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Analysis of the bond‐valence method for calculating 29 Si and 31 P magnetic shielding in covalent network solids

  • Published:2016-04-26 Issue:18 Volume:37 Page:1704-1710
  • ISSN:0192-8651
  • Container-title:Journal of Computational Chemistry
  • language:en
  • Short-container-title:J. Comput. Chem.

Author:

Holmes Sean T.1,Alkan Fahri1,Iuliucci Robbie J.2,Mueller Karl T.34,Dybowski Cecil1

Affiliation:

1. Department of Chemistry and BiochemistryUniversity of DelawareNewark Delaware19716

2. Department of ChemistryWashington and Jefferson CollegeWashington Pennsylvania15301

3. Department of ChemistryPennsylvania State UniversityUniversity Park Pennsylvania16802

4. Physical and Computational Sciences DirectoratePacific Northwest National LaboratoryRichland Washington99352

Funder

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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1. Crystal Structure of γ‐Ca 2 P 2 O 7;Zeitschrift für anorganische und allgemeine Chemie;2022-10-07

2. Advances in the computation of NMR parameters for inorganic nuclides;Reference Module in Chemistry, Molecular Sciences and Chemical Engineering;2021

3. Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography;The Journal of Physical Chemistry A;2020-12-01

4. Local-structure effects on 31P NMR chemical shift tensors in solid state;The Journal of Chemical Physics;2019-04-14

5. A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations;Journal of Chemical Theory and Computation;2019-02-05
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