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- Journal Article
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- open access
GloMPO (Globally Managed Parallel Optimization) : a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
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- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds
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- Journal Article
- A1
- open access
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data