Concept

Théorie de l'état de transition

Publications associées (207)

A Theoretical Study on the Reactivity of a Rhenium Hydroxo-Carbonyl Complex Towards beta-Lactams

The mechanism of the reaction between the complex [Re(OH)(CO)(3)(N2C2H4)] and azetidin-2-one or 3-formylamino-N-sulf onatoazetidin-2-one was investigated by using the B3LYP density functional theory methodology in conjunction with the PCM-UAHF model to tak ...

2008

Quantum state-resolved studies of direct and precursor-mediated dissociative chemisorption of silane on Si(100)

Thanh Tung Dang

In this work, I present the results of my studies on the state-resolved reactivity of silane (SiH4) on the Si(100)-(2x1) surface. The results demonstrate a co-existence of both a direct and a precursor mediated mechanisms for the dissociative chemisorption ...

EPFL2007

State-Resolved Reactivity of CH4(2ν3) on Pt(111) and Ni(111): Effects of Barrier Height and Transition State Location

Rainer Beck, Plinio Maroni, Régis Bisson, Marco Sacchi, Thanh Tung Dang, Bruce Yoder

Quantum state-resolved sticking coefficients on Pt(111) and Ni(111) surfaces have been measured for CH4 excited to the first overtone of the antisymmetric C-H stretch (2ν3) at well defined kinetic energies in the range of 10-90 kJ/mol. The ground state rea ...

2007

Long-term compression performance of a pultruded GFRP element exposed to concrete pore water solution

Thomas Keller, Florian Riebel

A durability study was performed on a pultruded glass fiber reinforced polymer (GFRP) compression element of a hybrid GFRP/steel joint for concrete structures. GFRP elements were immersed in alkaline pore water solutions of different temperatures during 18 ...

2007

The high stereoselectivity of the tandem sequence Diels-Alder reaction : Ireland-Claisen rearrangement starting from substituted O-(E)-buta-1,3-dienyl ketene acetals and cyclic dienophiles

A new tandem reaction leads to bicyclic cyclohexene derivatives with complete control of the relative configuration of the four chiral centers formed. The high diastereoselectivity is the consequence of an endo-selective Diels-Alder reaction followed by an ...

2007

Durability of aminosilane-silica hybrid gas-barrier coatings on polymers

Yves Leterrier, Bandeep Singh, Gil Rochat

Aminosilane solutions with pH equal to 8 and to 11 were applied and cured on SiO2 coated poly(ethylene terephthalate) (PET) films. The permeability of the silane-silica hybrid coating on PET was reduced twofold compared to that of the SiO2/PET film, at sol ...

2007

Self-interaction corrected density functional theory for the study of intramolecular electron transfer dynamics in radical carbocations

Ivano Tavernelli

We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...

2007

Experimental validation of channel bowing effects on pin power distributions in a Westinghouse SVEA-96+ assembly

Rakesh Chawla, Fabian Jatuff, Tony Williams

Effects of channel bowing on the pin power and 238U capture rate distributions have been studied experimentally and analytically in a test zone consisting of 9 full-size Westinghouse Atom SVEA-96+ fuel assemblies in the PRO-TEUS critical facility. A very s ...

Atomic Energy Society of Japan2006

New methods for the investigation of RNA refolding by NMR spectroscopy

Philipp Wenter

A detailed characterization of the time scales and mechanisms by which RNA molecules change their folding structure upon binding of metabolites or during catalysis is important for the understanding of the different biological functions of RNA. The folding ...

EPFL2006

Determination of adjusted neutron spectra in different MUSE configurations by unfolding techniques

Rakesh Chawla, Michaël Plaschy

Investigations of spectrum adjustment by unfolding techniques for different locations of critical and driven subcritical MUSE4 configurations are presented. The current analysis is based on the recent accomplishment of specific foil activation measurements ...

American Society for Testing and Materials2006

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