Formulation reproducing the ignition delays simulated by a detailed mechanism: Application to n-heptane combustion

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Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

The performance of rhodium complex [Cp*Rh(bis(pyrazol-1-yl)methane)Cl]Cl was evaluated for formic acid dehydrogenation in aqueous solution. Solid-state X-ray diffraction helped to confirm the catalyst structure. Multinuclear NMR spectroscopy was employed t ...

The widespread use of nanoparticles (NPs) and other potentially ecotoxic chemical compounds to enhance the quality of consumer products has raised concern about their fate in the environment. Indeed, those products have to be ultimately disposed of and alo ...

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

In the present study, we propose a new photocatalytic interface prepared by high-power impulse magnetron sputtering (HiPIMS), and investigated for the degradation of Reactive Green 12 (RG12) as target contaminant under visible light light-emitting diodes ( ...

The activation of CS2 is of interest in a broad range of fields and more particularly in the context of creating new C‐C bonds. The reaction of the dinuclear ytterbium(II) complex [Yb2L4], 1, (L = (OtBu)3SiO‐) with carbon disulphide led to the isolation of ...

Many computational models for analyzing and predicting cell physiology rely on in vitro data collected in dilute and controlled buffer solutions. However, this can mislead models because up to 40% of the intracellular volume-depending on the organism, the ...

Analysis of the dynamic and steady-state properties of biochemical networks hinges on information about the parameters of enzyme kinetics. The lack of experimental data characterizing enzyme activities and kinetics along with the associated uncertainties i ...

Here we present measurements of surface tension and viscosity of the bulk glass-forming alloy Pd43Cu27Ni10P20 performed during containerless processing under reduced gravity. We applied the oscillating drop method in an electromagnetic levitation facility ...

Fe, Co, Ni and Cu are the main non-noble industrially significant catalysts in the CO2 and CO gas phase hydrogenation reaction towards hydrocarbons and alcohols. These catalysts are typically supported on metal oxides such as SiO2, TiO2, Al2O3 and ZnO, in ...

A prerequisite to gain a complete understanding of the most basic aspects of chemical reactions is the ability to perform experiments with complete control over the reactant degrees of freedom. By controlling these, details of a reaction mechanism can be i ...

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

Formulation reproducing the ignition delays simulated by a detailed mechanism: Application to n-heptane combustion

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Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

A Precious Catalyst: Rhodium-Catalyzed Formic Acid Dehydrogenation in Water

Hyphenated Analytical Techniques for Studying the Speciation and Fate of Contaminants and Nanoparticles in Waste Treatment and Bioenergy Processes

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Photocatalytic Performance of CuxO/TiO2 Deposited by HiPIMS on Polyester under Visible Light LEDs: Oxidants, Ions Effect, and Reactive Oxygen Species Investigation

CS2 Reductive Coupling to Acetylenedithiolate by a Dinuclear Ytterbium(II) Complex

Particle-Based Simulation Reveals Macromolecular Crowding Effects on the Michaelis-Menten Mechanism

Control Theory Concepts for Modeling Uncertainty in Enzyme Kinetics of Biochemical Networks

Surface tension and viscosity of liquid Pd43Cu27Ni10P20 measured in a levitation device under microgravity

CO2 hydrogenation reaction over pristine Fe, Co, Ni, Cu and Al2O3 supported Ru: Comparison and determination of the activation energies

Quantum-state-controlled channel branching in cold Ne(3P2)+Ar chemi-ionization

Accelerating path integral evaluation of equilibrium and kinetic isotope effects