Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

New Methods and Applications in Solid-State NMR Spectroscopy of Quadrupolar Nuclei

(2014) Sharon E. Ashbrook et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids

(2013) Sharon E. Ashbrook et al.   ACCOUNTS OF CHEMICAL RESEARCH

Infrared signatures of OH-defects in wadsleyite: A first-principles study

(2013) M. Blanchard et al.   AMERICAN MINERALOGIST

Application of NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2

(2013) Valerie R. Seymour et al.   CRYSTENGCOMM

Thermodynamic properties of anhydrous and hydrous wadsleyite, β−Mg2SiO4

(2013) Sandro Jahn et al.   HIGH PRESSURE RESEARCH

Lithiation of silicon via lithium Zintl-defect complexes from first principles

(2013) Andrew J. Morris et al.   PHYSICAL REVIEW B

Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite

(2013) John M. Griffin et al.   Chemical Science

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

(2012) Christian Bonhomme et al.   CHEMICAL REVIEWS

Elucidation of the Al/Si Ordering in Gehlenite Ca2Al2SiO7 by Combined 29Si and 27Al NMR Spectroscopy/Quantum Chemical Calculations

(2012) Pierre Florian et al.   CHEMISTRY OF MATERIALS

Thermal phase transformations in LaGaO3 and LaAlO3 perovskites: An experimental and computational solid-state NMR study

(2012) Frédéric Blanc et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Defects in Doped LaGaO3Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics

(2011) Frédéric Blanc et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

(2011) Andrew J. Morris et al.   PHYSICAL REVIEW B

Investigation of hydrogen sites of wadsleyite: A neutron diffraction study

(2011) Asami Sano-Furukawa et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids

(2011) Thibault Charpentier   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Crystal structure of hydrous wadsleyite with 2.8% H2O and compressibility to 60 GPa

(2010) Y. Ye et al.   AMERICAN MINERALOGIST

Location and quantification of hydroxyl in wadsleyite: New insights

(2010) F. Deon et al.   AMERICAN MINERALOGIST

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

OHO Hydrogen Bond Geometries and NMR Chemical Shifts: From Equilibrium Structures to Geometric H/D Isotope Effects, with Applications for Water, Protonated Water, and Compressed Ice

(2009) Hans-Heinrich Limbach et al.   ISRAEL JOURNAL OF CHEMISTRY

First principles investigation of the structural and elastic properties of hydrous wadsleyite under pressure

(2009) Jun Tsuchiya et al.   JOURNAL OF GEOPHYSICAL RESEARCH

Solid-State 17O NMR Spectroscopy of Hydrous Magnesium Silicates: Evidence for Proton Dynamics

(2009) John M. Griffin et al.   Journal of Physical Chemistry C

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

(2009) Simon W. Reader et al.   Journal of Physical Chemistry C