NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

A93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems

(2010) John V. Hanna et al.   CHEMISTRY-A EUROPEAN JOURNAL

Solid-State79/81Br NMR and Gauge-Including Projector-Augmented Wave Study of Structure, Symmetry, and Hydration State in Alkaline Earth Metal Bromides

(2010) Cory M. Widdifield et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solid-State127I NMR and GIPAW DFT Study of Metal Iodides and Their Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced Effects

(2010) Cory M. Widdifield et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Resolution19F MAS NMR Spectroscopy: Structural Disorder and UnusualJCouplings in a Fluorinated Hydroxy-Silicate

(2010) John M. Griffin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF3

(2010) Benjamin K. Greve et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of NMR J-coupling in solids with the planewave pseudopotential approach

(2010) Jonathan R. Yates   MAGNETIC RESONANCE IN CHEMISTRY

New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions

(2010) Christian Bonhomme et al.   MAGNETIC RESONANCE IN CHEMISTRY

Ab initioconverse NMR approach for pseudopotentials

(2010) D. Ceresoli et al.   PHYSICAL REVIEW B

Natural Abundance25Mg Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study

(2009) Lindsay S. Cahill et al.   CHEMISTRY-A EUROPEAN JOURNAL

A converse approach to the calculation of NMR shielding tensors

(2009) T. Thonhauser et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing Slight Structural Disorder in Solids by Combined Solid-State NMR and First Principles Calculations

(2009) Sylvian Cadars et al.   JOURNAL OF PHYSICAL CHEMISTRY A

19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models

(2009) Anmin Zheng et al.   Journal of Physical Chemistry C

Probing Heteronuclear15N−17O and13C−17O Connectivities and Proximities by Solid-State NMR Spectroscopy

(2009) Ivan Hung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-quantum 19F–19F dipolar recoupling at ultra-fast magic angle spinning NMR: application to the assignment of 19F NMR spectra of inorganic fluorides

(2009) Qiang Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds

(2009) Peter J. Pallister et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides

(2009) Rebecca P. Chapman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: A combined computational–experimental 43Ca NMR approach

(2008) Christel Gervais et al.   CHEMICAL PHYSICS LETTERS

A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters

(2008) Todd M. Alam et al.   CHEMISTRY OF MATERIALS

Structure determination of β-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations

(2008) Charlotte Martineau et al.   DALTON TRANSACTIONS

Neutron Powder Diffraction, Multinuclear, and Multidimensional NMR Structural Investigation of Pb5Ga3F19

(2008) Charlotte Martineau et al.   INORGANIC CHEMISTRY

Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMRJCoupling in the Solid State

(2008) Siân A. Joyce et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding Environments. Insight into the Structure of the Vaterite CaCO3Polymorph by43Ca Solid-State NMR Spectroscopy

(2008) David L. Bryce et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Year-2008 nuclear quadrupole moments

(2008) Pekka Pyykkö   MOLECULAR PHYSICS

On the assignment of19F MAS NMR spectra of fluoroaluminates using through-space spectral edition of19F–27Al and19F–19F connectivities

(2008) Charlotte Martineau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing the Local Environments of Fluorine in Ce-Based Fluorite-Type Oxyfluorides with19F MAS NMR Spectroscopy

(2007) Laetitia Sronek et al.   Journal of Physical Chemistry C