Concept

Enthalpie standard de formation

Publications associées (58)

Electronic structure of single crystal UPd3, UGe2, and USb2 from hard X-ray and angle-resolved photoelectron spectroscopy

Electronic structure of single crystal UPd3, UGe2, and USb2 has been measured from hard X-ray photoelectron spectroscopy (HAXPES) with 7.6 keV photons at the European Synchrotron Radiation Facility (ESRF). Lower photon energy angle-resolved photoelectron s ...

Elsevier2011

Biological reduction of chlorinated solvents: Batch-scale geochemical modeling

David Andrew Barry, Clare Robinson

Simulation of biodegradation of chlorinated solvents in dense non-aqueous phase liquid (DNAPL) source zones requires a model that accounts for the complexity of processes involved and that is consistent with available laboratory studies. This paper describ ...

Elsevier2010

A DEMS study of methanol and formic acid oxidation on boron-doped diamond electrode

Christos Comninellis, György Foti, Agnieszka Kapalka

The electrochemical oxidation of methanol and formic acid in 1 M HClO4 is studied on boron-doped diamond electrode using differential electrochemical mass spectrometry (DEMS). DEMS is used to identify products and intermediates of the reaction monitored on ...

2009

Li-related defects in ZnO : hybrid functional calculations

Nava Setter, Alfredo Pasquarello, Alexander Tagantsev, Audrius Alkauskas, Alexandra Sarabando de Carvalho

Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functiona ...

2009

Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study

Alireza Karimi

We have used first-principles calculations to investigate the mixing enthalpies, lattice parameters and electronic density of states of the ternary nitride systems Ti1-xAlxN, Cr1-xAlxN, Sc1-xAlxN and Hf1-xAlxN in the cubic B1 structure where the transition ...

2008

Thermochemical properties from ab initio calculations: pi- and sigma-free radicals of importance in soot formation: (C3H3)-C-center dot (propargyl), (C4H3)-C-center dot, (C13H9)-C-center dot (phenalenyl), (C6H5)-C-center dot (phenyl), (C10H7)-C-center dot (naphthyl), (C14H9)-C-center dot (anthryl), (C14H9)-C-center dot (phenanthryl), (C16H9)-C-center dot (pyrenyl), (C12H7)-C-center dot (acenaphthyl), and (C12H9)-C-center dot (biphenylyl)

Michel Rossi

The calculated difference in the standard heat of formation Delta Delta H-f degrees(298.15) of n- and i-C4H3 center dot free radicals is 37.9 kJ mol(-1) for G3MP2B3 and 45.0 kJ mol(-1) for CCSD(T)-CBS (W 1 U) calculations, which seems to preclude the direc ...

2008

A Metallacage Encapsulating Chloride as a Probe for a Solvation Scale in Ionic Liquids

Paul Joseph Dyson, Corinne Daguenet

With the purpose of assessing the reactivity of chloride ions dissolved in ionic liquids (ILs), a relative scale for the solvation of chloride is given for a series of ILs based on the bis(trifluoromethane)sulfonimide ([Tf2N]) anion and differen ...

2007

Nanofibres de carbone sur filtre métallique comme support catalytique structuré

Pascal Tribolet

The main objectives of this work are 2-fold : The development of a novel type of composite material based on carbon nanofibers supported on sintered metal fibers filters (CNF/SMF) and to explore the use of this material as a catalytic support for a model r ...

EPFL2006

Preparation of stable AsBr4+ and I2As-PI3+ salts. Why didn't we succeed to prepare AsI4+ and As2X5+? A combined experimental and theoretical study

In analogy to the authors' successful PX2+ insertion reactions, an AsX2+ insertion route was explored to obtain new arsenic halogen cations. Two new salts were prepd.: AsBr4+[Al(OR)4]-, starting from AsBr3, Br2 and Ag[Al(OR)4], and I2As-PI3+[Al(OR)]4 from ...

2005

Ozonation of carbamazepine in drinking water: Identification and kinetic study of major oxidation products

Urs von Gunten

Kinetics and product formation of the anti-epileptic drug carbamazepine (CBZ) were investigated in lab-scale experiments during reactions with ozone and OH radicals. Ozone reacts rapidly with the double bond in CBZ, yielding several ozonation products cont ...

2005

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