NMR chemical shifts in periodic systems from first principles

DOI10.1016/S0010-4655(02)00378-8zbMATH Open0995.81546OpenAlexW2039716886MaRDI QIDQ696734FDOQ696734

Authors: Daniel Sebastiani, Gillian Goward, Ingo Schnell, Michele Parrinello 

Publication date: 12 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(02)00378-8

Recommendations

• AN EFFICIENT DENSITY FUNCTIONAL ALGORITHM IN A STRONG MAGNETIC FIELD
• Electronic structure calculations in a uniform magnetic field using periodic supercells
• scientific article; zbMATH DE number 2050855
• New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
• Determination of the supramolecular structure of polytetrafluoroethylene by the NMR relaxation method

zbMATH Keywords

periodic boundary conditionsdensity functional theoryhydrogen-bonded molecular crystalmagnetic susceptibilities

Mathematics Subject Classification ID

Molecular physics (81V55) Statistical mechanics of magnetic materials (82D40) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Cited In (3)

• A system theoretic formulation of NMR experiments
• AN EFFICIENT DENSITY FUNCTIONAL ALGORITHM IN A STRONG MAGNETIC FIELD
• Theory of orbital magnetization in solids

Uses Software

• CPMD

This page was built for publication: NMR chemical shifts in periodic systems from first principles

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q696734)