Now showing items 1-10 of 781
Using quantum rotational polarization moments to describe the stereodynamics of the H+D-2(v=0,j=0)-> HD(v ',j ')+D reaction
(Amer Inst PhysicsWoodburyEUA, 1998)
Hydrolysis of acetic anhydride: Non-adiabatic calorimetric determination of kinetics and heat exchange
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
A simple calorimetric method to estimate both kinetics and heat transfer coefficients using temperature-versus-time data under non-adiabatic conditions is described for the reaction of hydrolysis of acetic anhydride. The ...
Chemical Reaction Systems with Toric Steady States
Mass-action chemical reaction systems are frequently used in computational biology. The corresponding polynomial dynamical systems are often large (consisting of tens or even hundreds of ordinary differential equations) ...
Quantum chemical and kinetic study of the CCl 2 self-recombination reaction
The temperature and pressure dependencies of the rate constant of the recombination reaction CCl2 + CCl2 + M → C2Cl4 + M have been theoretically studied between 300 and 2000 K. Quantum-chemical calculations were employed ...
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case
(American Chemical Society, 2013)
We herein report on the usefulness of the reactivity indices profiles along a reaction coordinate. The model is tested to fully describe the reaction mechanism of the title reactions. Group nucleophilicity and electrophilicity ...
Dedolomitization and alkali-silica reactions in low-expansive marbles from the province of Córdoba, Argentina. A microstructural and chemical study
Marbles from the province of Córdoba (Argentina) have been used as aggregates in concrete; however, there is little information about their potential reactivity and interaction with the cement paste. Recently, the ...
Relationship between solvation energy, chemical potential and hardness variations
Starting from a density functional theory (DFT) formalism describing the energy change from one ground state representing an isolated solute, to another one representing the same solute in the field of the solvent, it is ...
A supporting formulation for introducing gas-liquid reactions
In spite of the widespread industrial application of non-catalytic or homogeneously catalyzed gas-liquid reactions (GLRs), many undergraduate chemical engineering curricula do not include this subject and heterogeneous ...
An Interrupted Vinylogous Iso-Nazarov Reaction: Cycloisomerization of Conjugated Trienones to Cyclopenta[b]furan Derivatives
(American Chemical Society, 2014-05)
Iron(III) chloride-catalyzed cyclopentannulation of π-conjugated 1,3-dicarbonyl compounds is described. An interrupted vinylogous iso-Nazarov reaction of trienones was established in which cyclopenta[b]furan derivatives ...