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- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
- A1
- open access
An explicit approach to conceptual density functional theory descriptors of arbitrary order
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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
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- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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Tailoring metal-organic frameworks for adsorption applications
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Assessing the accuracy of new geminal-based approaches
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- Journal Article
- A1
- open access
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
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Direct computation of parameters for accurate polarizable force fields
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Conference Paper
- C3
- open access
ACKS2: atom-condensed Kohn Sham DFT approximated to second order