-
Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolyme...
On‐surface synthesis is a unique tool for growing low‐dimensional carbon nanomaterials with precise structural control down to the atomic level. One of the most applied... -
Understanding thermal quenching of photoluminescence in oxynitride phosphors ...
Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting device (WLEDs) applications, as thermal quenching of their... -
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio... -
On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents
In this record we provide the data to support our recent finding on surface catalyzed cycloaromatization. Immobilization of organic building blocks on metal surfaces and their... -
Large-cavity coronoids with different inner and outer edge structures
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our... -
On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenze...
In this record we provide data to support our recent findings related to the fabrication of π-conjugated ladder-type polymers comprising nonbenzenoid moieties. On-surface... -
Band gap of atomically precise graphene nanoribbons as a function of ribbon l...
The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of... -
Temperature dependence of the electronic structure of semiconductors and insu...
The renormalization of electronic eigenenergies due to electron-phonon coupling (temperature dependence and zero-point motion effect) is sizable in many materials with light... -
On‐surface synthesis and characterization of triply fused porphyrin–graphene ...
On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons... -
Origin of low carrier mobilities in halide perovskites
Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron... -
On-surface light-induced generation of higher acenes and elucidation of their...
In this work we demonstrate the on surface synthesis of nonacene and heptacene and we discuss their open shell character comparing experimental evidence to theoretical... -
RMapDB: chemical reaction route map data for quantum mechanical-based data ch...
The record contains quantum mechanical (QM) global reaction route map (r-map) data. R-map is chemical reaction pathway networks, which compose equilibrium (EQ) and dissociation... -
On-Surface Synthesis of a Non-Planar Porous Nanographene
In a recent publication we demonstrated the on surface synthesis of a porous nanographene and we characterized its electronic properties combining spectroscopy experiments to... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to... -
JuCLS database of core-level shifts from all-electron density functional theo...
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as... -
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... -
Metallic carbon nanotube quantum dots with broken symmetries as a platform fo...
In this record we provide data to support our recent findings related to carbon nanotube based quantum dots for tunable terahertz detection. Generating and detecting radiation... -
Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and...
Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic... -
On-surface synthesis of super-heptazethrene
Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has... -
On-surface activation of benzylic C–H bonds for the synthesis of pentagon-fus...
In this record we provide data to support our recent findings related to the fabrication of pentagon-fused graphene nanoribbons. Graphene nanoribbons (GNRs) have potential for...