Concept

Standard enthalpy of reaction

Related publications (25)

Data Reconciliation in Open Reaction Systems using the Concept of Extents

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

Kinetic models of chemical reaction systems are typically represented in terms of state variables, such as concentrations, temperature and partial pressures [1]. These state variables in turn depend on the underlying reactions, transfer phenomena, and tran ...

2015

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

2015

Dynamic Kinetic Asymmetric [3+2] Annulation Reactions of Aminocyclopropanes

Jérôme Waser, Florian Patrick Marie Daniel De la Barre De Nanteuil, Eloísa Sofía Serrano Robledo, Daniele Perrotta

We report the first example of a dynamic kinetic asymmetric [3 + 2] annulation reaction of aminocyclopropanes with both enol ethers and aldehydes. Using a Cu catalyst and a commercially available bisoxazoline ligand, cyclopentyl- and tetrahydrofurylamines ...

American Chemical Society2014

Hydrophobic hydration of poly-N-isopropyl acrylamide: a matter of the mean energetic state of water

Paolo De Los Rios

The enthalpically favoured hydration of hydrophobic entities, termed hydrophobic hydration, impacts the phase behaviour of numerous amphiphiles in water. Here, we show experimental evidence that hydrophobic hydration is strongly determined by the mean ener ...

Nature Publishing Group2014

Extent-based incremental identification of reaction systems using concentration and calorimetric measurements

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan, Nirav Pravinbhai Bhatt

Extent-based Incremental Model Identification (IMI) uses the concept of extent of reaction and the integral method of parameter estimation to identify reaction kinetics from transient concentration measurements. This study proposes to incorporate calorimet ...

Elsevier2012