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1703 Publications visible to you, out of a total of 1703
Not just depressed: Bipolar disorder prediction on Reddit

Abstract

Not specified

Authors: Ivan Sekulić, Matej Gjurković, Jan Šnajder

Date Published: 2018

Publication Type: InProceedings

Extending and exploiting the entity graph for analysis, classification and visualization of German texts

Abstract

Not specified

Authors: Julia Suter, Michael Strube

Date Published: 2018

Publication Type: InProceedings

What’s important in a text? An extensive evaluation of linguistic annotations for summarization

Abstract

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Authors: Markus Zopf, Teresa Botschen, Tobias Falke, Benjamin Heinzerling, Ana Marasovic, Todor Mihaylov, Avinesh P.V.S., Eneldo Loza Mencía, Johannes Fürnkranz, Anette Frank

Date Published: 2018

Publication Type: InProceedings

Proceedings of the 2nd ACL Workshop on Ethics in Natural Language Processing, New Orleans, Louis., 5 June 2018

Abstract

Not specified

Authors: Mark Alfano, Dirk Hovy, Margaret Mitchell, Michael Strube

Date Published: 2018

Publication Type: Proceedings

Steric “Attraction”: Not by Dispersion Alone

Abstract (Expand)

Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces that in many systems turns the ‘steric … repulsion’ into a ‘steric attraction’. In addition to London dispersion, such systems benefit from electrostatic stabilization, which arises from a short-range effect of charge penetration and gets bigger with increasing steric bulk. In the present work, we quantify this contribution for a diverse set of molecular cores, ranging from unsubstituted benzene and cyclohexane to their derivatives carrying tert-butyl, phenyl, cyclohexyl and adamantyl substituents. While the importance of electrostatic interactions in the dimers of sp2-rich (e.g., π-conjugated) cores is well appreciated, less polarizable assemblies of sp3-rich systems with multiple short-range CH···HC contacts between the bulky cyclohexyl and adamantyl moieties are also significantly influenced by electrostatics. Charge penetration is drastically larger in absolute terms for the sp2-rich cores, but still has a non-negligible effect on the sp3-rich dimers, investigated herein, both in terms of their energetics and equilibrium interaction distances. These results emphasize the importance of this electrostatic effect, which has so far been less recognized in aliphatic systems compared to London dispersion, and are therefore likely to have implications for the development of force fields and methods for crystal structure prediction.

Authors: Ganna Gryn’ova, Clémence Corminboeuf

Date Published: 2018

Publication Type: Journal

Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers

Abstract (Expand)

Fine-tuned organic photoredox catalysts are introduced for the metal-free alkynylation of alkylnitrile radicals generated via oxidative ring opening of cyclic alkylketone oxime ethers. The redox … properties of the dyes were determined by both cyclic voltammetry and computation and covered an existing gap in the oxidation potential of photoredox organocatalysts.

Authors: Franck Le Vaillant, Marion Garreau, Stefano Nicolai, Ganna Gryn'ova, Clemence Corminboeuf, Jerome Waser

Date Published: 2018

Publication Type: Journal

Computing Protein-Ligand Binding Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics Simulations

Abstract

Not specified

Authors: S Kashif Sadiq, Rebecca C Wade

Date Published: 2018

Publication Type: Journal

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