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- Journal Article
- A1
- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
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- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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- Journal Article
- A1
- open access
The ReaxFF reactive force-field : development, applications and future directions