Article-Journal

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.
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Critic: a new program for the topological analysis of solid-state electron densities
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Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding
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Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective
AbstractWidely used chemical concepts like Pauli repulsion or hyperconjugation, and their role in determining rotation barriers or …
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Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide
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Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo
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Universal compressibility behaviour of ions in ionic crystals
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Using Pseudopotentials within the Interacting Quantum Atoms Approach
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Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different
EDF: Computing electron number probability distribution functions in real space from molecular wave functions
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