Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple

NMR Chemical Shielding Tensors in Peptides in the Solid State

Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations.

Carbazole functionalized polyisocyanides are known to exhibit excellent electronic properties (E. Schwartz, et al., Chemistry of Materials, 2010, 22, 2597). The functionalities and properties of such materials crucially depend on the organization and stability of the polymer structure. We combine solid-state Nuclear Magnetic Resonance (NMR) experiments with first-principles calculations of isot...

Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds.

Due to sensitivity problems, (25)Mg remains a largely under-explored nucleus in solid state NMR spectroscopy. In this work at an ultrahigh magnetic field of 21.1 T, we have studied at natural abundance the (25)Mg solid state (SS) NMR spectra for a number of previously unreported magnesium compounds with known crystal structures. Some previously reported compounds have been revisited to clarify ...

critical period effects in foreign language learning:the influence of maturational state on the acquisition of reading,writing, and grammar in english as a foreign language

since the 1960s the age effects on learning both first and second language have been explored by many linguists and applied linguists (e.g lennerberg, 1967; schachter, 1996; long, 1990) and the existence of critical period for language acquisition was found to be a common ground of all these studies. in spite of some common findings, some issues about the impacts of age on acquiring a second or...

Direct first-principles chemical potential calculations of liquids.

We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used ...