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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 energy levels in a material, and can be used to approximate its optical and... -
Assessing the persistence of chalcogen bonds in solution with neural network ...
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet,... -
On-surface synthesis and characterization of nitrogen-substituted undecacenes
In this record, we provide the data supporting our recent results on the synthesis of nitrogen-substituted undecacene analogs. Heteroatom substitution in acenes allows to tailor... -
Double-Hybrid Density functionals for the condensed phase: gradients, stress ...
Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of... -
A machine learning model of chemical shifts for chemically and structurally d...
Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the... -
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... -
On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure...
In this record we provide data supporting our recent results discussed in the fabrication of non-benzenoid nanographenes. Nanographenes (NGs) have gained increasing attention... -
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... -
Effects of perturbation order and basis set on alchemical predictions within ...
This Dataset contains Supplementary information to the article "Effects of perturbation order and basis set on alchemical predictions" by Giorgio Domenichini, Guido Falk von... -
Chemical Shifts in Molecular Solids by Machine Learning Datasets
We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to... -
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... -
Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe
Weyl semimetals in three-dimensional crystals provide the paradigm example of topologically protected band nodes. It is usually taken for granted that a pair of colliding Weyl... -
On-surface synthesis of polyazulene with 2,6-connectivity
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves not only as a prototype for fundamental studies but also as a versatile building block for functional... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
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... -
Learning the electronic density of states in condensed matter
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern... -
Learning the electronic density of states in condensed matter
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern...
