Themed collection NMR crystallography

27 items
Open Access Paper

Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls

The application of NMR crystallography to organic molecules is exemplified by case studies for a pharmaceutical salt and cellulose polymorphs.

Graphical abstract: Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls
From the themed collection: NMR crystallography
Open Access Paper

Concluding remarks: Faraday Discussion on NMR crystallography

This Faraday Discussion explored the field of NMR crystallography, considering recent developments in experimental and theoretical approaches, new advances in machine learning and applications to disordered, amorphous and dynamic materials.

Graphical abstract: Concluding remarks: Faraday Discussion on NMR crystallography
From the themed collection: NMR crystallography
Open Access Paper

Spiers Memorial Lecture: NMR crystallography

We present an overview of current methods for chemical shift driven NMR crystallography, illustrated with applications to complex materials.

Graphical abstract: Spiers Memorial Lecture: NMR crystallography
From the themed collection: NMR crystallography
Paper

Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography

Octacalcium phosphate (OCP) exhibits water mobility, evidenced via variable-temperature NMR. Molecular-dynamics simulations then offer a new description of OCP symmetry.

Graphical abstract: Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography
From the themed collection: NMR crystallography
Open Access Paper

A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR

A machine-learning approach for simulating Na/Al solid-state NMR spectra in zeolites was developed. Improved sampling provided insight into Al distributions and highlighted the importance of dynamical effects.

Graphical abstract: A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
From the themed collection: NMR crystallography
Open Access Paper

Exploring the crystallisation of aspirin in a confined porous material using solid-state nuclear magnetic resonance

In this study, nuclear magnetic resonance (NMR) is used to investigate the crystallisation behaviour of aspirin within a mesoporous SBA-15 silica material.

Graphical abstract: Exploring the crystallisation of aspirin in a confined porous material using solid-state nuclear magnetic resonance
From the themed collection: NMR crystallography
Open Access Paper

The essential synergy of MD simulation and NMR in understanding amorphous drug forms

Molecular dynamics (MD) simulations and chemical shifts from machine learning (ML) are used to rationalise key features of the 15N, 13C and 1H NMR spectra of the amorphous form of the drug irbesartan.

Graphical abstract: The essential synergy of MD simulation and NMR in understanding amorphous drug forms
From the themed collection: NMR crystallography
Paper

Uniform chi-squared model probabilities in NMR crystallography

The UC model assigns likelihoods to candidate structures in NMR crystallography based on a hierarchical Bayesian framework.

Graphical abstract: Uniform chi-squared model probabilities in NMR crystallography
From the themed collection: NMR crystallography
Open Access Paper

Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction

We report a quadrupolar guided NMR crystallography crystal structure prediction protocol as applied for pseudoephedrine HCl and ephedrine HCl. We explore the crystal structure prediction of pseudoephedrine HCl in the dosage form.

Graphical abstract: Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction
From the themed collection: NMR crystallography
Paper

Metastable layered lithium-rich niobium and tantalum oxides via nearly instantaneous cation exchange

A new layered polymorph of Li3NbO4 with coplanar [Nb4O16]12− clusters is discovered through ion exchange chemistry. The transformation of coplanar [Nb4O16]12− into the supertetrahedral [Nb4O16]12− clusters found in cubic c-Li3NbO4 is also explored.

Graphical abstract: Metastable layered lithium-rich niobium and tantalum oxides via nearly instantaneous cation exchange
From the themed collection: NMR crystallography
Open Access Paper

Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

The structure of an active pharmaceutical ingredient (API) is validated using solely ultra-fast 1H-detected experiments and machine learning without the need for dynamic nuclear polarization.

Graphical abstract: Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning
From the themed collection: NMR crystallography
Open Access Paper

NMR crystallization: in situ NMR strategies for monitoring the evolution of crystallization processes

We discuss the range of NMR techniques that have been utilized for in situ monitoring of crystallization processes, and new results are presented on several crystallization systems using the CLASSIC NMR strategy and other in situ NMR techniques.

Graphical abstract: NMR crystallization: in situ NMR strategies for monitoring the evolution of crystallization processes
From the themed collection: NMR crystallography
Paper

Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7

We apply density functional theory (DFT) calculations to assign the experimental signals observed in 7Li NMR spectra of pristine and lithiated LiFeV2O7 framework.

Graphical abstract: Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7
From the themed collection: NMR crystallography
Open Access Paper

Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals

mGGA exchange–correlation functionals give improved predictions over GGA functionals for NMR chemical shifts in a range of inorganic solids.

Graphical abstract: Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals
From the themed collection: NMR crystallography
Open Access Paper

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography.

Graphical abstract: Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography
From the themed collection: NMR crystallography
Open Access Paper

Probing assembly/disassembly of ordered molecular hydrogels

Using multicomponent gels based on Phe and amino-L-phenylalanine (NH2-Phe), we explore the trends of assembly and disassembly of the gels depending on their compositions and patterns of intermolecular interactions in the gel fibres and at the fibre/solution interfaces.

Graphical abstract: Probing assembly/disassembly of ordered molecular hydrogels
From the themed collection: NMR crystallography
Open Access Paper

The EFG Rosetta Stone: translating between DFT calculations and solid state NMR experiments

7Li EFG reference scale: translation of first principles simulations to experimental quadrupolar couplings in solid state.

Graphical abstract: The EFG Rosetta Stone: translating between DFT calculations and solid state NMR experiments
From the themed collection: NMR crystallography
Open Access Paper

Tracking Li atoms in real-time with ultra-fast NMR simulations

Using machine learning we are able simulate Li dynamics and predict the autocorrelation function for 7Li spin alignment echo NMR in crystalline and amorphous Li3PS4.

Graphical abstract: Tracking Li atoms in real-time with ultra-fast NMR simulations
From the themed collection: NMR crystallography
Open Access Paper

First-principles NMR of oxide glasses boosted by machine learning

Machine-learning prediction of NMR tensors allows simulation NMR experiments at finite temperature for models of thousands of atoms.

Graphical abstract: First-principles NMR of oxide glasses boosted by machine learning
From the themed collection: NMR crystallography
Open Access Paper

Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model

We use a mesoscopic model to simulate NMR spectra of ions diffusing in carbon particles of various sizes. We obtain complex spectra, with broad and narrow peaks, and show that including polydispersity is essential to recover experimental features.

Graphical abstract: Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model
From the themed collection: NMR crystallography
Paper

High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides

In this study, we have successfully developed a comprehensive high-throughput workflow for evaluating and predicting 17O NMR parameters in non-magnetic oxide crystals.

Graphical abstract: High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides
From the themed collection: NMR crystallography
Open Access Paper

When can we trust structural models derived from pair distribution function measurements?

In this paper, we explore the importance of biasing structure refinement by model likelihood as a methodology for discriminating between different possible structure solutions.

Graphical abstract: When can we trust structural models derived from pair distribution function measurements?
From the themed collection: NMR crystallography
Paper

The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions

This study has investigated the impact improving the quality of molecular crystal geometries can have on the accuracy of predicted 13C and 15N chemical shifts in organic crystals.

Graphical abstract: The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions
From the themed collection: NMR crystallography
Discussion

Understanding dynamics and mechanisms: general discussion

From the themed collection: NMR crystallography
Discussion

Big data and simulations in NMR crystallography: general discussion

From the themed collection: NMR crystallography
Discussion

Generating models that describe complex disorder: general discussion

From the themed collection: NMR crystallography
Discussion

Challenges and opportunities for NMR calculations: general discussion

From the themed collection: NMR crystallography
27 items

About this collection

We are delighted to share with you a selection of the papers associated with a Faraday Discussion on NMR crystallography. More information about the related event may be found here: http://rsc.li/nmr-fd2024. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the discussions will be published after the event.

The meeting will comprise the following four interrelated themes: Big Data and Simulations in NMR Crystallography, Challenges and Opportunities for NMR Calculations, Generating Models that Describe Complex Disorder, Understanding Dynamics and Mechanisms.

On behalf of the Scientific Committee, we hope you join us and participate in this exciting event, and that you enjoy these articles and the record of the discussion.

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