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.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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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.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2003
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