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A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer... -
HP - A code for the calculation of Hubbard parameters using density-functiona...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and... -
Pulay forces in density-functional theory with extended Hubbard functionals: ...
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use... -
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... -
Understanding the role of Hubbard corrections in the rhombohedral phase of Ba...
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional... -
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... -
Evaluation of photocatalysts for water splitting through combined analysis of...
To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series... -
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... -
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...
