Publications associées à Darmstadtium

One- and two-step semi-Lagrangian integrators for arbitrary Lagrangian-Eulerian-finite element two-phase flow simulations

John Richard Thome, Gustavo Rabello Dos Anjos, Gustavo Charles Peixoto de Oliveira

Semi-Lagrangian (SL) schemes are of utmost relevance to simulate two-phase flows where advection dominates. The combination of SL schemes with the finite element (FE) method and arbitrary Lagrangian-Eulerian (ALE) dynamic meshes yields a strong ingredient ...

WILEY2022

Comparison of JET-C DD neutron rates independently predicted by the ASCOT and TRANSP Monte Carlo heating codes

Henri Weisen

Simulations of the DD neutron rates predicted by the ASCOT and TRANSP Monte Carlo heating codes for a diverse set of JET-C (JET with carbon plasma facing components) plasmas are compared. A previous study (Weisen et al 2017 Nucl. Fusion 57 076029) of this ...

IOP Publishing Ltd2022

The design and synthesis of nanostructured hydrogen oxidation reaction electrocatalysts for hydroxide exchange membrane fuel cells

Weiyan Ni

Hydrogen fuel cell is a promising green technology that transforms the chemical energy in hydrogen into electricity. Currently, most of the efforts are focused on developing proton exchange membrane fuel cells (PEMFCs), however they are heavily dependent o ...

EPFL2021

Axially Chiral Dibenzazepinones by a Palladium(0)-Catalyzed Atropo-enantioselective C-H Arylation

Nicolai Cramer, Matthew Wodrich, Christopher Gordon Newton, Elena Braconi, Jennifer Kuziola

Atropo‐enantioselective C−H functionalization reactions are largely limited to the dynamic kinetic resolution of biaryl substrates through the introduction of steric bulk proximal to the axis of chirality. Reported herein is a highly atropo‐enantioselectiv ...

Wiley-VCH Verlag GmbH2018

Strength and texture of Pt compressed to 63 GPa

Susannah McGregor Dorfman

Angle-and energy-dispersive X-ray diffraction experiments in a radial geometry were performed in the diamond anvil cell on polycrystalline platinum samples at pressures up to 63 GPa. Observed yield strength and texture depend on grain size. For samples wit ...

Amer Inst Physics2015

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Cluster-Surface Interaction and Catalytic Activity : Platinum on TiO2

Simon Bonanni

This thesis is devoted to the study of the catalytic activity of small supported metal clusters. The TiO2(110)-(1×1) supported platinum cluster activity towards CO oxidation, its correlation with the cluster morphology, support properties, and the cluster ...

EPFL2012

A new polymorph of dicesium tetracyanoplatinate monohydrate with unusual platinum stacking

Philip Pattison, Christine Neuhausen

We wish to report the discovery of a new and unexpected polymorph of dicesium tetracyanoplatinate. Short, linear chains of five platinum atoms (platinum “needles”) appear in a zigzag arrangement, interspersed by isolated tetracyanoplatinate ions. ...

Royal Society of Chemistry2011

Hydride route for the palladium-catalysed cyclocarbonylation of monoterpenes

Gabor Laurenczy

This paper focuses on the mechanism by which a monoterpene undergoes a cyclocarbonylation reaction catalysed by a palladium complex. Evidence is provided, based on intermediate species observed under pressure or with various ligands, that the catalytic cyc ...

2005