Themed collection NMR crystallography
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., 2024, 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., 2024, 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., 2024, Advance Article
https://doi.org/10.1039/D4FD00072B
NMR Crystallography
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00151F
Accurate predictions of Chemical Shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00142G
Uniform Chi-Squared Model Probabilities in NMR Crystallography
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00114A
Crystal structure determination of Verinurad via proton-detected ultra-fast MAS NMR and machine learning
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00076E
Atomic-level structure of the amorphous drug Atuliflapon by NMR crystallography
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00078A
Exploring the crystallisation of aspirin in a confined porous material using solid-state nuclear magnetic resonance
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00123K
NMR Crystallization: In-Situ NMR Strategies for Monitoring the Evolution of Crystallization Processes
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00079J
First-principles NMR of oxide glasses boosted by machine learning
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00129J
Characterization of Ephedrine HCl and Pseudoephedrine HCl Using Quadrupolar NMR Crystallography Guided Crystal Structure Prediction
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00089G
The essential synergy of MD simulation and NMR in understanding amorphous drug forms
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00097H
Temperature-induced mobility in Octacalcium Phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00108G
A Combined 7Li NMR, Density Functional Theory and Operando Synchrotron X-Ray Powder Diffraction to Investigate a Structural Evolution of Cathode Material LiFeV2O7
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00077C
A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00100A
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
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00082J
Probing assembly/disassembly of ordered molecular hydrogels
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00081A
Organic NMR Crystallography: Enabling Progress for Applications to Pharmaceuticals and Plant Cell Walls
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00088A
The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00075G
Tracking Li atoms in real-time with ultra-fast NMR simulations
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00074A
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.