ReviewChemical science2017
Quantum crystallography.
Review in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 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
38 citing papers in PubMed, 147 citations in OpenAlex.
- Are crystal structures getting better? A temporal and elemental analysis of the Cambridge Structural Database.Acta crystallographica. Section C, Structural chemistry · 2026Article
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.Chemical science · 2025Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis.Journal of the American Chemical Society · 2025Article
- Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.Journal of applied crystallography · 2025Article
- Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints.IUCrJ · 2025Article
- Article
- Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Solid-state calculations for iterative refinement in quantum crystallography using the multipole model.IUCrJ · 2025Article
- Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography.IUCrJ · 2025Article
- Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography.IUCrJ · 2025Article
- Application of a quantum crystallographic protocol to YLID, the world's most common crystal structure.Scientific reports · 2025Article
- A quantum crystallographic protocol for general use.Scientific reports · 2025Article
- Intrusion of quantum crystallography into classical lands.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Experimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- The total energy from X-ray electron density?Journal of molecular modeling · 2025Article
- Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Article
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 at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.
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.