46 datasets found

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...

<p dir="ltr">Density functional theory (DFT) is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable...

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,...

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,...

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,...

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,...

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building...

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building...

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory,...

The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors...

<p>Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive....

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...

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