Themed collection NMR crystallography
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00088A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00155A
Spiers Memorial Lecture: NMR crystallography
We present an overview of current methods for chemical shift driven NMR crystallography, illustrated with applications to complex materials.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00151F
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00108G
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00100A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00123K
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00097H
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00114A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00089G
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00103F
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00076E
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00079J
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00077C
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00142G
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00078A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00081A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00075G
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00074A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00129J
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00082J
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00128A
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00106K
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.
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD00072B
Understanding dynamics and mechanisms: general discussion
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD90057J
Big data and simulations in NMR crystallography: general discussion
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD90054E
Generating models that describe complex disorder: general discussion
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD90056A
Challenges and opportunities for NMR calculations: general discussion
Faraday Discuss., 2025, Advance Article
https://doi.org/10.1039/D4FD90055C
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.