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Towards versatile conversations with data-driven dialog management and its integration in commercial platforms

Conversational interfaces have recently become a ubiquitous element in both the personal sphere by easing access to services, and industrial environments by the automation of services, improved customer support and its corresponding cost savings. However, ...

2021

Chemiscope: interactive structure-property explorer for materials and molecules

Michele Ceriotti, Guillaume André Jean Fraux

The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential struct ...

2020

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...

2020

Gold Chain Formation via Local Lifting of Surface Reconstruction by Hot Electron Injection on H-2(D-2)/Au(111)

Klaus Kern, Anna Maria Roslawska, Abhishek Grewal

The hexagonal close packed surface of gold shows a 22 x root 3 "herringbone" surface reconstruction which makes it unique among the (111) surfaces of all metals. This long-range energetically favored dislocation pattern appears in response to the strong te ...

AMER CHEMICAL SOC2020

Stabilization strategies in biomass depolymerization using chemical functionalization

Jeremy Luterbacher, Ydna Marie Questell-Santiago

A central feature of most lignocellulosic-biomass-valorization strategies is the depolymerization of all its three major constituents: cellulose and hemicellulose to simple sugars, and lignin to phenolic monomers. However, reactive intermediates, generally ...

2020

Cycling of zinc and its isotopes across multiple zones of the Southern Ocean: Insights from the Antarctic Circumnavigation Expedition

Christel Sybille Hassler

Zinc (Zn) is an essential micronutrient, playing an important role in several key processes in marine phytoplankton. Here, we present the first high-resolution depth profiles for dissolved Zn and delta Zn-66 from all major zones of the Southern Ocean, coll ...

2020

Nanoscale mechanism of UO2 formation through uranium reduction by magnetite

Rizlan Bernier-Latmani, Barbora Bártová, Thomas La Grange, Zezhen Pan

Uranium (U) is a ubiquitous element in the Earth's crust at similar to 2 ppm. In anoxic environments, soluble hexavalent uranium (U(VI)) is reduced and immobilized. The underlying reduction mechanism is unknown but likely of critical importance to explain ...

Nature Research2020

Hexayne Amphiphiles and Bolaamphiphiles

Rosario Scopelliti, Holger Frauenrath, Enzo Jean Raymond Bomal, Reuben Yeo Jueyuan, Vincent Matthieu Guillaume Croué

Oligoynes with two or more conjugated carbon-carbon triple bonds are useful precursors for carbon-rich nanomaterials. However, their range of app0lications has so far been severly limited by the challenging syntheses, particularly in the case of oligoynes ...

2020

Seasonal and event-based concentration-discharge relationships to identify catchment controls on nutrient export regimes

Camille Roland Marie Minaudo

The analysis of concentration-discharge (C-Q) relationships provides useful information on the processes controlling the mobilization and delivery of chemical elements into streams as well as biogeochemical transformations in river networks. Previous metri ...

2019

Toward time-resolved laser T-jump/X-ray probe spectroscopy in aqueous solutions

Majed Chergui, Giulia Fulvia Mancini, Camila Bacellar Cases Da Silveira, Dominik Kinschel, Oliviero Cannelli, Rebecca Ann Ingle, Benjamin Bauer

Most chemical and biochemical reactions in nature and in industrial processes are driven by thermal effects that bring the reactants above the energy barrier for reaction. In aqueous solutions, this process can also be triggered by the laser driven tempera ...

2019

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Cycling of zinc and its isotopes across multiple zones of the Southern Ocean: Insights from the Antarctic Circumnavigation Expedition

Christel Sybille Hassler

2020

Towards versatile conversations with data-driven dialog management and its integration in commercial platforms

2021

Chemiscope: interactive structure-property explorer for materials and molecules

Michele Ceriotti, Guillaume André Jean Fraux

2020

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

2020