Evaluation of 27Al and 51V Electric Field Gradients and the Crystal Structure for Aluminum Orthovanadate (AlVO4) by Density Functional Theory Calculations-Reference-Cited by-同舟云学术

Evaluation of 27Al and 51V Electric Field Gradients and the Crystal Structure for Aluminum Orthovanadate (AlVO4) by Density Functional Theory Calculations

Published:2006-03-01 Issue:12 Volume:110 Page:5975-5983
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Hansen Michael Ryan¹,Madsen Georg K. H.¹,Jakobsen Hans J.¹,Skibsted Jørgen¹

Affiliation:

1. Instrument Centre for Solid-State NMR Spectroscopy, Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark, and Department of Inorganic Chemistry, Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0555549

Reference35 articles.

1. Ab initio calculation of electric-field-gradient tensors of forsterite

2. Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum

3. Calculation of bridging oxygen quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation

4. Single-Crystal 27Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

5. Electronic structure and electric field gradient calculations of Al 2 SiO 5 polymorphs

Cited by 36 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Structure and reactivity of surface vanadia sites in bi-layered supported VOx/AlOx/SiO2 catalysts via solid-state NMR, first-principles calculations, and catalytic studies;Catalysis Today;2024-11

2. Comparative DFT calculations on Bismuth-based compounds: new connection between optoelectronic properties and 209Bi and 51 V NMR and EFG;Indian Journal of Physics;2022-09-17

3. GIPAW Pseudopotentials of d Elements for Solid-State NMR;Materials;2022-05-06

4. Process Development and DFT‐Assisted Mechanism of the Vapour Phase Ammoxidation of 2,6‐Dichlorotoluene to 2,6‐Dichlorobenzonitrile over the V 2 O 5 /γ‐Al 2 O 3 Catalyst;ChemistrySelect;2019-05-31

5. Structural Investigation of Ye’elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields;The Journal of Physical Chemistry C;2018-05-10