- 6 results
Search results
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2025
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Gustafsson, H., Schwarz, F., Smolders, T., Barthel, S. & Mace, A., 23 Sept 2025, In: Journal of Chemical Theory and Computation. 21, 18, p. 8669-8682 14 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
2024
Computationally efficient DFT-based sampling of ion diffusion in crystalline solids
Gustafsson, H., Schwarz, F., Smolders, T., Barthel, S. & Mace, A., 15 Oct 2024.Research output: Working paper / Preprint › Preprint › Academic
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2023
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Gustafsson, H., Kozdra, M., Smit, B., Barthel, S. & Mace, A., 19 Dec 2023, In: Journal of Chemical Theory and Computation. 20, 1, p. 18-29 12 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
2020
Energy-based descriptors for photo-catalytically active metal-organic framework discovery
Fumanal, M., Capano, G., Barthel, S., Smit, B. & Tavernelli, I., 28 Feb 2020, In: Journal of Materials Chemistry A. 2020, 8, p. 4473-4482 10 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open AccessFile345 Downloads (Pure) -
2019
Automated Multiscale Approach to Predict Self-Diffusion from a Potential Energy Field
Mace, A., Barthel, S. & Smit, B., 9 Apr 2019, In: Journal of Chemical Theory and Computation. 15, 4, p. 2127-2141 15 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure
Meyer, B., Barthel, S., Mace, A., Vannay, L., Guillot, B., Smit, B. & Corminboeuf, C., 4 Apr 2019, In: Journal of Physical Chemistry Letters. 10, 7, p. 1482-1488 7 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access