ArticleProceedings of the National Academy of Sciences of the United States of America2022
A complete description of thermodynamic stabilities of molecular crystals.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Machine Learning-Driven Refinement of Reactive Force Fields via Hierarchical "Center-Environment" Features for Energetic Molecular Crystals.Molecules (Basel, Switzerland) · 2026Article
- A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids.Journal of chemical theory and computation · 2026Article
- Article
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- Acid-Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals.The journal of physical chemistry letters · 2025Article
- 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.Communications chemistry · 2025Article
- Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.Chemical science · 2025Article
- One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods.Crystal growth & design · 2025Article
- Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.Faraday discussions · 2025Article
- Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.Faraday discussions · 2025Article
- Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions.ACS omega · 2024Article
- Pressure-induced shape and color changes and mechanical-stimulation-driven reverse transition in a one-dimensional hybrid halide.Nature communications · 2024Article
- Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces.International journal of molecular sciences · 2024Article
- First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio.Journal of chemical theory and computation · 2024Article
- Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.The journal of physical chemistry. A · 2024Article
- Cation Dynamics as Structure Explorer in Hybrid Perovskites-The Case of MAPbICrystal growth & design · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems.Chemical science · 2023Article
- A data-driven interpretation of the stability of organic molecular crystals.Chemical science · 2023Article
- Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differences are sensitively affected by the description of electronic structure, the statistical mechanics of the nuclei and the cell, and thermal expansion. The importance of these effects has been individually established, but rigorous free energy calculations for
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