We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of...

Most of the datasets to benchmark machine-learning models contain minimum-energy structures, or small fluctuations around stable geometries, and focus on the diversity of...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

The morphology, interfacial bonding energetics and charge transfer of Ni clusters and nanoparticles on slightly-reduced CeO2-x(111) surfaces at 100 to 300 K have been studied...

The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field....

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the...

The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic...

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting...

This data set contains atomic structures of liquid water and amorphous Li(x)Si in the XCrySDen structure format (XSF) [1]. Total energies are included as additional meta...

Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed...

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and...

This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

TBETA provides a simple graphical interface for building structures of two-terminal junctions of graphene nanoribbons (GNRs) at angles 60°, 120° and 180°. The electronic...

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as...

Graphene nanoribbons (GNRs) have attracted much interest due to their largely modifiable electronic properties. Manifestation of these properties requires atomically precise...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's post-combustion flue...

Anatomically realistic organ replicas or phantoms allow for accurate studies and reproducible research. To recreate a human kidney, mimicry of the viscoelastic properties of the...