ArticleChemical science2020
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- Assessing crystallisation behaviour in molecular crystals through particle rugosities.Communications chemistry · 2026Article
- A Conceptual Framework for the Crystallizability of Organic Compounds.Journal of the American Chemical Society · 2025Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.Journal of the American Chemical Society · 2025Article
- Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations.Journal of chemical theory and computation · 2025Article
- Polymorph Selection and Derivatization in Enantiomerically Pure Medicarpin: Crystallographic and Computational Insights.Molecules (Basel, Switzerland) · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.Chemical science · 2025Article
- Multi-Level Coupled-Cluster Description of Crystal Lattice Energies.Journal of chemical theory and computation · 2025Article
- Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions.ACS omega · 2024Article
- Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.The journal of physical chemistry. A · 2024Article
- Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.The journal of physical chemistry. A · 2024Article
- Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.Journal of chemical theory and computation · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Article
- Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX.Crystal growth & design · 2023Article
- XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.Chemical science · 2023Article
- A theoretical framework for the design of molecular crystal engines.Chemical science · 2023Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Molecular crystal structure prediction is increasingly being applied to study the solid form landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in crystal structure prediction, van der Waals-inclusive density functional theory (DFT) methods exhibit serious failures predicting the polymorph stabilities for a number of systems exhibiting conformational polymorphism, where changes in intramolecular conformation lead to different intermolecular crystal packings. Here, the stabilities of the conformational polymorphs of
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Registered trials
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