Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

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

(2016) Robert F. Moran et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Joint Experimental and Computational 17O and 1H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

(2015) Rıza Dervişoğlu et al.   CHEMISTRY OF MATERIALS

Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties

(2015) Carl P. Romao et al.   CHEMISTRY OF MATERIALS

Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries

(2015) Hyeyoung Jung et al.   CHEMISTRY OF MATERIALS

Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion

(2015) Gunwoo Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unusual Intermolecular “Through-Space” J Couplings in P–Se Heterocycles

(2015) Paula Sanz Camacho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies

(2015) Ruidy Nemausat et al.   PHYSICAL REVIEW B

An NMR crystallographic approach to monitoring cation substitution in the aluminophosphate STA-2

(2015) Valerie R. Seymour et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Long- and Short-Range Constraints for the Structure Determination of Layered Silicates with Stacking Disorder

(2014) Sylvian Cadars et al.   CHEMISTRY OF MATERIALS

Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics

(2014) Martin Dračínský et al.   CHEMISTRY-A EUROPEAN JOURNAL

Probing interactions through space using spin–spin coupling

(2014) Martin W. Stanford et al.   DALTON TRANSACTIONS

Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple

(2014) Bartomeu Monserrat et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

(2014) Timothy F. G. Green et al.   JOURNAL OF CHEMICAL PHYSICS

Indirect “No-Bond” 31P···31P Spin–Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations

(2014) Thomas Wiegand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System

(2014) Kimberly A. See et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory in the solid state

(2014) P. J. Hasnip et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Thermodynamically stable lithium silicides and germanides from density functional theory calculations

(2014) Andrew J. Morris et al.   PHYSICAL REVIEW B

High Frequency Dynamic Nuclear Polarization

(2013) Qing Zhe Ni et al.   ACCOUNTS OF CHEMICAL RESEARCH

Topological, Geometric, and Chemical Order in Materials: Insights from Solid-State NMR

(2013) Dominique Massiot et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

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

An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide

(2013) Dmytro V. Dudenko et al.   CRYSTENGCOMM

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

(2013) Martin Dračínský et al.   CRYSTENGCOMM

Synthesis and Structure Determination of CaSi1/3B2/3O8/3: A New Calcium Borosilicate

(2013) Emmanuel Véron et al.   INORGANIC CHEMISTRY

Heteronuclear Spin Decoupling in Solid-State Nuclear Magnetic Resonance: Overview and Outlook

(2013) P. K. Madhu   ISRAEL JOURNAL OF CHEMISTRY

Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation

(2013) Chiara Ferrara et al.   Journal of Physical Chemistry C

A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT-D Calculations

(2013) Nicolas Folliet et al.   Journal of Physical Chemistry C

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

(2013) Maria Baias et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NMR crystallography of α-poly(l-lactide)

(2013) Tomasz Pawlak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

(2013) Maria Baias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes

(2013) Scott Sneddon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

(2013) Thibault Charpentier et al.   RSC Advances

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

SMARTER crystallography of the fluorinated inorganic–organic compound Zn3Al2F12·[HAmTAZ]6

(2012) Charlotte Martineau et al.   DALTON TRANSACTIONS

Vibrational averaging of the chemical shift in crystalline α-glycine

(2012) Martin Dračínský et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2012) Martin R. Mitchell et al.   Journal of Physical Chemistry C

Multinuclear Magnetic Resonance Crystallographic Structure Refinement and Cross-Validation Using Experimental and Computed Electric Field Gradients: Application to Na2Al2B2O7

(2012) Frédéric A. Perras et al.   Journal of Physical Chemistry C

Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy

(2012) Alfonso Pedone et al.   Journal of Physical Chemistry C

Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations

(2012) Charlotte Martineau et al.   JOURNAL OF SOLID STATE CHEMISTRY

Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility

(2012) Lucienne Buannic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane–Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations

(2012) Thomas Wiegand et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal–organic frameworks, STAM-1 and HKUST-1

(2012) Daniel M. Dawson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Measurement and calculation of 13C chemical shift tensors in α-glucose and α-glucose monohydrate

(2011) Darren H. Brouwer et al.   CANADIAN JOURNAL OF CHEMISTRY

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2adsorption

(2011) John P. S. Mowat et al.   DALTON TRANSACTIONS

93Nb NMR and DFT investigation of the polymorphs of NaNbO3

(2011) Karen E. Johnston et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Aymeric Sadoc et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

(2010) Andrew M. Walker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Magnesium incorporation into hydroxyapatite

(2010) Danielle Laurencin et al.   BIOMATERIALS

Distinguishing hydrogen bonding networks in α-d-galactose using NMR experiments and first principles calculations

(2010) Mikhail Kibalchenko et al.   CHEMICAL PHYSICS LETTERS

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

Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces

(2010) Mark Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

(2010) Itzam De Gortari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

(2010) Elodie Salager et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

(2010) Karen E. Johnston et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

(2010) Darren H. Brouwer et al.   MAGNETIC RESONANCE IN CHEMISTRY

Dynamics on the microsecond timescale in hydrous silicates studied by solid-state 2H NMR spectroscopy

(2010) John M. Griffin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Martin R. Mitchell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Detecting solid-state reactivity in 10-hydroxy-10,9-boroxophenanthrene using NMR spectroscopy

(2010) Diego Carnevale et al.   TETRAHEDRON

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

(2009) Jean-Nicolas Dumez et al.   JOURNAL OF CHEMICAL PHYSICS

Intermolecular shielding contributions studied by modeling the C13 chemical-shift tensors of organic single crystals with plane waves

(2009) Jessica C. Johnston 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

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

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

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

(2009) Anmin Zheng 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

Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

(2009) Cory M. Widdifield et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

GIPAW (gauge including projected augmented wave) and local dynamics in 13C and 29Si solid state NMR: the study case of silsesquioxanes (RSiO1.5)8

(2009) Christel Gervais et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Powder NMR crystallography of thymol

(2009) Elodie Salager et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

(2009) Peter J. Byrne et al.   SOLID STATE SCIENCES

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

(2008) Jerome Cuny et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

NMR Crystallography of Zeolites: Refinement of an NMR-Solved Crystal Structure Using ab Initio Calculations of29Si Chemical Shift Tensors

(2008) Darren H. Brouwer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Sharon E. Ashbrook et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

(2008) Robin K. Harris et al.   PURE AND APPLIED CHEMISTRY