Publications associées à Détermination des constantes d'équilibre

Mechanistic Study of the N-Formylation of Amines with Carbon Dioxide and Hydrosilanes

Paul Joseph Dyson, Gabor Laurenczy, Martin Hulla

N-formylation of amines with CO2 and hydrosilane reducing agents proceeds via fast and complex chemical equilibria, which hinder easy analysis of the reaction pathways. In situ reaction monitoring and kinetic studies reveal that three proposed pathways, vi ...

2018

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

ROYAL SOC CHEMISTRY2018

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Jeremy Samuel Arey, Daniela Trogolo

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Amer Chemical Soc2017

Ligand-Protein Affinity Studies Using Long-Lived States of Fluorine-19 Nuclei

Geoffrey Bodenhausen, Daniele Mammoli, Roberto Buratto, Estel Canet Martinez

The lifetimes T-LLS of long-lived states or T-LLC of long-lived coherences can be used for the accurate determination of dissociation constants of weak protein ligand complexes. The remarkable contrast between signals derived from LLS or LLC in free and bo ...

American Chemical Society2016

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...

Royal Soc Chemistry2015

A Pyridine-Based Ligand with Two Hydrazine Functions for Lanthanide Chelation: Remarkable Kinetic Inertness for a Linear, Bishydrated Complex

Lothar Helm, Eva Jakab Toth

To study the influence of hydrazine functions in the ligand skeleton, we designed the heptadentate HYD ligand (2,2',2 '',2 ''-(2,2'-(pyridine-2,6-diyl)bis(2-methylhydrazine-2,1,1-triyl)) tetraacetic acid) and compared the thermodynamic, kinetic, and relaxa ...

American Chemical Society2015

First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Aqueous electrophilic reactions are broadly important in environmental chemistry, but the thermodynamic equilibrium constants, rate constants, and mechanisms describing these reactions are often difficult to determine by experiment. Here we report on our e ...

2015

Surface charging behavior of nanoparticles by considering site distribution and density, dielectric constant and pH changes – a Monte Carlo approach

Marianne Seijo, Serge Stoll, Fabrice Carnal

Monte Carlo simulations are used to describe the charging behavior of metal oxide nanoparticles thus enabling a novel and original approach to predict nanoparticle reactivity and the possible interactions with biological and environmental molecules. The ch ...

2015

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

Jiri Vanicek, Marcin Rafal Buchowiecki

The Feynman path integral approach for computing equilibrium isotope effects and isotope fractionation corrects the approximations made in standard methods, although at significantly increased computational cost. We describe an accelerated path integral ap ...

2013

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Détermination des constantes d'équilibre

Mechanistic Study of the N-Formylation of Amines with Carbon Dioxide and Hydrosilanes

Reactivity and energy level of a localized hole in liquid water

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Quantum chemical studies of reactive species in water

Ligand-Protein Affinity Studies Using Long-Lived States of Fluorine-19 Nuclei

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

A Pyridine-Based Ligand with Two Hydrazine Functions for Lanthanide Chelation: Remarkable Kinetic Inertness for a Linear, Bishydrated Complex

First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water

Surface charging behavior of nanoparticles by considering site distribution and density, dielectric constant and pH changes – a Monte Carlo approach

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

Graph Chatbot

Chattez avec Graph Search

Quantum chemical studies of reactive species in water

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Ligand-Protein Affinity Studies Using Long-Lived States of Fluorine-19 Nuclei

Mechanistic Study of the N-Formylation of Amines with Carbon Dioxide and Hydrosilanes

Reactivity and energy level of a localized hole in liquid water

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Surface charging behavior of nanoparticles by considering site distribution and density, dielectric constant and pH changes – a Monte Carlo approach

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

A Pyridine-Based Ligand with Two Hydrazine Functions for Lanthanide Chelation: Remarkable Kinetic Inertness for a Linear, Bishydrated Complex

First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water