Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2105133 ◽

2012 ◽

Vol 116 (6) ◽

pp. 4273-4286 ◽

Author(s):

Martin R. Mitchell ◽

Diego Carnevale ◽

Robin Orr ◽

Karl R. Whittle ◽

Sharon E. Ashbrook

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

Chemical Shielding

Download Full-text

Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14: a combined study by first-principles calculations and high-resolution 27Al–31P MAS NMR correlation

Physical Chemistry Chemical Physics ◽

10.1039/b805681a ◽

2008 ◽

Vol 10 (37) ◽

pp. 5754 ◽

Author(s):

Sharon E. Ashbrook ◽

Marica Cutajar ◽

Chris J. Pickard ◽

Richard I. Walton ◽

Stephen Wimperis

Keyword(s):

High Resolution ◽

First Principles ◽

Nmr Assignment ◽

Mas Nmr ◽

First Principles Calculations ◽

Download Full-text

119Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01274b ◽

2011 ◽

Vol 13 (2) ◽

pp. 488-497 ◽

Author(s):

Martin R. Mitchell ◽

Simon W. Reader ◽

Karen E. Johnston ◽

Chris J. Pickard ◽

Karl R. Whittle ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Download Full-text

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

Solid State Sciences ◽

10.1016/j.solidstatesciences.2009.02.002 ◽

2009 ◽

Vol 11 (5) ◽

pp. 1001-1006 ◽

Author(s):

Peter J. Byrne ◽

John E. Warren ◽

Russell E. Morris ◽

Sharon E. Ashbrook

Keyword(s):

First Principles ◽

Nmr Assignment ◽

Mas Nmr ◽

First Principles Calculations

Download Full-text

Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp906764e ◽

2009 ◽

Vol 113 (43) ◽

pp. 18874-18883 ◽

Author(s):

Simon W. Reader ◽

Martin R. Mitchell ◽

Karen E. Johnston ◽

Chris J. Pickard ◽

Karl R. Whittle ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

Cation Disorder

Download Full-text

First-principles calculations of 17O nuclear magnetic resonance chemical shielding in Pb(Zr1/2Ti1/2)O3 and Pb(Mg1/3Nb2/3)O3: Linear dependence on transition-metal/oxygen bond lengths

The Journal of Chemical Physics ◽

10.1063/1.3637945 ◽

2011 ◽

Vol 135 (11) ◽

pp. 114507 ◽

Author(s):

Daniel L. Pechkis ◽

Eric J. Walter ◽

Henry Krakauer

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Transition Metal ◽

Linear Dependence ◽

First Principles ◽

First Principles Calculations ◽

Chemical Shielding ◽

Bond Lengths ◽

Oxygen Bond ◽

Nuclear Magnetic

Download Full-text

6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

Chemical Communications ◽

10.1039/c003065a ◽

2010 ◽

Vol 46 (19) ◽

pp. 3306 ◽

Author(s):

Gregor Mali ◽

Anton Meden ◽

Robert Dominko

Keyword(s):

Nmr Spectroscopy ◽

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Download Full-text

Structural Study of MgyAl(8+x–2y)/3O4–xNx (0 < x < 0.5, 0 < y < 1) Spinel Probed by X-ray Diffraction, 27Al MAS NMR, and First-Principles Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c02228 ◽

2020 ◽

Vol 59 (23) ◽

pp. 17009-17017

Author(s):

Xiao Zong ◽

Lu Ren ◽

Hao Wang ◽

Bingtian Tu ◽

Weimin Wang ◽

...

Keyword(s):

Structural Study ◽

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Download Full-text

17O MAS NMR and first principles calculations of ZrO2 polymorphs

Chemical Physics Letters ◽

10.1016/j.cplett.2012.10.060 ◽

2013 ◽

Vol 555 ◽

pp. 96-100 ◽

Author(s):

Helio R.X. Pimentel ◽

Daniel L.M. Aguiar ◽

Rosane A.S. San Gil ◽

Eugenio F. Souza ◽

Ary R. Ferreira ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Download Full-text

High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding

The Journal of Chemical Physics ◽

10.1063/1.3257625 ◽

2009 ◽

Vol 131 (18) ◽

pp. 184511 ◽

Author(s):

Daniel L. Pechkis ◽

Eric J. Walter ◽

Henry Krakauer

Keyword(s):

Transition Metal ◽

First Principles ◽

High Sensitivity ◽

First Principles Calculations ◽

Chemical Shielding

Download Full-text

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

Download Full-text