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Related publications (28)

Atomistic Simulations of The Structure of Calcium Silicate Hydrates: Interlayer Positions, Water Content And A General Structural Brick Model

Aslam Kunhi Mohamed

Portland cement has been in use by human civilization for over a century. Yet, we do not fully understand its hydration reaction mechanisms due to the complexity of the system and its continued reaction over time making it hard to study it experimentally. ...

EPFL2018

Extent Computation under Rank-deficient Conditions

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models can be simplified via the computation of extents of reaction on the basis of invariants such as stoichiometric balances. With extents, one can identify the structure and the parameters of reaction rates individually, wh ...

2017

Concept and Applications of Extents in Chemical Reaction Systems

Dominique Bonvin, Julien Léo Billeter, Michael Amrhein, Sriniketh Srinivasan, Diogo Filipe Mateus Rodrigues

Models of chemical reaction systems can be quite complex as they typically include information regarding the reactions, the various transfers of heat and mass, as well as the effects of the inlet and outlet flows. It is well known that a linear transformat ...

2017

Palladium-Catalyzed Three-Component Reaction of Propargyl Carbonates, Isocyanides, and Alcohols or Water: Switchable Synthesis of Pyrroles and Its Bicyclic Analogues

Qian Wang, Jieping Zhu, Guanyinsheng Qiu

In the presence of a catalytic amount of Pd(OAc)2 and a stoichiometric amount of tert-butylamine, the reaction of propargyl carbonates, isocyanides, and alcohols afforded polysubstituted aminopyrroles in good yields. Using water as a nucleophile instead of ...

American Chemical Society2017

Nitrogen reduction and functionalization by a multimetallic uranium nitride complex

Rosario Scopelliti, Marinella Mazzanti, Lucile Sylvie Danielle Chatelain, Ivica Zivkovic, Marta Falcone

Molecular nitrogen (N-2) is cheap and widely available, but its unreactive nature is a challenge when attempting to functionalize it under mild conditions with other widely available substrates (such as carbon monoxide, CO) to produce value-added compounds ...

2017

Incremental Kinetic Modeling of Spectroscopic Data using a Reduced Calibration Model

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models is an important step for the monitoring, control and optimization of chemical processes. Kinetic models are often based on first principles that describe the evolution of concentrations by means of conservation and cons ...

2017

Catalyst stabilization by stoichiometrically limited layer-by-layer overcoating in liquid media

Jeremy Luterbacher, Florent Emmanuel Héroguel, Benjamin Pierre Le Monnier, Kristopher Brown

The use of metal oxide overcoats over supported nanoparticle catalysts has recently led to impressive improvements in catalyst stability and selectivity. The deposition of alumina is especially important for renewable catalysis due to its robustness in liq ...

Elsevier2017

Nucleophilic Reactivity of a Nitride-Bridged Diuranium(IV) Complex: CO2 and CS2 Functionalization

Marinella Mazzanti, Lucile Sylvie Danielle Chatelain, Marta Falcone

Thermolysis of the nitride-bridged diuranium(IV) complex Cs{(-N)U(OSi((OBu)-Bu-t)(3))(3)} (1) showed that the bridging nitride behaves as a strong nucleophile, promoting N-C bond formation by siloxide ligand fragmentation to yield an imido-bridged sil ...

Wiley-VCH Verlag GmbH2016

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