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Spin-dependent interactions in orbital-density-dependent functionals: non-col...
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with... -
Dramatic acceleration of the Hopf cyclization on gold(111): from enediynes to...
Hopf et al. first reported the high-temperature 6π-electrocyclization of cis-hexa-1,3-diene-5-yne to benzene in 1969. Subsequent studies using this cyclization have been limited... -
Tailoring magnetism of graphene nanoflakes via tip-controlled dehydrogenation
Atomically precise graphene nanoflakes called nanographenes have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be... -
On-surface cyclization of vinyl groups on poly-para-phenylene involving an un...
On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication,... -
Ambipolar charge transfer of larger fullerenes enabled by the modulated surfa...
A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to... -
On-surface interchain coupling and skeletal rearrangement of indenofluorene p...
On-surface synthesis serves as a powerful approach to construct π-conjugated carbon nanostructures that are not accessible by conventional wet chemistry. Nevertheless, this... -
Understanding the role of Hubbard corrections in the rhombohedral phase of Ba...
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional... -
Sterically selective [3+3] cycloaromatization in the on-surface synthesis of ...
Surface-catalyzed reactions have been used to synthesize carbon nanomaterials with atomically pre-defined structures. The recent discovery of a gold surface-catalyzed [3+3]... -
Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅
We present high-quality angle-resolved photoemission (ARPES) and density functional theory calculations (DFT+U) of SmCoIn₅. We find broad agreement with previously published... -
On‐surface synthesis of edge‐extended zigzag graphene nanoribbons
In this record we provide the data to support our recent finding on the synthesis of edge-extended zigzag graphene nanoribbons. Graphene nanoribbons (GNRs) have gained... -
Steering large magnetic exchange coupling in nanographenes near the closed-sh...
The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin–orbit coupling than... -
Ultrafast frustration-breaking and magnetophononic driving of singlet excitat...
Ideal magnetic frustration forms the basis for the emergence of exotic quantum spin states that are entirely nonmagnetic. Such singlet spin states are the defining feature of...