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Conformational tuning of magnetic interactions in coupled nanographenes
Phenalenyl (C₁₃H₉) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded... -
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... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
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... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
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... -
Benchmarking machine-readable vectors of chemical reactions on computed activ...
In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks.... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
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... -
Charge state-dependent symmetry breaking of atomic defects in transition meta...
The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry... -
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... -
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... -
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]...
