ArticleThe Journal of chemical physics2021
Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.
Article in The Journal of chemical physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- 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
- 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
- Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials.International journal of molecular sciences · 2023Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The ability to predict not only what organic crystal structures might occur but also the thermodynamic conditions under which they are the most stable would be extremely useful for discovering and designing new organic materials. The present study takes a step in that direction by predicting the temperature- and pressure-dependent phase boundary between the α and β polymorphs of resorcinol using density functional theory (DFT) and the quasi-harmonic approximation. To circumvent the major computational bottleneck associated with computing a well-converged phonon density of states via the supercell approach, a recently developed approximation is employed, which combines a supercell phonon density of states from dispersion-corrected third-order density functional tight binding [DFTB3-D3(BJ)] with frequency corrections derived from a smaller B86bPBE-XDM functional DFT phonon calculation on the crystallographic unit cell. This mixed DFT/DFTB quasi-harmonic approach predicts the lattice constants and unit cell volumes to within 1%-2% at lower pressures. It predicts the thermodynamic phase boundary in almost perfect agreement with the experiment, although this excellent agreement does reflect fortuitous cancellation of errors between the enthalpy and entropy of transition.
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Registered trials
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