Observing different modes of mobility in lithium titanate spinel by nuclear magnetic resonance

Magnus F. Graf; Hermann Tempel; Simone S. Köcher; Roland Schierholz; Christoph Scheurer; Hans Kungl; Rüdiger-A. Eichel; Josef Granwehr

doi:10.1039/c7ra01622k

Observing different modes of mobility in lithium titanate spinel by nuclear magnetic resonance

RSC Advances ◽

10.1039/c7ra01622k ◽

2017 ◽

Vol 7 (41) ◽

pp. 25276-25284 ◽

Cited By ~ 10

Author(s):

Magnus F. Graf ◽

Hermann Tempel ◽

Simone S. Köcher ◽

Roland Schierholz ◽

Christoph Scheurer ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Ion Mobility ◽

High Mobility ◽

Lithium Titanate ◽

Analysis Method ◽

Nuclear Magnetic

Using a newly developed analysis method for SAE NMR andab initiocalculations we show the formation of localized high-mobility domains in lithium titanate that influence its global ion mobility.

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Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

The Journal of Chemical Physics ◽

10.1063/1.5041979 ◽

2018 ◽

Vol 149 (18) ◽

pp. 184101 ◽

Cited By ~ 1

Author(s):

Kangli Wang ◽

Meng Sun ◽

Deng Cui ◽

Tonghao Shen ◽

Anan Wu ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Parameter ◽

Focal Point ◽

Accurate Prediction ◽

Analysis Method ◽

Point Analysis ◽

Shielding Constants ◽

Nuclear Magnetic

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β-Diketone interactions. Part 2. Pentane-2,4-dione and tertiary amines; infrared, nuclear magnetic resonance, and ab initio investigations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29860001479 ◽

1986 ◽

pp. 1479-1484 ◽

Cited By ~ 15

Author(s):

John Emsley ◽

Neville J. Freeman ◽

Robert J. Parker ◽

Richard E. Overill

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Tertiary Amines ◽

Nuclear Magnetic

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Nematic phase nuclear magnetic resonance, ultrasonic relaxation, and theoretical ab initio investigation of internal rotation in pyridine-2-carbaldehyde

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29750001673 ◽

1975 ◽

pp. 1673 ◽

Cited By ~ 9

Author(s):

Giovanni Conti ◽

Enrico Matteoli ◽

Carlo Petrongolo ◽

Carlo A. Veracini ◽

Marcello Longeri

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Internal Rotation ◽

Nematic Phase ◽

Ultrasonic Relaxation ◽

Nuclear Magnetic

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Ab initio calculations of the geometries and the nuclear magnetic resonance shielding constants of the silane derivatives (CH3)4−nSiCln and (SiH3)4−nSiHn (n = 0−4)

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)85034-8 ◽

1994 ◽

Vol 313 (1) ◽

pp. 111-119 ◽

Cited By ~ 4

Author(s):

Renate Wolff ◽

Reiner Radeglia

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Shielding Constants ◽

Nuclear Magnetic

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An ab initio nuclear magnetic resonance spectrum of vinyllithium

Chemical Physics Letters ◽

10.1016/0009-2614(94)00705-5 ◽

1994 ◽

Vol 226 (1-2) ◽

pp. 1-10 ◽

Cited By ~ 9

Author(s):

Kenneth Ruud ◽

Trygve Helgaker ◽

Poul Jørgensen ◽

Keld L. Bak

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Nuclear Magnetic Resonance Spectrum ◽

Resonance Spectrum ◽

Nuclear Magnetic

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Conformation of the Dipeptide Cyclo(L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

The Journal of Physical Chemistry A ◽

10.1021/jp0126917 ◽

2002 ◽

Vol 106 (32) ◽

pp. 7321-7327 ◽

Cited By ~ 30

Author(s):

Petr Bouř ◽

Vladimír Sychrovský ◽

Petr Maloň ◽

Jana Hanzlíková ◽

Vladimír Baumruk ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Optical Activity ◽

Computational Study ◽

Raman Optical Activity ◽

Nuclear Magnetic

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The 13C nuclear magnetic resonance substituent chemical shifts of 2-substituted indenes. Interpretation by a multivariate data analysis method

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29810000403 ◽

1981 ◽

pp. 403 ◽

Cited By ~ 9

Author(s):

Bertil Eliasson ◽

Ulf Edlund

Keyword(s):

Nuclear Magnetic Resonance ◽

Data Analysis ◽

Magnetic Resonance ◽

Multivariate Data Analysis ◽

Chemical Shifts ◽

Multivariate Data ◽

Analysis Method ◽

Data Analysis Method ◽

13C Nuclear Magnetic Resonance ◽

Nuclear Magnetic

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Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

10.2172/833 ◽

1998 ◽

Author(s):

T.M. Alam

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chemical Shift ◽

Ab Initio ◽

Ab Initio Calculation ◽

Chemical Shifts ◽

Chemical Shift Anisotropy ◽

Basis Set ◽

Nuclear Magnetic

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Ab initio computation of silicon-29 nuclear magnetic resonance chemical shifts for a range of representative compounds

The Journal of Physical Chemistry ◽

10.1021/j100343a010 ◽

1989 ◽

Vol 93 (6) ◽

pp. 2222-2230 ◽

Cited By ~ 20

Author(s):

John R. Van Wazer ◽

Carl S. Ewig ◽

Robert Ditchfield

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Chemical Shifts ◽

Ab Initio Computation ◽

Nuclear Magnetic

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Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic molecules

The Journal of Chemical Physics ◽

10.1063/1.481394 ◽

2000 ◽

Vol 112 (18) ◽

pp. 7930-7938 ◽

Cited By ~ 37

Author(s):

Magdalena Pecul ◽

Jerzy Leszczynski ◽

Joanna Sadlej

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Organic Molecules ◽

Coupling Constants ◽

Bonded Complexes ◽

Nuclear Magnetic ◽

Hydrogen Bonded

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