43 datasets found

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,...

The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental...

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,...

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,...

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...

The JuHemd (Jülich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and...

The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing...

This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase....

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,...

Thouless’ quantization of adiabatic particle transport permits to associate an integer topological charge with each atom of an electronically gapped material. If these charges...

This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase....

The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing...

Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane...

We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory...

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,...

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,...

We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical...

The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These...

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations,...