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1687 Publications visible to you, out of a total of 1687
Dynamics of compact object mergers

Abstract

Not specified

Author: A. Bauswein

Date Published: 2017

Publication Type: InProceedings

The r-process nucleosynthesis and related challenges

Abstract

Not specified

Authors: Stephane Goriely, Andreas Bauswein, Hans-Thomas Janka, Oliver Just, Else Pllumbi

Date Published: 2017

Publication Type: InProceedings

Photometric redshift estimations

Abstract

Not specified

Author: Kai L. Polsterer

Date Published: 2017

Publication Type: InProceedings

Linear Dimensionality Reduction for Time Series

Abstract (Expand)

Visualisation by dimensionality reduction is an important tool for data exploration. In this work we are interested in visualising time series. To that end we formulate a latent variable model that … mirrors probabilistic principal component analysis (PPCA). However, as opposed to PPCA which maps the latent variables directly to the data space, we first map the latent variables to the parameter space of a recurrent neural network, i.e. each latent projection instantiates a recurrent network. Each instantiated recurrent network in turn is responsible for modelling a time series in the dataset. Hence, each latent variable is indirectly mapped to a time series. Incorporating the recurrent network in the latent variable model helps us account for the temporal nature of the time series and capture their underlying dynamics. The proposed algorithm is demonstrated on two benchmark problems and a real world dataset.

Author: Nikolaos Gianniotis

Date Published: 2017

Publication Type: InProceedings

Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization

Abstract (Expand)

In the present work we use accurate quantum chemistry to evaluate several known and novel nitroxides bearing acid–base groups as pH-switchable control agents for room temperature NMP. Based on … G3(MP2,CC)(+)//M06-2X/6-31+G(d) calculations with UAKS-CPCM/M06-2X/6-31+G(d) solvation corrections, a number of novel nitroxides are predicted to be suitable for controlled polymerization of bulk styrene at room temperature when deprotonated (i.e. negatively charged), while remaining inert when neutral. These include an α-ethyl analogue of 3-carboxy-PROXYL and novel derivatives of 2,2,5-trimethyl-4-phenyl-3-azahexane-3-nitroxide (TIPNO) that have been modified to include acidic groups. Among the other species evaluated, 3,4-dicarboxy-PROXYL, α-carboxylated PROXYL and the phosphoric acid derivative of N-(2-methylpropyl)-N-(1-diethylphosphono-2,2-dimethylpropyl)-N-oxyl (SG1) are predicted to undergo suitable pH-switching at around 60 °C, and may also be fitting for some applications.

Authors: Ganna Gryn’ova, Leesa M. Smith, Michelle L. Coote

Date Published: 2017

Publication Type: Journal

Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

Abstract (Expand)

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent … effects on the energy levels of the frontier orbitals have been shown to translate to the computed transmission spectra – with a caveat of the role of the linker group. The resulting transport (charge carrier) type – n- (electrons) or p- (holes) – is easily identifiable from the in silico charge transfer trends.

Authors: Ganna Gryn'ova, Pauline J. Ollitrault, Clémence Corminboeuf

Date Published: 2017

Publication Type: Journal

Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular Plasmon-Like Excitations

Abstract (Expand)

We introduce a tactic for employing molecular plasmon-like excitations to enhance solar-to-electric power conversion efficiency of dye-sensitized solar cells. We offer general design principles of … dimeric dyes, in which a strong plasmonic interaction between two π-conjugated moieties is promoted. The π-stacked conformations of these dimeric dyes result in a desirable broadened absorption and a longer absorption onset wavelength.

Authors: Jian-Hao Li, Ganna Gryn'ova, Antonio Prlj, Clémence Corminboeuf

Date Published: 2017

Publication Type: Journal

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