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Showing 1–2 of 2 results
Advanced filters: Author: Yasmine S. Al-Hamdani Clear advanced filters

  • Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

    • Yasmine S. Al-Hamdani
    • Péter R. Nagy
    • Alexandre Tkatchenko
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-12

  • High-level methods to describe van der Waals interactions are limited due to their computational cost. This work introduces a new theoretical approach, that extends the dipolar many-body dispersion formalism to higher-order contributions, demonstrated to be applicable to practically-relevant systems and nano-environments.

    • Martin Stöhr
    • Mainak Sadhukhan
    • Alexandre Tkatchenko
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-9