ArticleChemical science2023
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.
Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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23 citing papers in PubMed.
- Best practices in `0 K' DFT energy calculations on molecular crystal structures.Acta crystallographica. Section C, Structural chemistry · 2026Article
- Adiabatic Connection Methods Applied to Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Measuring the molecular origins of stiffness in organic semiconductors.Nature communications · 2026Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.Journal of chemical theory and computation · 2025Article
- Influences of Basis Set and Electronic Exchange-Correlation on Low-Frequency Vibrations and Stability of Paracetamol Polymorphs.Journal of chemical theory and computation · 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
- One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods.Crystal growth & design · 2025Article
- Adapting hybrid density functionals with machine learning.Science advances · 2025Article
- 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
- 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
- The seventh blind test of crystal structure prediction: structure generation methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- The seventh blind test of crystal structure prediction: structure ranking methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Non-invasive detection of hazardous materials with a thermal-to-epithermal neutron station: a feasibility study towards practical application.Scientific reports · 2024Article
- Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.Journal of chemical theory and computation · 2024Article
- Cation Dynamics as Structure Explorer in Hybrid Perovskites-The Case of MAPbICrystal growth & design · 2024Article
- Effect of [Crystal growth & design · 2023Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
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3 authors.
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Abstract
Molecular crystals are important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals. The exchange-hole dipole moment (XDM) dispersion model has shown good performance in the calculation of relative and absolute lattice energies of molecular crystals, although it has traditionally been applied in combination with plane-wave/pseudopotential approaches. This has limited XDM to use with semilocal functional approximations, which suffer from delocalization error and poor quality conformational energies, and to systems with a few hundreds of atoms at most due to unfavorable scaling. In this work, we combine XDM with numerical atomic orbitals, which enable the efficient use of XDM-corrected hybrid functionals for molecular crystals. We test the new XDM-corrected functionals for their ability to predict the lattice energies of molecular crystals for the X23 set and 13 ice phases, the latter being a particularly stringent test. A composite approach using a XDM-corrected, 25% hybrid functional based on B86bPBE achieves a mean absolute error of 0.48 kcal mol
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