Category: Highlights

Pt σ-donation induces strong relativistic effects on 29Si NMR

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Charge density and NMR unravel Ni-agostic bonding

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Hydrogen bonds in guanine quartets: cooperative effects

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A coupled TDDFT – atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems

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Water adsorption on graphene influenced by silica support

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Char combustion modeled with ReaxFF

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NEXAFS spectra of (metallo)phthalocyanines with DFT-TS

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Ru L2,3-edges XANES specta of a di-Ruthenium catalyst

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Diels-Alder reactions with Ti2C2@C78, M3N@C78, and C78

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Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

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