Publications associées à Interface Description Language

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Kyriakos Stylianou, Stavroula Kampouri, Stefano Falletta, Patrick Gono, Zhendong Guo

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

Royal Society of Chemistry2020

Self-Assembly: Lightweight Language Extension and Datatype Generic Programming, All-in-One!

Philipp Haller, Heather Christine Klug

In this paper we show a general mechanism, called self-assembly, for lightweight language extensions (LLEs). LLEs allow users to define generic operations or properties that operate over a large class of types. With LLEs it is possible, for example, for us ...

2014

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder, Hannu-Pekka Komsa

The Ge core-level shift across the Ge/GeO2 interface is determined within semilocal and hybrid density functional schemes. We first assess the accuracy achieved within these theoretical frameworks by comparing calculated and measured core-level shifts for ...

2012

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Using hybrid density functional calculations, we investigate possible origins for the large variation of band offsets measured at Ge/GeO2 interfaces. We consider atomistic model interfaces with both amorphous and crystalline oxides, in which the bond densi ...

Elsevier2011

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models ...

2011

Efficient Distributed Subtyping Tests

Rachid Guerraoui, Patrick Eugster

Subtyping tests are essential in typed publish/subscribe infrastructures, especially when the underlying programming language supports subtype conformance, as in Java or C#. These tests are particularly challenging when the publish/subscribe infrastructure ...

2007