ArticleCrystal growth & design2016
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.
Article in Crystal growth & design, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
11 citing papers in PubMed.
- A Novel Solid Form of Erlotinib: Synthesis by Heterogeneous Complexation and Characterization by NMR Crystallography.Crystal growth & design · 2025Article
- The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.Faraday discussions · 2025Article
- Spiers Memorial Lecture: NMR crystallography.Faraday discussions · 2025Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants.Journal of chemical theory and computation · 2022Article
- Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates.Molecules (Basel, Switzerland) · 2021Article
- Structure determination of an amorphous drug through large-scale NMR predictions.Nature communications · 2021Article
- Solid-state NMR spectroscopy.Nature reviews. Methods primers · 2021Article
- Interpol review of controlled substances 2016-2019.Forensic science international. Synergy · 2020Review
- Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints.Journal of the American Chemical Society · 2019Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.