Concept

Reaction rate constant

Related publications (378)

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Jiri Vanicek, Marcin Rafal Buchowiecki, Jing Huang

The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between ...

Royal Society of Chemistry2014

Fast and Highly Chemoselective Alkynylation of Thiols with Hypervalent Iodine Reagents Enabled through a Low Energy Barrier Concerted Mechanism

Jérôme Waser, Matthew Wodrich, Reto Frei, Durga Prasada Rao Hari

Among all functional groups, alkynes occupy a privileged position in synthetic and medicinal chemistry, chemical biology, and materials science. Thioalkynes, in particular, are highly useful, as they combine the enhanced reactivity of the triple bond with ...

2014

Effect of ammonia on the decomposition of ammonium formate over Au/TiO2 under oxidizing conditions relevant to SCR: Enhancement of formic acid decomposition rate and CO2 production

Oliver Kröcher

Ammonium formate (AmFo) and formic acid decomposition were carried out in the presence of excess O-2 and H2O over 0.5 wt%Au/TiO2 anatase monolithic catalysts using various contact times and temperatures between 160 degrees C and 300 degrees C, under spray ...

Elsevier Science Bv2014

High Sum-Rate Three-Write and Nonbinary WOM Codes

Write-once memory (WOM) is a storage medium with memory elements, called cells, which can take on q levels. Each cell is initially in level 0 and can only increase its level. A t-write WOM code is a coding scheme, which allows one to store t messages to th ...

Institute of Electrical and Electronics Engineers2014

Dynamics of gas phase Ne* + NH3 and Ne* + ND3 Penning ionisation at low temperatures

Andreas Osterwalder, Justinas Jankunas, Benjamin Bertsche

Two isotopic chemical reactions, Ne* + NH_3, and Ne* + ND_3, have been studied at low collision energies by means of a merged beams technique. Partial cross sections have been recorded for the two reactive channels, namely, Ne* + NH_3 → Ne + NH^+_3 + e −, ...

American Institute of Physics2014

Fast Proton Exchange in Histidine: Measurement of Rate Constants through Indirect Detection by NMR Spectroscopy

Geoffrey Bodenhausen

Owing to its imidazole side chain, histidine participates in various processes such as enzyme catalysis, pH regulation, metal binding, and phosphorylation. The determination of exchange rates of labile protons for such a system is important for understandi ...

Wiley-Blackwell2014

On the Viability of Heterolytic Peptide N-Calpha Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry

Yury Tsybin, Matthew Wodrich, Konstantin Zhurov

While frequently employed as an experimental technique, the mechanistic picture surrounding the gas-phase dissociation of peptides carrying multiple positive charges during electron capture and electron transfer dissociation tandem mass spectrometry remain ...

Amer Chemical Soc2014

Prediction of micropollutant elimination during ozonation of a hospital wastewater effluent

Urs von Gunten

Determining optimal ozone doses for organic micropollutant elimination during wastewater ozonation is challenged by the presence of a large number of structurally diverse micropollutants for varying wastewater matrice compositions. A chemical kinetics appr ...

2014

Coupled Approach to Assess Caprock Deformation Caused by CO2 Injection

Lyesse Laloui, Chao Li

This study focuses on a specific problem related to the caprock deformation induced by the injection of CO2 at depth. The adopted methodology includes the development of a mathematical model that incorporates the deformable behaviour of storage media and t ...

2014

Modelling of Surface Catalytic Reaction Systems using the Concept of Extents

Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identica ...

2014

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