219 datasets found

One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field...

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...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the...

The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we...

This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling...

This record contains the experimental results of the first ultrafast spectroscopic investigation of the electronic properties of SmB6, proposed to realize a Kondo topological...

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing...

The record contains the data to support the findings of our recent work on reversibility of the dehalogenation process in on-surface aryl-aryl coupling. In the emerging field of...

In this record we provide data to support our recent findings for the fabrication of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs. Multiple...

In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface...

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...

Being Wannierizable is not the end of the story for topological insulators. We introduce a family of topological insulators that would be considered trivial in the paradigm set...

The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement....

The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement....

This record contains the results of the first experimental investigation of the change in the electron dynamics across the topological phase transition from the type-II Weyl...

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl,...

The record contains data that support the work where we report the optical imaging and absorption spectroscopy on atomically precise armchair graphene nanoribbons (GNRs) on...

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...