Benchmarking state-of-the-art ab initio thermochemical predictions with accurate pulsed-field ionization photoion-photoelectron measurements

Article Abstract:

A comparison between highly precise thermochemical data of selected radicals and molecules and their cations obtained by pulsed field ionization photoion-photoelectron measurements and state-of-the-art thermochemical prediction is presented. This benchmarking effort has shown that the coupled cluster level including single, double and quasi-perturbative triple excitations and the complete basis set (CCSD(T)/CBS) procedures together with high-level corrections are capable of yielding reliable thermochemical predictions with error limits <=10 meV for small radicals and molecules and their cations.

Analysis, Thermal properties, Radicals (Chemistry), Photoionization, Dissociation, Dissociation reactions, Structure, Chemical properties, Thermochemistry

---

High-resolution solid-state NMR applied to polypeptides and membrane proteins

Article Abstract:

A summary of rf pulse schemes, that make use of the high-resolution solid-state NMR (HR-SSNMR) conditions and permits the detection of multiple structural parameters from a single protein sample or NMR data set, is presented.

United States, Nuclear magnetic resonance, Molecular spectra

---

Similar abstracts:

• Abstracts: A combined theoretical/experimental approach to the dynamic characterization of viscoelastic materials. Transverse-isotropic elastic and viscoelastic solids
• Abstracts: Toughening mechanisms in quasi-brittle materials. A new method developed for brittle and ductile materials to evaluate mechanical properties of a lump specimen in the use of indentation test
• Abstracts: Effects of dissolved humic substances on the speciation of iron and phospate at different pH and ionic strength
• Abstracts: The status of environmental management in Israel. Protecting coastal resources: a planned solution in Israel and Eastern Mediterranean countries
• Abstracts: Decomposition of hydroxybenzoic and humic acids in water by ultrasonic irradiation. Evaluation of a log-normal distribution first-order kinetic model for copper(II)-humic acid complex dissociation

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.