Concept

Réaction endergonique

Publications associées (37)

Influence of anisotropy on heterogeneous nucleation

Heterogeneous nucleation is governed by the interplay of interfacial energies between a substrate, a solid and a liquid. Although the intensity of these energies can strongly change with the orientation of the nucleus for anisotropic media, this parameter ...

Elsevier2011

Selective three-phase hydrogenation of aromatic nitro-compounds over β-molybdenum nitride

Lioubov Kiwi, Fernando Cardenas Lizana, Daniel André Samuel Lamey

A tetragonal molybdenum nitride (β-Mo2N) has been prepared by temperature programmed treatment of MoO3 in flowing N2 + H2 and for the first time shown to catalyze the liquid phase selective hydrogenation (T = 423 K; PH2=11bar) of a series of para-substitut ...

Elsevier2011

Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis

Pablo Campomanes Ramos

The mechanism of reaction between NO and two models of carbonaceous materials with active sites was investigated at the UB3LYP/6-31 + G(d) and UM06-2X theory levels. The small model is the anthracene radical and the large one is also a monoradical built wi ...

2010

Suzuki Coupling Reactions in Ether-Functionalized Ionic Liquids: The Importance of Weakly Interacting Cations

Paul Joseph Dyson, Zhaofu Fei, Christian Hartinger, Andrew Douglas Phillips, Yuehui Li, Xuemei Yang

Imidazolium- and pyridinium-based ionic liqs. with ether/polyether substituents have been evaluated as solvents for palladium-catalyzed Suzuki C-C coupling reactions. In general, reactions proceed more efficiently in these solvents compared to other ionic ...

2008

Genome-scale thermodynamic analysis of Escherichia coli metabolism

Vassily Hatzimanikatis

Genome-scale metabolic models are an invaluable tool for analyzing metabolic systems as they provide a more complete picture of the processes of metab. The authors have constructed a genome-scale metabolic model of Escherichia coli based on the iJR904 mode ...

2006

How reliable are thermodynamic feasibility statements of biochemical pathways?

Urs von Stockar

The driving force for organo- or lithotrophic growth as well as for each step in the metabolic network is the Gibbs reaction energy. For each enzymic step it must be neg. Thermodn. contributes therefore to the in-silico description of living systems. It ma ...

2005

Density functional theory study of initial stage of ZrO2 atomic layer deposition on Ge/Si(100)-(2×1) surface

Wei Chen, Min Xu, Jie Ren

The reaction mechanisms of ZrCl4 adsorption and dissociation on Ge/Si(100)-(2 x 1) surface as the initial stage of ZrO2 atomic layer deposition process are investigated with density functional theory (DFT). The Si-Si, Si-Ge and Ge-Ge one-dimer cluster mode ...

Elsevier2005

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

Ursula Röthlisberger, Denis Bucher, Paolo Carloni

The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...

2004

Dehydrogenation of methanol to anhydrous formaldehyde in a microstructured reactor system

Albert Renken

An integrated microreactor system for the direct dehydrogenation of methanol to water-free formaldehyde was developed. The endothermic reaction can be homogeneously catalyzed with evapd. sodium. At reaction temps. of up to 1100 K nearly complete conversion ...

2003

Production d'hydrogène dans un réacteur microstructuré

Pierre Reuse

The aim of this work was to operate the steam reforming of methanol and the total oxidation of methanol in a microstructured two-passage reactor. The steam reforming enables the production of hydrogen at relatively low temperatures (250 °C) with only a sma ...

EPFL2003

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