., & Benoit, D. M. (2009). Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine. The Journal of chemical physics, 131(5), 054109. https://doi.org/10.1063/1.3193708

We introduce a fast degeneracy-corrected vibrational second-order Møller-Plesset (fast-DCVMP2) method to compute anharmonic vibrational spectra of large molecules where the computational cost of the full potential energy surface is high. We examine t... Read More about Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study (2009)
Journal Article
Künzel, D., Markert, T., Groß, A., & Benoit, D. M. (2009). Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study. Physical chemistry chemical physics : PCCP, 11(39), 8867-8878. https://doi.org/10.1039/b907443k

Host-guest networks formed by ordered organic layers are promising candidates for applications in molecular storage and quantum computing. We have studied 2-dimensionally ordered surface template structures of bis(terpyridine)-derived molecules (BTPs... Read More about Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

Micelle shape transitions in block copolymer/homopolymer blends: comparison of self-consistent field theory with experiment (2009)
Journal Article
Greenall, M. J., Buzza, D. M. A., & McLeish, T. C. B. (2009). Micelle shape transitions in block copolymer/homopolymer blends: comparison of self-consistent field theory with experiment. The Journal of chemical physics, 131(3), Article 034904. https://doi.org/10.1063/1.3170938

Diblock copolymers blended with homopolymer may self-assemble into spherical, cylindrical, or lamellar aggregates. Transitions between these structures may be driven by varying the homopolymer diblock molecular weight or composition. Using self-consi... Read More about Micelle shape transitions in block copolymer/homopolymer blends: comparison of self-consistent field theory with experiment.

Photopatterning, Etching, and Derivatization of Self-Assembled Monolayers of Phosphonic Acids on the Native Oxide of Titanium (2009)
Journal Article
Tizazu, G., Adawi, A. M., Leggett, G. J., & Lidzey, D. G. (2009). Photopatterning, Etching, and Derivatization of Self-Assembled Monolayers of Phosphonic Acids on the Native Oxide of Titanium. Langmuir : the ACS journal of surfaces and colloids, 25(18), 10746-10753. https://doi.org/10.1021/la901271c

Electron-hole pair formation at titania surfaces leads to the formation of reactive species that degrade organic materials. Here, we describe the degradation of self-assembled monolayers of alkylphosphonic acids on the native oxide of titanium follow... Read More about Photopatterning, Etching, and Derivatization of Self-Assembled Monolayers of Phosphonic Acids on the Native Oxide of Titanium.

Opening the light extraction cone of high index substrates with plasmonic gratings: Light emitting diode applications (2009)
Journal Article
Drezet, A., Przybilla, F., Laux, E., Mahboub, O., Genet, C., Ebbesen, T. W., …Martín-Moreno, L. (2009). Opening the light extraction cone of high index substrates with plasmonic gratings: Light emitting diode applications. Applied physics letters, 95(2), 021101. https://doi.org/10.1063/1.3176435

The opening of the light extraction cone of a high index substrate (GaP) is demonstrated using plasmonic gratings. We show that the excitation of surface plasmons on the metal grating leads to the extraction of light otherwise undergoing total intern... Read More about Opening the light extraction cone of high index substrates with plasmonic gratings: Light emitting diode applications.

Study of molecular spin-crossover complex Fe(phen)(2)(NCS)(2) thin films (2009)
Journal Article
Shi, S., Schmerber, G., Arabski, J., Beaufrand, J., Kim, D. J., Boukari, S., …Ruch, D. (2009). Study of molecular spin-crossover complex Fe(phen)(2)(NCS)(2) thin films. Applied physics letters, 95(4), 043303. https://doi.org/10.1063/1.3192355

We report on the growth by evaporation under high vacuum of high-quality thin films of Fe(phen)(2)(NCS)(2) (phen=1,10-phenanthroline) that maintain the expected electronic structure down to a thickness of 10 nm and that exhibit a temperature-driven s... Read More about Study of molecular spin-crossover complex Fe(phen)(2)(NCS)(2) thin films.

Experimental study of the lasing modes of 1.3-μm highly strained InGaAs-GaAs quantum-well oxide-confined VCSELs (2009)
Journal Article
Gérard, J. M., Pougeoise, E., Gilet, P., Grosse, P., Grenouillet, L., Chelnokov, A., …Hammar, M. (2009). Experimental study of the lasing modes of 1.3-μm highly strained InGaAs-GaAs quantum-well oxide-confined VCSELs. IEEE Photonics Technology Letters, 21(6), 377-379. https://doi.org/10.1109/LPT.2008.2012170

We present an experimental study of the main modes involved in the emission properties of InGaAs-GaAs quantum-well oxide-confined long wavelength vertical-cavity surface-emitting lasers. Lasing properties are dominated by the so-called "oxide modes"... Read More about Experimental study of the lasing modes of 1.3-μm highly strained InGaAs-GaAs quantum-well oxide-confined VCSELs.

Single molecule spectroscopy of red- and green-emitting fluorene-based copolymers (2009)
Journal Article
Khalil, G. E., Adawi, A. M., Fox, A. M., Iraqi, A., & Lidzey, D. G. (2009). Single molecule spectroscopy of red- and green-emitting fluorene-based copolymers. The Journal of chemical physics, 130(4), 044903. https://doi.org/10.1063/1.3054142

Single molecule fluorescence spectroscopy is used to study the optical properties of two polymers: a fluorene-based statistical copolymer that contains a low fraction (10%) of a red-emitting thiophene group, and the green-emitting polymer poly(9,9-di... Read More about Single molecule spectroscopy of red- and green-emitting fluorene-based copolymers.

Grazing incidence X-ray diffraction of a photoaligned nematic semiconductor (2009)
Journal Article
Dröge, S., Khalifah, M. S. A., O'Neill, M., Thomas, H. E., Simmonds, H. S., Macdonald, J. E., …Kelly, S. M. (2009). Grazing incidence X-ray diffraction of a photoaligned nematic semiconductor. Journal of Physical Chemistry B, 113(1), 49-53. https://doi.org/10.1021/jp803379a

Grazing incidence X-ray diffraction is used to find the thin film morphology of an extended molecule with an irregular alternating fluorene - thiophene structure, which is used to obtain linearly polarized electroluminescence and the photovoltaic eff... Read More about Grazing incidence X-ray diffraction of a photoaligned nematic semiconductor.