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Density functional theory study of silicon nanowires functionalized by grafti...
Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new... -
Density functional theory study of silicon nanowires functionalized by grafti...
Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new... -
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... -
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorptio...
We provide the input files to reproduce the data presented in the work: Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) The files are... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this... -
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... -
Photochemical anisotropy and direction-dependent optical absorption propertie...
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this... -
Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride n...
Identification of the hydrogen lattice location in crystals is key to understanding and controlling hydrogen-induced properties. Combining nuclear reaction analysis with the ion... -
Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride n...
Identification of the hydrogen lattice location in crystals is key to understanding and controlling hydrogen-induced properties. Combining nuclear reaction analysis with the ion... -
Electronic decoupling and hole-doping of graphene nanoribbons on metal substr...
In this record we provide the data to support our recent finding on the intercalation of gold chloride underneath atomically precise graphene nanoribbons (GNRs). GNRs have a... -
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃
We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We... -
How to verify the precision of density-functional-theory implementations via ...
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter... -
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... -
DFT calculations of surface binding and interstitial hydrogen formation energ...
This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation... -
Preferential graphitic-nitrogen formation in pyridine-extended graphene nanor...
Graphene nanoribbons (GNRs), nanometer-wide strips of graphene, have garnered significant attention due to their tunable electronic and magnetic properties arising from quantum... -
Electronic and optical properties of the hydrogen boride sheet from the many-...
We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was... -
High-throughput magnetic co-doping and design of exchange interactions in a t...
Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical... -
High-throughput magnetic co-doping and design of exchange interactions in top...
Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...
