26 datasets found

<p>Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium...

<p>Dynamical control of the optical nonlinear properties in solids – with light itself – will be essential for the development of ultrafast photonic...

Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer...

Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms, particularly in heterogeneous catalysis. Single atom...

Recent advances in the synthesis of graphene fragments that possess unpaired π-electrons and display high-spin ground states have unlocked possibilities to explore exotic...

<p>Open-shell nanographenes have attracted significant attention due to their structurally tunable spin ground state. While most characterization has been conducted on...

<p>Polyacene analogues, consisting of short acene segments separated by nonbenzenoid rings, offer intriguing electronic properties and magnetic interactions....

Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with...

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional...

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 synthesis serves as a powerful approach to construct π-conjugated carbon nanostructures that are not accessible by conventional wet chemistry. Nevertheless, this...

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...

Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide,...

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...

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...

Graphene nanoribbons (GNRs), nanometer-wide strips of graphene, have garnered significant attention due to their tunable electronic and magnetic properties arising from quantum...

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...

On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication,...

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique....