Concept

Théorie de l'état de transition

Publications associées (207)

Slow magnetic dynamics and hysteresis loops of the bulk ferromagnet Co-7(TeO3)(4)Br-6

Magnetic dynamics of a bulk ferromagnet, a new single crystalline compound Co-7(TeO3)(4)Br-6, was studied by ac susceptibility and related techniques. Very large Arrhenius activation energy of 17.2 meV (201 K) and long attempt time (2 x 10(-4) s) span the ...

2011

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Jiri Vanicek, Marcin Rafal Buchowiecki

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...

American Institute of Physics2010

Nonadiabatic Spin Torque Investigated Using Thermally Activated Magnetic Domain Wall Dynamics

Matthias Alexander Eltschka

Using transmission electron microscopy, we investigate the thermally activated motion of domain walls (DWs) between two positions in Permalloy (Ni80Fe20) nanowires at room temperature. We show that this purely thermal motion is well described by an Arrheni ...

2010

Imaging and characterization of activated CO2 species on Ni(110)

Alfonso Baldereschi, Michele Rizzi

By means of a joint experimental and theoretical approach we provide single molecule imaging and characterization of CO2 on Ni(110), chemisorbed with high charge transfer from the substrate in an activated state that plays a crucial role in the hydrogenati ...

2010

Mode-specific reactivity of CH4 on Pt(110)-(1×2): The concerted role of stretch and bend excitation

Rainer Beck, Régis Bisson, Marco Sacchi

The state-resolved reaction probability of CH4 on Pt(110)-(1×2) was measured as a function of CH4 translational energy for four vibrational eigenstates comprising different amounts of C-H stretch and bend excitation. State-specific reactivity is observed b ...

American Physical Society2010

Probing Mechanism and Transition State of RNA Refolding

Philipp Wenter

Kinetics and the atomic detail of RNA refolding are only poorly understood. It has been proposed that conformations with transient base pairing interaction are populated during RNA refolding, but a detailed description of those states is lacking. By NMR an ...

2010

Evaporation kinetics of volatile liquids and release kinetics of water from a smectite clay: comparison between experiments and finite element calculations

John Christopher Plummer, Pascal Clausen

Numerical calculations of the evaporation kinetics of bulk volatile liquids and of water from smectite clay granules are compared with experimental results. The weight loss of the volatiles is analyzed by thermogravimetry and differential calorimetry. Unde ...

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

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

L-edge XANES analysis of photoexcited metal complexes in solution

Majed Chergui, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Ultrafast X-ray absorption spectroscopy is a powerful tool to observe electronic and geometric structures of short-lived reaction intermediates. The ab initio FEFF9 code is applied to simulate the Pt L-3-edge XANES spectrum of the photocatalytic diplatinum ...

Royal Society of Chemistry2010

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