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Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
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... -
SPAᴴM(a,b): encoding the density information from guess Hamiltonian in quantu...
Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes... -
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]... -
Solids that are also liquids: elastic tensors of superionic materials
This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in... -
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... -
koopmans: an open-source package for accurately and efficiently predicting sp...
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional... -
Automated mixing of maximally localized Wannier functions into target manifolds
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials.... -
Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
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... -
Nonlinear quantum magnetophononics in SrCu2(BO3)2
Harnessing the most advanced capabilities of quantum technologies will require the ability to control macroscopic quantum states of matter. Quantum magnetic materials provide a... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
Time-resolved oxidation state changes are key to elucidating the bifunctional...
In a unified regenerative fuel cell (URFC) or reversible fuel cell the oxygen bifunctional catalyst must switch reversibly between the oxygen reduction reaction (ORR), fuel cell... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the...