20 items
Accepted Manuscript -
Paper
Accurate predictions of Chemical Shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Uniform Chi-Squared Model Probabilities in NMR Crystallography
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Crystal structure determination of Verinurad via proton-detected ultra-fast MAS NMR and machine learning
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Atomic-level structure of the amorphous drug Atuliflapon by NMR crystallography
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Exploring the crystallisation of aspirin in a confined porous material using solid-state nuclear magnetic resonance
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
High Throughput calculations and machine learning modeling of $^{17}\text{O}$ NMR in non-magnetic oxides
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
NMR Crystallization: In-Situ NMR Strategies for Monitoring the Evolution of Crystallization Processes
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
First-principles NMR of oxide glasses boosted by machine learning
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Characterization of Ephedrine HCl and Pseudoephedrine HCl Using Quadrupolar NMR Crystallography Guided Crystal Structure Prediction
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
The essential synergy of MD simulation and NMR in understanding amorphous drug forms
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Temperature-induced mobility in Octacalcium Phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
A 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
Accepted Manuscript -
Paper
A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
When can we trust structural models derived from pair distribution function measurements?
From the themed collection:
NMR crystallography
Accepted Manuscript -
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
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Probing assembly/disassembly of ordered molecular hydrogels
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Organic NMR Crystallography: Enabling Progress for Applications to Pharmaceuticals and Plant Cell Walls
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments
From the themed collection:
NMR crystallography
Accepted Manuscript -
Paper
Tracking Li atoms in real-time with ultra-fast NMR simulations
From the themed collection:
NMR crystallography
20 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.