ArticleChemical science2018
Article in Chemical science, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
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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
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Who cites it
16 citing papers in PubMed.
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations.Journal of chemical theory and computation · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Multi-Level Coupled-Cluster Description of Crystal Lattice Energies.Journal of chemical theory and computation · 2025Article
- Unraveling the conglomeratic nature of methanol clusters adsorbed on graphene surfaces. Insights from molecular dynamics simulations.RSC advances · 2025Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- The seventh blind test of crystal structure prediction: structure ranking methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio.Journal of chemical theory and computation · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Coupled-Cluster Density-Based Many-Body Expansion.The journal of physical chemistry. A · 2023Article
- A complete description of thermodynamic stabilities of molecular crystals.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.The Journal of chemical physics · 2021Article
- Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystalsChemical science · 2020Article
- Control and prediction of the organic solid state: a challenge to theory and experimentProceedings. Mathematical, physical, and engineering sciences · 2018Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Organic crystals frequently adopt multiple distinct polymorphs exhibiting different properties. The ability to predict not only what crystal forms might occur, but under what experimental thermodynamic conditions those polymorphs are stable would be immensely valuable to the pharmaceutical industry and others. Starting only from knowledge of the experimental crystal structures, this study successfully predicts the methanol crystal polymorph phase diagram from first-principles quantum chemistry, mapping out the thermodynamic regions of stability for three polymorphs over the range 0-400 K and 0-6 GPa. The agreement between the predicted and experimental phase diagrams corresponds to predicting the relative polymorph free energies to within ∼0.5 kJ mol
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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.