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Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
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... -
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... -
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... -
Modeling the ferroelectric phase transition in barium titanate with DFT accur...
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT).... -
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...