Research output per year
Research output per year
Project Details
Description
This project aims to investigate how accurately sublimation free energy (ΔGsub) of small to medium sized organic molecules can be predicted by theoretical methods. We plan to use ab initio calculations from CASTEP and CRYSTAL09 to compare with lattice simulations, the latter performed in-house. Our motivation for the project is to improve our ability to predict solution free energy (ΔGsolv) (and solubility) from a thermodynamic cycle.
| Status | Active |
|---|---|
| Effective start/end date | 1/01/13 → … |
Fingerprint
Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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Are the sublimation thermodynamics of organic molecules predictable?
McDonagh, J., Palmer, D. S., van Mourik, T. & Mitchell, J. B. O., 17 Oct 2016, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . 52 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile28 Citations (Scopus)515 Downloads (Pure) -
Computing intrinsic aqueous solubility of crystalline organic molecules
Palmer, D. & Fedorov, M., 4 Sept 2013.Research output: Contribution to conference › Presentation/Speech
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First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
Palmer, D., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M., 11 Sept 2012, In: Journal of Chemical Theory and Computation . 8, 9, p. 3322–3337 16 p.Research output: Contribution to journal › Article › peer-review
82 Citations (Scopus)
Activities
- 1 Journal or guest editorship
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Journal of Physics: Condensed Matter (Journal)
Palmer, D. (Guest editor)
1 Jan 2015 → 1 Jan 2016Activity: Publication peer-review and editorial work types › Journal or guest editorship