Concept

État de transition

Publications associées (156)

Input silane concentration effect on the a-Si:H to μc-Si:Hμc-Si:H transition width

Christophe Ballif, Christoph Hollenstein, Alan Howling, Grégory Bugnon, Andrea Feltrin, Benjamin Strahm, Fanny Sculati-Meillaud

In this work the microstructure transition width from amorphous to microcrystalline silicon is discussed. It is shown that the width of the transition depends on the input silane concentration level and indirectly on the silane depletion level. The higher ...

Elsevier2010

Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch

Majed Chergui, Andrea Cannizzo, Olivier Christian Bräm, Stefan Haacke

Femtosecond fluorescence up-conversion, UV-Vis and IR transient absorption spectroscopy are used to study the photo-isomerization dynamics of a new type of zwitterionic photoswitch based on a N-alkylated indanylidene pyrroline Schiff base framework (ZW-NAI ...

Royal Society of Chemistry2010

Low inhibiting power of N...CO based peptidomimetic compounds against HIV protease: Insights from a hybrid QM/MM study

Ursula Röthlisberger, Michele Cascella

Recently, Hasserodt et al. proposed new HIV-1 drug candidates based on a weak N center dot center dot center dot CO interaction, designed to be a close transition state analog (Gautier et al. Bioorg. Med. Chem. 2006, 14, 3835-3847; Waibel et al. J. Bioorg. ...

2010

Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5

Lioubov Kiwi, Bryan Bromley

The characterization of Fe/ZSM5 zeolite materials, the nature of Fe-sites active in N2O direct decomposition, as well as the rate limiting step are still a matter of debate. The mechanism of N2O decomposition on the binuclear oxo-hydroxo bridged extraframe ...

Royal Society of Chemistry2010

Immobilized polymer fraction in hyperbranched polymer/silica nanocomposite suspensions

Yves Leterrier, Sara Dalle Vacche, Valérie Geiser, Riccardo Ruggerone

The glass transition behavior of hyperbranched polymer (HBP) molecules with suspensions of silica and glass particles up to the concentrated regime (25 vol %) was analyzed by modulated differential scanning calorimetry (MDSC). The reversing and nonreversin ...

American Chemical Society2010

Temperature dependent photoemission on 1T-TiSe2: Interpretation within the exciton condensate phase model

Corsin Battaglia, Helmuth Berger, Philipp Aebi

The charge-density-wave phase transition of 1T-TiSe2 is studied by angle-resolved photoemission over a wide temperature range. An important chemical-potential shift which strongly evolves with temperature is evidenced. In the framework of the exciton conde ...

2010

Color centers in NaCl by hybrid functionals

Wei Chen

We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semilocal functional inherited from the band-gap ...

2010

Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation

Matteo Dal Peraro

The protein farnesyltransferase (FTase) is a Zn2+-metalloenzyme that catalyzes the farnesylation reaction, i.e., the transfer of the 15-carbon atom farnesyl group from farnesyl diphosphate (FPP) to a specific cysteine of protein substrates. Oncogenic Ras p ...

2009

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009

Microstructural development of calcium aluminate cement based systems with and without supplementary cementitious materials

Christophe Gosselin

Calcium Aluminate Cements (CAC) are renowned in the field of construction for specific applications requiring rapid hardening and chemical resistance. These properties result from rapid exothermic reactions occurring immediately after setting. Due to the m ...

EPFL2009

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