Article-Journal

Electron–electron interactions between ELF basins
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Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models
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From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Study
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How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO
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Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate
AbstractHerein we use different computational methods to study the structure and energetic stability of the catalytic domain of the …
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Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies
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Peptide hydrolysis catalyzed by matrix metalloproteinase 2: A computational study
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Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study
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Theoretical simulation of AIN nanocrystals
Useful applications of the electron localization function in high-pressure crystal chemistry
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